<?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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000136770</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="7.2282"
                        y3="-0.1079"
                        z3="-1.5008"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.7435"
                        y3="2.3427"
                        z3="0.5178"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.6908"
                        y3="-2.2887"
                        z3="0.6339"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.3130"
                        y3="0.0361"
                        z3="0.7210"/>
                  <atom elementType="C" id="a5" x3="2.0862" y3="0.0260" z3="0.1124"/>
                  <atom elementType="C" id="a6" x3="1.0451" y3="0.0655" z3="1.2267"/>
                  <atom elementType="C" id="a7" x3="3.5212" y3="0.0776" z3="0.6479"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.5400"
                        y3="0.0226"
                        z3="-0.4961"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.3377"
                        y3="0.6857"
                        z3="-0.0589"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.3208"
                        y3="-0.7008"
                        z3="-0.0236"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.0443"
                        y3="1.1672"
                        z3="0.4248"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.0162"
                        y3="-1.1258"
                        z3="0.4830"/>
                  <atom elementType="C"
                        id="a13"
                        x3="5.9802"
                        y3="-0.0260"
                        z3="-0.0094"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.4408"
                        y3="1.3918"
                        z3="-0.4928"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.4062"
                        y3="-1.4545"
                        z3="-0.4206"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.5524"
                        y3="0.6488"
                        z3="-0.9006"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.5353"
                        y3="-0.7605"
                        z3="-0.8646"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.9211"
                        y3="0.8684"
                        z3="-0.5712"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.9481"
                        y3="-0.8862"
                        z3="-0.4817"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.1734"
                        y3="0.9790"
                        z3="1.8185"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.1843"
                        y3="-0.7955"
                        z3="1.8904"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.6693"
                        y3="0.9962"
                        z3="1.2279"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.6873"
                        y3="-0.7669"
                        z3="1.3274"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.3990"
                        y3="0.8952"
                        z3="-1.1466"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.3383"
                        y3="-0.8605"
                        z3="-1.1161"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.2413"
                        y3="0.8675"
                        z3="0.5645"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.1697"
                        y3="-0.9138"
                        z3="0.6005"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.4545"
                        y3="2.4750"
                        z3="-0.5201"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.3936"
                        y3="-2.5377"
                        z3="-0.3928"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.4440"
                        y3="1.1627"
                        z3="-1.2504"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.4140"
                        y3="-1.3129"
                        z3="-1.1872"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
               </bondArray>
               <formula concise="C 13 H 14 Br 1 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">282.0485999999998</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/C13H14BrNO2/c14-8-4-1-5-9-15-12(16)10-6-2-3-7-11(10)13(15)17/h2-3,6-7H,1,4-5,8-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,16,17,8,5,14,15,13,6,9,10,11,12,1,4,2,3/E:(2,3)(6,7)(10,11)(12,13)(16,17)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:31BrO1O1NCCCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;;s9;s2s4s9;s3s4s10;s1s8;s9;s10;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s13;s13;s14;s15;s16;s17;/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-10173.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=000136770.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">000136770</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">79 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 2 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 13 13 14 14 15 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">13 11 12 6 11 12 6 7 18 19 20 21 8 22 23 13 24 25 10 11 14 12 15 26 27 16 28 17 29 17 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.9464 1.2169 1.217 1.4495 1.3791 1.3788 1.5255 1.5325 1.0974 1.0973 1.096 1.096 1.5329 1.0964 1.0966 1.521 1.0975 1.0977 1.3871 1.4624 1.3797 1.4626 1.3798 1.0936 1.0937 1.3979 1.0836 1.3977 1.0836 1.4099 1.0869 1.0869</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">6 6 11 6 6 6 7 7 18 4 4 4 5 5 20 5 5 5 8 8 22 7 7 7 13 13 24 10 10 11 9 9 12 2 2 4 3 3 4 1 1 1 8 8 26 9 9 16 10 10 17 14 14 17 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">11 12 12 7 18 19 18 19 19 5 20 21 20 21 21 8 22 23 22 23 23 13 24 25 24 25 25 11 14 14 12 15 15 4 9 9 4 10 10 8 26 27 26 27 27 16 28 28 17 29 29 17 30 30 16 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">123.7199 123.7215 112.5585 112.5152 109.4193 109.336 109.4329 109.5731 106.3763 112.5862 108.3593 108.3209 109.6404 109.5921 108.2359 111.1217 109.8481 109.4158 109.5771 109.5207 107.2754 113.0581 109.1739 109.1637 109.6773 109.2091 106.3358 108.0546 121.9585 129.9869 108.0678 121.9464 129.9858 130.1477 124.1889 105.6632 130.3513 123.9946 105.654 111.3019 106.4638 106.3826 111.5862 111.6204 109.2219 117.0973 121.9778 120.9248 117.1063 121.972 120.9217 120.9454 119.6627 119.3919 120.9461 119.6705 119.3834</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">11 11 11 12 12 12 6 6 12 12 6 6 11 11 7 7 7 18 18 18 19 19 19 6 6 6 18 18 18 19 19 19 5 5 5 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 11 11 14 14 10 10 14 14 10 10 11 11 9 9 15 15 9 9 12 12 9 9 28 28 10 10 29 29 14 14 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">6 6 6 6 6 6 11 11 11 11 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="82">5 20 21 5 20 21 2 9 2 9 3 10 3 10 4 20 21 4 20 21 4 20 21 8 22 23 8 22 23 8 22 23 13 24 25 13 24 25 13 24 25 1 26 27 1 26 27 1 26 27 12 15 12 15 2 4 2 4 16 28 16 28 3 4 3 4 17 29 17 29 17 30 17 30 16 31 16 31 15 31 15 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="82">-90.9726 30.4676 147.6746 89.0252 -149.5346 -32.3276 -0.3086 179.5601 179.6933 -0.4379 0.313 -179.5656 -179.6889 0.4324 179.1716 58.4634 -60.2026 57.3003 -63.4079 177.9261 -58.8373 -179.5455 61.7885 179.4557 -59.1223 58.3932 -58.6807 62.7414 -179.7432 57.599 179.0211 -63.4635 -176.0193 61.605 -54.2503 62.4002 -59.9756 -175.8309 -55.0184 -177.3942 66.7505 179.5808 -61.6418 60.8832 -58.325 60.4524 -177.0226 57.8373 176.6148 -60.8603 -0.0091 179.9251 -179.9237 0.0106 -179.8598 0.2615 0.0456 -179.8331 -0.0366 179.9728 -179.9306 0.0788 179.8648 -0.2467 -0.0623 179.8261 0.0101 -179.9737 179.9285 -0.0553 0.0428 -179.9862 -179.9665 0.0044 -0.0034 -179.9995 179.9806 -0.0155 -0.0238 179.9723 -179.9947 0.0013</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">181</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">186</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">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 8385 NPrTT= 42289 LenC2= 7386 LenP2D= 24150.</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= 199 RedAO= T EigKep= 6.37D-04 NBF= 199</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 199 1.00D-06 EigRej= -1.00D+00 NBFU= 199</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 12 out of a maximum of 181</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="87">0.00064 0.00191 0.00337 0.00387 0.00471 0.01418 0.01667 0.01729 0.01973 0.01999 0.02020 0.02064 0.02067 0.02234 0.02243 0.02255 0.03045 0.03582 0.03671 0.03727 0.04269 0.04327 0.04693 0.04843 0.04901 0.05176 0.05460 0.05603 0.08099 0.08186 0.08342 0.09710 0.11937 0.12034 0.12046 0.12724 0.14544 0.16000 0.16000 0.16002 0.16006 0.16060 0.17147 0.21810 0.21874 0.22000 0.22093 0.22209 0.22462 0.23114 0.24380 0.24528 0.24986 0.24991 0.25000 0.26100 0.29171 0.29692 0.29845 0.30856 0.33943 0.33957 0.33972 0.34040 0.34065 0.34111 0.34119 0.34251 0.34400 0.34611 0.34730 0.35166 0.35173 0.35450 0.35559 0.36352 0.39530 0.40273 0.42923 0.43492 0.45778 0.47931 0.48018 0.48112 0.49710 0.92080 0.96679</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.64223314D-09.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00055955 0.00000016</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000010 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="171">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 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 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="171">3.84952 2.37386 2.37452 2.77762 2.69633 2.69428 2.92169 2.91990 2.09198 2.09116 2.08808 2.08897 2.93072 2.09662 2.09694 2.89084 2.09069 2.09037 2.67717 2.83298 2.65039 2.83329 2.65033 2.08125 2.08126 2.68292 2.06822 2.68294 2.06823 2.67949 2.06967 2.06969 2.16492 2.16319 1.95494 1.94546 1.90541 1.90403 1.91618 1.91547 1.87591 1.96465 1.86938 1.88050 1.92523 1.92018 1.90201 1.95209 1.91084 1.90925 1.91426 1.91209 1.86317 1.93783 1.91560 1.91352 1.91369 1.91412 1.86775 1.89271 2.11990 2.27057 1.89249 2.11962 2.27107 2.18017 2.26095 1.84206 2.17950 2.26109 1.84258 1.94324 1.82349 1.82362 1.96891 1.96835 1.92547 2.05153 2.10843 2.12322 2.05162 2.10856 2.12300 2.11178 2.08820 2.08320 2.11191 2.08817 2.08310 -1.67441 0.44456 2.48855 1.44827 -2.71595 -0.67196 -0.01888 3.12766 3.13964 0.00300 0.02054 -3.12694 -3.13796 -0.00225 3.13994 1.05309 -1.04576 1.02009 -1.06676 3.11757 -1.02522 -3.11207 1.07226 3.12257 -1.03513 1.00093 -1.04703 1.07845 3.11451 1.01122 3.13670 -1.11043 3.13926 1.02065 -1.02618 1.01574 -1.10287 3.13348 -1.02392 3.14066 1.09383 3.13921 -1.10025 1.09569 -1.02425 1.01947 -3.06777 1.02181 3.06554 -1.02171 0.00126 3.14066 -3.13824 0.00116 -3.13889 -0.00256 0.00037 3.13670 -0.00158 3.13929 -3.14058 0.00029 3.13586 0.00053 -0.00329 -3.13861 0.00033 -3.14096 3.13920 -0.00209 0.00057 -3.14099 -3.14029 0.00133 -0.00133 3.14056 3.13996 -0.00133 0.00089 -3.14100 -3.14072 0.00057</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="171">0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="171">0.00003 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00005 0.00000 -0.00004 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00003 0.00002 -0.00004 0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00029 -0.00028 -0.00025 -0.00018 -0.00017 -0.00015 0.00006 0.00006 -0.00004 -0.00004 -0.00004 -0.00006 0.00006 0.00004 0.00034 0.00035 0.00034 0.00030 0.00031 0.00030 0.00030 0.00031 0.00030 0.00003 0.00003 0.00004 0.00006 0.00006 0.00007 0.00007 0.00007 0.00007 0.00033 0.00034 0.00032 0.00031 0.00031 0.00029 0.00031 0.00031 0.00029 0.00020 0.00019 0.00025 0.00021 0.00020 0.00025 0.00021 0.00020 0.00026 0.00000 0.00003 -0.00002 0.00001 0.00002 0.00002 0.00004 0.00004 0.00000 -0.00001 -0.00002 -0.00003 -0.00005 -0.00002 -0.00007 -0.00005 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="171">0.00006 0.00000 0.00000 -0.00003 0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00003 0.00000 0.00003 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00009 -0.00012 -0.00010 -0.00007 -0.00010 0.00004 0.00002 0.00003 0.00001 -0.00006 -0.00001 -0.00005 0.00000 0.00009 0.00009 0.00009 0.00009 0.00009 0.00009 0.00009 0.00009 0.00009 -0.00006 -0.00006 -0.00005 -0.00004 -0.00004 -0.00003 -0.00007 -0.00008 -0.00006 0.00012 0.00010 0.00013 0.00012 0.00010 0.00014 0.00011 0.00009 0.00012 0.00010 0.00008 0.00010 0.00010 0.00007 0.00009 0.00010 0.00008 0.00010 0.00001 0.00003 -0.00001 0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00004 -0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="171">0.00009 -0.00001 0.00000 -0.00002 0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00002 -0.00001 0.00001 -0.00003 -0.00001 -0.00002 -0.00002 0.00002 0.00005 -0.00003 0.00000 -0.00002 0.00003 -0.00003 -0.00002 0.00002 0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00002 -0.00003 -0.00004 0.00003 0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00040 -0.00037 -0.00037 -0.00028 -0.00025 -0.00025 0.00010 0.00008 -0.00001 -0.00003 -0.00009 -0.00007 0.00001 0.00004 0.00043 0.00043 0.00042 0.00039 0.00040 0.00039 0.00040 0.00040 0.00039 -0.00002 -0.00003 -0.00001 0.00002 0.00002 0.00003 0.00000 -0.00001 0.00001 0.00045 0.00043 0.00045 0.00043 0.00041 0.00043 0.00041 0.00040 0.00041 0.00030 0.00027 0.00035 0.00030 0.00027 0.00035 0.00031 0.00028 0.00036 0.00001 0.00005 -0.00003 0.00002 -0.00001 0.00001 0.00003 0.00005 0.00000 -0.00001 -0.00005 -0.00005 0.00000 -0.00003 -0.00005 -0.00008 -0.00001 -0.00002 0.00004 0.00004 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 0.00002 0.00001 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="171">3.84961 2.37385 2.37452 2.77760 2.69635 2.69426 2.92171 2.91989 2.09198 2.09117 2.08807 2.08898 2.93073 2.09661 2.09694 2.89083 2.09069 2.09037 2.67718 2.83296 2.65039 2.83327 2.65032 2.08124 2.08126 2.68292 2.06822 2.68294 2.06823 2.67949 2.06967 2.06969 2.16494 2.16319 1.95493 1.94548 1.90544 1.90401 1.91619 1.91544 1.87590 1.96463 1.86936 1.88052 1.92528 1.92015 1.90200 1.95208 1.91088 1.90922 1.91424 1.91210 1.86319 1.93785 1.91559 1.91351 1.91371 1.91412 1.86775 1.89271 2.11990 2.27058 1.89248 2.11962 2.27108 2.18017 2.26094 1.84206 2.17950 2.26107 1.84259 1.94322 1.82346 1.82358 1.96894 1.96837 1.92549 2.05153 2.10843 2.12322 2.05162 2.10857 2.12300 2.11178 2.08820 2.08321 2.11191 2.08817 2.08310 -1.67481 0.44420 2.48818 1.44798 -2.71619 -0.67221 -0.01878 3.12774 3.13963 0.00297 0.02044 -3.12701 -3.13795 -0.00222 3.14037 1.05353 -1.04534 1.02048 -1.06636 3.11795 -1.02482 -3.11167 1.07265 3.12255 -1.03516 1.00091 -1.04701 1.07847 3.11454 1.01122 3.13669 -1.11042 3.13971 1.02109 -1.02573 1.01617 -1.10245 3.13392 -1.02351 3.14106 1.09424 3.13951 -1.09998 1.09604 -1.02395 1.01974 -3.06742 1.02212 3.06582 -1.02135 0.00127 3.14071 -3.13827 0.00117 -3.13890 -0.00255 0.00040 3.13675 -0.00159 3.13928 -3.14063 0.00023 3.13586 0.00050 -0.00334 -3.13869 0.00032 -3.14098 3.13925 -0.00205 0.00056 -3.14100 -3.14030 0.00133 -0.00134 3.14056 3.13996 -0.00133 0.00091 -3.14098 -3.14071 0.00058</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">0.000012 0.000002 0.002851 0.000560</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">-5.828323e-09</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="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 2 3 4 4 4 5 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 13 13 14 14 15 15 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">13 11 12 6 11 12 6 7 18 19 20 21 8 22 23 13 24 25 10 11 14 12 15 26 27 16 28 17 29 17 30 31</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">2.0371 1.2562 1.2565 1.4699 1.4268 1.4258 1.5461 1.5451 1.107 1.1066 1.105 1.1054 1.5509 1.1095 1.1097 1.5298 1.1063 1.1062 1.4167 1.4992 1.4025 1.4993 1.4025 1.1013 1.1014 1.4197 1.0945 1.4198 1.0945 1.4179 1.0952 1.0952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">6 6 11 6 6 6 7 7 18 4 4 4 5 5 20 5 5 5 8 8 22 7 7 7 13 13 24 10 10 11 9 9 12 2 2 4 3 3 4 1 1 1 8 8 26 9 9 16 10 10 17 14 14 17 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">11 12 12 7 18 19 18 19 19 5 20 21 20 21 21 8 22 23 22 23 23 13 24 25 24 25 25 11 14 14 12 15 15 4 9 9 4 10 10 8 26 27 26 27 27 16 28 28 17 29 29 17 30 30 16 31 31</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">124.0408 123.9417 112.0099 111.4665 109.1721 109.0926 109.7891 109.7483 107.4818 112.5661 107.1074 107.7446 110.3074 110.0183 108.9769 111.8467 109.4833 109.3918 109.6788 109.5546 106.7519 111.0297 109.7561 109.6368 109.6465 109.6709 107.0144 108.4442 121.4613 130.0943 108.4315 121.4455 130.1228 124.9145 129.5426 105.5422 124.8759 129.5511 105.5719 111.3395 104.4783 104.4857 112.8103 112.7779 110.321 117.544 120.8042 121.6518 117.5489 120.8118 121.6392 120.9963 119.6449 119.3588 121.0037 119.6436 119.3527</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">11 11 11 12 12 12 6 6 12 12 6 6 11 11 7 7 7 18 18 18 19 19 19 6 6 6 18 18 18 19 19 19 5 5 5 22 22 22 23 23 23 7 7 7 24 24 24 25 25 25 11 11 14 14 10 10 14 14 10 10 11 11 9 9 15 15 9 9 12 12 9 9 28 28 10 10 29 29 14 14 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="81">4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="81">6 6 6 6 6 6 11 11 11 11 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 13 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="81">5 20 21 5 20 21 2 9 2 9 3 10 3 10 4 20 21 4 20 21 4 20 21 8 22 23 8 22 23 8 22 23 13 24 25 13 24 25 13 24 25 1 26 27 1 26 27 1 26 27 12 15 12 15 2 4 2 4 16 28 16 28 3 4 3 4 17 29 17 29 17 30 17 30 16 31 16 31 15 31 15</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="81">-95.9367 25.4716 142.5833 82.9795 -155.6122 -38.5005 -1.0816 179.202 179.8882 0.1717 1.1767 -179.1605 -179.7919 -0.1292 179.9053 60.3378 -59.9179 58.4467 -61.1208 178.6236 -58.7409 -178.3084 61.436 178.9101 -59.3086 57.3488 -59.9906 61.7907 178.4481 57.9385 179.7199 -63.6228 179.8662 58.4792 -58.7958 58.1973 -63.1897 179.5354 -58.6664 179.9466 62.6716 179.8634 -63.0397 62.7783 -58.6853 58.4116 -175.7704 58.5454 175.6423 -58.5397 0.0722 179.9465 -179.8081 0.0663 -179.8454 -0.1469 0.021 179.7195 -0.0907 179.868 -179.9421 0.0165 179.6716 0.0304 -0.1882 -179.8294 0.0189 -179.9638 179.863 -0.1197 0.0329 -179.9658 -179.9253 0.076 -0.0761 179.941 179.9064 -0.0765 0.0511 -179.966 -179.9502</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="7.2282"
                                 y3="-0.1079"
                                 z3="-1.5008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.7435"
                                 y3="2.3427"
                                 z3="0.5178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.6908"
                                 y3="-2.2887"
                                 z3="0.6339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.3130"
                                 y3="0.0361"
                                 z3="0.7210">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a5" x3="2.0862" y3="0.0260" z3="0.1124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a6" x3="1.0451" y3="0.0655" z3="1.2267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a7" x3="3.5212" y3="0.0776" z3="0.6479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.5400"
                                 y3="0.0226"
                                 z3="-0.4961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.3377"
                                 y3="0.6857"
                                 z3="-0.0589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.3208"
                                 y3="-0.7008"
                                 z3="-0.0236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.0443"
                                 y3="1.1672"
                                 z3="0.4248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.0162"
                                 y3="-1.1258"
                                 z3="0.4830">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="5.9802"
                                 y3="-0.0260"
                                 z3="-0.0094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.4408"
                                 y3="1.3918"
                                 z3="-0.4928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.4062"
                                 y3="-1.4545"
                                 z3="-0.4206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.5524"
                                 y3="0.6488"
                                 z3="-0.9006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.5353"
                                 y3="-0.7605"
                                 z3="-0.8646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.9211"
                                 y3="0.8684"
                                 z3="-0.5712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.9481"
                                 y3="-0.8862"
                                 z3="-0.4817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.1734"
                                 y3="0.9790"
                                 z3="1.8185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.1843"
                                 y3="-0.7955"
                                 z3="1.8904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.6693"
                                 y3="0.9962"
                                 z3="1.2279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.6873"
                                 y3="-0.7669"
                                 z3="1.3274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.3990"
                                 y3="0.8952"
                                 z3="-1.1466">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.3383"
                                 y3="-0.8605"
                                 z3="-1.1161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.2413"
                                 y3="0.8675"
                                 z3="0.5645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.1697"
                                 y3="-0.9138"
                                 z3="0.6005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.4545"
                                 y3="2.4750"
                                 z3="-0.5201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.3936"
                                 y3="-2.5377"
                                 z3="-0.3928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.4440"
                                 y3="1.1627"
                                 z3="-1.2504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.4140"
                                 y3="-1.3129"
                                 z3="-1.1872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 14 Br 1 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">282.0485999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H14BrNO2/c14-8-4-1-5-9-15-12(16)10-6-2-3-7-11(10)13(15)17/h2-3,6-7H,1,4-5,8-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,16,17,8,5,14,15,13,6,9,10,11,12,1,4,2,3/E:(2,3)(6,7)(10,11)(12,13)(16,17)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:31BrO1O1NCCCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;;s9;s2s4s9;s3s4s10;s1s8;s9;s10;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 8.580687 0.000000 8.486660 4.633155 0.000000 7.863004 2.355212 2.356908 0.000000 5.390780 3.679490 3.652606 2.475208 0.000000 6.760181 2.981152 2.984463 1.449494 1.525488 0.000000 4.288726 4.830659 4.831202 3.835121 1.532530 2.542878 0.000000 2.872781 5.858859 5.829260 5.003311 2.528125 3.896692 1.532878 0.000000 9.706458 2.370592 3.469770 2.264870 4.476096 3.671614 5.932627 6.923410 0.000000 9.680757 3.470430 2.368677 2.264666 4.468600 3.671478 5.931761 6.914994 1.387052 0.000000 8.588834 1.216935 3.480220 1.379102 3.346634 2.494470 4.699020 5.774303 1.462427 2.306499 0.000000 8.540592 3.479378 1.216960 1.378820 3.329996 2.494242 4.697165 5.757501 2.306849 1.462617 2.293911 0.000000 1.946403 7.148204 7.073605 6.335748 3.896251 5.088372 2.547441 1.520991 8.348439 8.328395 7.138337 7.099411 0.000000 10.820939 3.033307 4.730543 3.618614 5.725330 4.983879 7.176194 8.097400 1.379738 2.419406 2.575975 3.628937 9.539343 0.000000 10.773608 4.731733 3.030059 3.618429 5.713355 4.983781 7.174810 8.082674 2.419292 1.379770 3.628579 2.576167 9.503378 2.847426 0.000000 11.820126 4.403280 5.088767 4.580120 6.744261 6.016448 8.240579 9.122910 2.369539 2.751470 3.785788 4.191451 10.591754 1.397857 2.442958 0.000000 11.798753 5.091034 4.400122 4.580013 6.739241 6.016367 8.239979 9.116475 2.751380 2.369569 4.191141 3.785965 10.575755 2.443064 1.397726 1.409863 0.000000 5.475640 3.234127 4.271015 2.711772 1.097363 2.155103 2.161455 2.753117 4.293391 4.555872 3.142435 3.703499 4.194266 5.387956 5.813662 6.485594 6.665171 0.000000 5.433578 4.320822 3.189884 2.722076 1.097331 2.154013 2.163227 2.746647 4.584508 4.297410 3.740675 3.126520 4.149800 5.850611 5.384722 6.692399 6.495913 1.757089 0.000000 6.989972 2.688123 3.944158 2.074356 2.156894 1.095979 2.773985 4.195959 3.992302 4.292376 2.626026 3.317844 5.239902 5.177195 5.648737 6.347230 6.543252 2.506383 3.061054 0.000000 6.964320 3.930489 2.706370 2.073876 2.156286 1.095991 2.786972 4.198261 4.289313 3.994758 3.311621 2.632883 5.215556 5.644065 5.181476 6.541056 6.348628 3.061195 2.493687 1.775989 0.000000 4.618507 4.667988 5.491255 4.127645 2.166064 2.784354 1.096430 2.162913 6.151123 6.350383 4.784583 5.197275 2.813550 7.326038 7.667215 8.499856 8.647544 2.511831 3.070617 2.564882 3.134377 0.000000 4.579407 5.473304 4.686638 4.124916 2.160657 2.772048 1.096581 2.162304 6.350787 6.158477 5.190710 4.792153 2.755605 7.667002 7.337986 8.652216 8.509762 3.065673 2.512348 3.099845 2.565696 1.765997 0.000000 3.022588 5.595605 6.262065 5.140907 2.773019 4.191611 2.158526 1.097480 6.827160 6.997432 5.672107 6.005367 2.154536 7.882673 8.183478 8.958169 9.090797 2.543972 3.101998 4.382161 4.734568 2.486144 3.064273 0.000000 3.010967 6.225336 5.513085 5.080691 2.714231 4.146246 2.158560 1.097701 6.933786 6.750013 5.954689 5.594477 2.148723 8.122546 7.798323 9.020475 8.877727 3.021402 2.473091 4.691719 4.357865 3.064185 2.530465 1.757014 0.000000 2.488140 7.139035 7.617114 6.608674 4.263493 5.299265 2.833698 2.175580 8.603541 8.724390 7.293100 7.526699 1.093561 9.753760 9.971778 10.894875 10.992171 4.466984 4.754110 5.221931 5.486058 2.659295 3.126691 2.514498 3.071125 0.000000 2.487038 7.642249 6.996994 6.553032 4.218582 5.254777 2.828369 2.176074 8.681536 8.516071 7.510208 7.189987 1.093653 9.943481 9.645354 10.938850 10.805880 4.753916 4.358191 5.479893 5.150927 3.208384 2.590805 3.075747 2.510694 1.783102 0.000000 11.034184 2.905901 5.626952 4.166243 6.090732 5.394757 7.468075 8.362229 2.159060 3.408444 2.900386 4.462878 9.773913 1.083631 3.931056 2.164526 3.428596 5.610780 6.362957 5.396714 6.166453 7.482705 8.057821 8.035280 8.497559 9.887818 10.264742 0.000000 10.952362 5.627657 2.901938 4.165944 6.070914 5.394580 7.465742 8.337135 3.408331 2.159030 4.462506 2.900434 9.712042 3.931056 1.083630 3.428478 2.164374 6.315012 5.591879 6.173695 5.404205 8.062238 7.498931 8.548546 7.944711 10.263679 9.750918 5.014686 0.000000 12.738201 5.158840 6.168927 5.610954 7.736486 7.031948 9.227990 10.077155 3.360997 3.838235 4.707831 5.277056 11.552724 2.153893 3.419201 1.086924 2.161776 7.402204 7.709217 7.296703 7.591675 9.445736 9.682409 9.847181 9.990234 11.829085 11.942182 2.492705 4.316547 0.000000 12.703369 6.171224 5.155309 5.610814 7.728817 7.031847 9.227073 10.066941 3.838110 3.361029 5.276715 4.707995 11.526974 3.419227 2.153831 2.161657 1.086890 7.677318 7.408125 7.594793 7.299102 9.678377 9.458065 10.058445 9.763046 11.986184 11.727628 4.316578 2.492634 2.476588 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0520377 0.0900729 0.0882026</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="138">-0.11815 -0.07256 -0.03385 -0.01586 0.02900 0.03881 0.04146 0.05165 0.07384 0.08524 0.09513 0.10432 0.11062 0.11184 0.11334 0.12278 0.12345 0.13180 0.13736 0.15017 0.15519 0.15629 0.16570 0.16810 0.17749 0.18243 0.19672 0.20420 0.20545 0.21643 0.21711 0.21975 0.22827 0.23348 0.23699 0.25973 0.27010 0.27233 0.27326 0.28598 0.28952 0.29675 0.29756 0.30153 0.31442 0.31804 0.32897 0.33131 0.34109 0.34813 0.35454 0.36780 0.36922 0.38066 0.38074 0.38749 0.39893 0.40334 0.41501 0.42325 0.43614 0.44026 0.44606 0.44813 0.44932 0.45808 0.46406 0.47269 0.48075 0.48815 0.51175 0.51937 0.54352 0.56491 0.56535 0.57633 0.61672 0.63071 0.63348 0.64174 0.67386 0.67788 0.68075 0.74707 0.75342 0.78532 0.79503 0.80652 0.83994 0.85650 0.87893 0.89545 0.90411 0.91827 0.93745 0.95563 0.97667 0.98516 0.99308 1.00161 1.00631 1.01707 1.04681 1.05062 1.08873 1.09603 1.12445 1.14377 1.14848 1.15808 1.17794 1.19743 1.20739 1.26218 1.29781 1.32554 1.41124 1.45180 1.51902 1.66521 1.71312 6.80645 22.25848 22.47096 22.48322 22.54518 22.55340 22.56351 22.58110 22.59865 22.65296 22.67174 22.68405 22.68706 22.80325 31.49676 41.53352 41.55295</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="199">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="199">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="199">-18.77133 -18.77128 -14.06191 -10.02405 -10.02398 -9.94685 -9.94617 -9.93090 -9.93063 -9.93023 -9.93018 -9.92883 -9.92843 -9.90788 -9.90778 -9.90624 -1.01525 -0.99581 -0.91872 -0.82149 -0.77464 -0.75883 -0.72750 -0.71460 -0.68591 -0.63899 -0.63285 -0.58850 -0.57870 -0.55921 -0.54211 -0.52394 -0.48048 -0.46743 -0.45235 -0.45102 -0.43737 -0.41862 -0.41467 -0.41361 -0.39722 -0.39283 -0.38441 -0.38129 -0.37396 -0.36693 -0.35735 -0.34652 -0.34120 -0.33392 -0.32073 -0.31719 -0.31049 -0.29886 -0.26299 -0.25792 -0.24795 -0.24403 -0.23910 -0.23864 -0.22940 -0.11815 -0.07256 -0.03385 -0.01586 0.02900 0.03881 0.04146 0.05165 0.07384 0.08524 0.09513 0.10432 0.11062 0.11184 0.11334 0.12278 0.12345 0.13180 0.13736 0.15017 0.15519 0.15629 0.16570 0.16810 0.17749 0.18243 0.19672 0.20420 0.20545 0.21643 0.21711 0.21975 0.22827 0.23348 0.23699 0.25973 0.27010 0.27233 0.27326 0.28598 0.28952 0.29675 0.29756 0.30153 0.31442 0.31804 0.32897 0.33131 0.34109 0.34813 0.35454 0.36780 0.36922 0.38066 0.38074 0.38749 0.39893 0.40334 0.41501 0.42325 0.43614 0.44026 0.44606 0.44813 0.44932 0.45808 0.46406 0.47269 0.48075 0.48815 0.51175 0.51937 0.54352 0.56491 0.56535 0.57633 0.61672 0.63071 0.63348 0.64174 0.67386 0.67788 0.68075 0.74707 0.75342 0.78532 0.79503 0.80652 0.83994 0.85650 0.87893 0.89545 0.90411 0.91827 0.93745 0.95563 0.97667 0.98516 0.99308 1.00161 1.00631 1.01707 1.04681 1.05062 1.08873 1.09603 1.12445 1.14377 1.14848 1.15808 1.17794 1.19743 1.20739 1.26218 1.29781 1.32554 1.41124 1.45180 1.51902 1.66521 1.71312 6.80645 22.25848 22.47096 22.48322 22.54518 22.55340 22.56351 22.58110 22.59865 22.65296 22.67174 22.68405 22.68706 22.80325 31.49676 41.53352 41.55295</array>
                     <matrix cols="199"
                             dataType="xsd:double"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                            dictRef="x:label"
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.8594 -6.2521 3.3927 1.1928 16.7404 0.2028</array>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 z3="-1.437051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.725752"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-0.543843"
                                 y3="-2.291242"
                                 z3="0.558431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.310572"
                                 y3="0.070815"
                                 z3="0.721893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 y3="0.014001"
                                 z3="0.074159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="0.112967"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="-0.062833"
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                                 id="a9"
                                 x3="-2.419024"
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                           <atom elementType="C"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                              <property dictRef="g:atomicType">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                                 y3="-0.008744"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.570503"
                                 y3="1.409994"
                                 z3="-0.429172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C"
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                                 y3="0.643862"
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                                 y3="-0.772651"
                                 z3="-0.894479">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="1.952184"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.95388"
                                 y3="-0.931047"
                                 z3="-0.47921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.194761"
                                 y3="1.064981"
                                 z3="1.762348">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.205531"
                                 y3="-0.72726"
                                 z3="1.920803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.713444"
                                 y3="1.014238"
                                 z3="1.169199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.702589"
                                 y3="-0.757249"
                                 z3="1.352745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.465063"
                                 y3="0.753132"
                                 z3="-1.248242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.456533"
                                 y3="-1.015234"
                                 z3="-1.056832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.261441"
                                 y3="0.952372"
                                 z3="0.530621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.251882"
                                 y3="-0.844797"
                                 z3="0.726922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.601985"
                                 y3="2.503615"
                                 z3="-0.400248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.404601"
                                 y3="-2.560547"
                                 z3="-0.50781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.600562"
                                 y3="1.152274"
                                 z3="-1.181385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.502958"
                                 y3="-1.33698"
                                 z3="-1.23536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 14 Br 1 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">282.0485999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H14BrNO2/c14-8-4-1-5-9-15-12(16)10-6-2-3-7-11(10)13(15)17/h2-3,6-7H,1,4-5,8-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,16,17,8,5,14,15,13,6,9,10,11,12,1,4,2,3/E:(2,3)(6,7)(10,11)(12,13)(16,17)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:31BrO1O1NCCCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;;s9;s2s4s9;s3s4s10;s1s8;s9;s10;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 8.796403 0.000000 8.474862 4.709149 0.000000 8.027342 2.380261 2.379170 0.000000 5.518709 3.761163 3.550476 2.508990 0.000000 6.881527 2.974639 2.971012 1.469854 1.546092 0.000000 4.379970 4.885852 4.729434 3.869421 1.545144 2.554674 0.000000 2.959365 5.994317 5.714240 5.072804 2.564394 3.938238 1.550868 0.000000 9.975605 2.494672 3.591294 2.330156 4.586712 3.757275 6.047222 7.085557 0.000000 9.890935 3.590961 2.495218 2.329891 4.535552 3.756545 6.009489 7.015117 1.416700 0.000000 8.843442 1.256193 3.566067 1.426839 3.460617 2.558191 4.807102 5.937058 1.499151 2.366090 0.000000 8.683935 3.565776 1.256543 1.425750 3.346614 2.556059 4.727683 5.796337 2.366034 1.499313 2.365042 0.000000 2.037078 7.202257 6.977645 6.376994 3.917393 5.093909 2.539314 1.529768 8.480154 8.423123 7.252367 7.140980 0.000000 11.147300 3.203897 4.882129 3.707492 5.873749 5.094306 7.329574 8.309877 1.402527 2.459309 2.631137 3.706296 9.716273 0.000000 10.992354 4.881544 3.204919 3.707181 5.792148 5.093277 7.266031 8.187087 2.459088 1.402493 3.706178 2.631559 9.614591 2.880374 0.000000 12.142255 4.592565 5.270493 4.687144 6.889865 6.144191 8.393976 9.324606 2.413368 2.798920 3.864614 4.276848 10.772084 1.419740 2.469834 0.000000 12.072266 5.269591 4.593541 4.686968 6.855611 6.143718 8.366597 9.270772 2.798660 2.413412 4.276514 3.864953 10.726891 2.469734 1.419752 1.417925 0.000000 5.617306 3.359057 4.184213 2.751272 1.107030 2.177177 2.184310 2.809374 4.414712 4.621336 3.271667 3.718363 4.222052 5.555215 5.886550 6.643028 6.781826 0.000000 5.597356 4.431959 3.027449 2.752112 1.106597 2.175824 2.183461 2.792138 4.693273 4.343977 3.861547 3.105897 4.211858 6.000149 5.438693 6.832867 6.597262 1.784959 0.000000 7.106128 2.596812 3.966912 2.082532 2.190240 1.104965 2.809254 4.254784 4.050623 4.372134 2.643012 3.391574 5.242156 5.256380 5.756505 6.452411 6.659185 2.525676 3.095961 0.000000 7.082325 3.899780 2.713375 2.091143 2.186897 1.105437 2.801640 4.236277 4.362722 4.083651 3.357425 2.707964 5.225786 5.735917 5.301971 6.657359 6.477850 3.094968 2.522225 1.799264 0.000000 4.682944 4.683332 5.424364 4.157263 2.182194 2.789857 1.109482 2.189748 6.256493 6.433982 4.872513 5.244240 2.770542 7.467750 7.768246 8.647896 8.777128 2.528454 3.097975 2.588081 3.144416 0.000000 4.681397 5.491557 4.584348 4.145977 2.181138 2.772740 1.109652 2.188269 6.446695 6.229747 5.275311 4.820527 2.772431 7.795514 7.428194 8.786918 8.628761 3.097916 2.538552 3.126900 2.561033 1.781004 0.000000 3.101020 5.771131 6.133630 5.210920 2.797977 4.240057 2.188407 1.106345 6.990562 7.082175 5.846313 6.028369 2.168466 8.103868 8.263518 9.157640 9.227357 2.587805 3.119922 4.455983 4.781105 2.545021 3.102862 0.000000 3.100017 6.444119 5.407497 5.202755 2.798575 4.228132 2.186745 1.106177 7.163133 6.899726 6.186763 5.665761 2.168654 8.408864 7.947964 9.291748 9.089614 3.148877 2.569826 4.786881 4.417947 3.102604 2.537922 1.778716 0.000000 2.546465 7.139333 7.538813 6.633633 4.277962 5.299677 2.847827 2.204427 8.702041 8.802555 7.370397 7.567341 1.101349 9.889275 10.068292 11.038116 11.117334 4.465938 4.808545 5.215466 5.505997 2.627527 3.185344 2.535947 3.106312 0.000000 2.546580 7.701280 6.949998 6.626023 4.277438 5.288683 2.845256 2.204033 8.842638 8.653154 7.646642 7.276025 1.101356 10.143959 9.805906 11.150689 11.000661 4.817683 4.464865 5.503984 5.186987 3.177309 2.626446 3.106023 2.536555 1.807883 0.000000 11.387857 3.063423 5.767317 4.243950 6.251467 5.493998 7.632472 8.601928 2.176484 3.452393 2.935819 4.539745 9.964133 1.094456 3.974777 2.200970 3.468674 5.800829 6.532286 5.454838 6.240035 7.628689 8.189201 8.298225 8.817772 10.027963 10.468098 0.000000 11.119696 5.767029 3.064854 4.243731 6.116174 5.492603 7.524990 8.392270 3.452288 2.176537 4.539896 2.936567 9.789162 3.974784 1.094459 3.468669 2.200852 6.350010 5.600840 6.281099 5.523805 8.139902 7.564767 8.570900 8.030370 10.336891 9.885142 5.069148 0.000000 13.087838 5.358138 6.360438 5.725033 7.897243 7.166962 9.396821 10.301581 3.410595 3.894005 4.790475 5.370785 11.752471 2.180225 3.454119 1.095222 2.175492 7.578480 7.867837 7.406051 7.712270 9.607028 9.829380 10.073757 10.288768 11.986577 12.170060 2.535864 4.365889 0.000000 12.973414 6.359529 5.359209 5.724823 7.844630 7.166295 9.353782 10.215736 3.893754 3.410617 5.370466 4.790868 11.679526 3.454010 2.180229 2.175433 1.095231 7.791426 7.506063 7.721082 7.438881 9.810820 9.580004 10.184801 9.966286 12.114492 11.927660 4.365922 2.535655 2.491752 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0423211 0.0864864 0.0844454</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= 191 191 191 191 191 MxSgAt= 31 MxSgA2= 31.</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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= 8385 NPrTT= 42289 LenC2= 7342 LenP2D= 23927.</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= 199 RedAO= T EigKep= 6.81D-04 NBF= 199</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 199 1.00D-06 EigRej= -1.00D+00 NBFU= 199</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= 191 191 191 191 191 MxSgAt= 31 MxSgA2= 31.</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">-721.108638385364</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-720.991910137090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.116728248273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-721.370438473246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.378528336156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-721.433314549098</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.062876075851</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-721.459608027491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026293478393</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-721.462014288529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002406261038</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-721.462108864721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000094576192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-721.462112682697</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003817976</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-721.462113254582</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000571885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-721.462113322667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-721.462113353176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000030509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-721.462113355572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002396</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-721.462113355842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-721.462113355922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-721.462113355931</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-721.462113356</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.103787085329e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.869764468003e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.340849140694e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=202154653.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      139803 IEndB=      139803 NGot=   939524096 MDV=   741369344</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   741369344 LenY=   741329302</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  19900 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.29127615e+00 2.54987469e-02 2.90156340e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="31">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="31">35 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017495161 -0.001019876 -0.019181669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.031658646 0.056914831 0.011445324</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033460522 -0.055528827 0.014461121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.040878302 0.000789791 0.017997197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002676151 0.000440627 -0.004668464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007731492 0.000349944 0.005485138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000557135 -0.000867404 -0.001180662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001145958 -0.000616768 -0.003451001</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007439669 -0.000161323 -0.002568120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007482409 0.000100952 -0.002643496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033111027 -0.014606085 -0.013576072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.033981086 0.013136734 -0.014412555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012825876 0.001495548 0.015612331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004851389 0.012426311 -0.002151479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004398791 -0.012693558 -0.001387226</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011539117 -0.002953707 -0.004290299</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011646547 0.002561025 -0.004503750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001160804 0.005733329 -0.003503955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000625002 -0.006011592 -0.002776642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000459908 0.005332763 0.003475372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000171495 -0.004997669 0.004087844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000692508 0.006337565 0.005138767</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001108875 -0.005902910 0.005993378</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000023100 0.004957846 -0.003908013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000761742 -0.005084363 -0.003491578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001784091 0.004475844 0.003144788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001051031 -0.004443570 0.003236181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001679030 0.007441076 0.000524706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001871442 -0.007360572 0.000906407</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004995916 0.002241370 -0.001962130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004956479 -0.002487331 -0.001851444</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.056914831</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013312961</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">-721.482554390672</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-721.482565499782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011109110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-721.482565434056</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000065726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-721.482565534569</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000100513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-721.482565541231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006662</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-721.482565545051</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003820</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-721.482565545166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-721.482565545192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-721.482565545203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</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">-721.482565545</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.090800746643e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.828599576065e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.321107052324e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=202154653.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      139803 IEndB=      139803 NGot=   939524096 MDV=   741369344</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   741369344 LenY=   741329302</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  19900 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="199">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="199">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="199">-18.775452 -18.775133 -14.062263 -10.032649 -10.032315 -9.953522 -9.949070 -9.946454 -9.946143 -9.942113 -9.942063 -9.940910 -9.940621 -9.912987 -9.912721 -9.909354 -0.991859 -0.974017 -0.892156 -0.814815 -0.761634 -0.748012 -0.720550 -0.713920 -0.682341 -0.636509 -0.623943 -0.587325 -0.567303 -0.557661 -0.538619 -0.521130 -0.479672 -0.460880 -0.446746 -0.439511 -0.436999 -0.418808 -0.413642 -0.412175 -0.391894 -0.391335 -0.383447 -0.374748 -0.363548 -0.361103 -0.354317 -0.350271 -0.338378 -0.337283 -0.317844 -0.316773 -0.306167 -0.298625 -0.262634 -0.260500 -0.249720 -0.243986 -0.237287 -0.236856 -0.229618 -0.127384 -0.082536 -0.052814 -0.026507 0.009410 0.040189 0.043771 0.047906 0.071827 0.079726 0.087423 0.093691 0.102488 0.104828 0.108058 0.114832 0.119307 0.125034 0.126556 0.144135 0.149292 0.152999 0.160866 0.162196 0.172797 0.175209 0.184161 0.185479 0.192803 0.211306 0.213006 0.218159 0.219303 0.221820 0.235535 0.244151 0.260438 0.263626 0.268721 0.271700 0.285194 0.288569 0.294581 0.296569 0.310841 0.314836 0.317491 0.324110 0.330166 0.339891 0.342889 0.346363 0.358183 0.365248 0.374095 0.383905 0.392878 0.400542 0.408367 0.418037 0.426416 0.427343 0.430728 0.437975 0.441267 0.453671 0.460433 0.464368 0.478628 0.481920 0.501114 0.501653 0.523241 0.536186 0.545978 0.575185 0.592057 0.596639 0.625926 0.634288 0.662396 0.667369 0.673677 0.729461 0.747974 0.769257 0.781185 0.789590 0.818194 0.849111 0.875946 0.880609 0.894954 0.902826 0.930935 0.942283 0.972871 0.979892 0.984436 0.996156 1.001614 1.014096 1.042644 1.066667 1.083411 1.087914 1.112160 1.137286 1.148143 1.154059 1.167767 1.187796 1.194763 1.245942 1.279718 1.302065 1.397986 1.433974 1.524056 1.663937 1.715094 6.530984 22.246583 22.459475 22.472704 22.539543 22.541374 22.554095 22.561633 22.589369 22.640828 22.659877 22.660803 22.665126 22.763902 31.486702 41.524808 41.546137</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="199">29.117061 29.117046 22.044274 15.955586 15.955787 15.958686 15.958170 15.951259 15.951010 15.954350 15.955236 15.956209 15.956259 15.957836 15.958055 15.957487 2.386115 2.663311 2.188066 1.545194 1.146770 1.302085 1.250523 1.668339 1.396078 1.443235 1.957769 1.527598 1.573180 1.460665 1.203714 1.255298 1.484168 1.349372 0.887829 1.605326 1.269830 1.218982 1.606713 1.075045 1.977185 1.157761 2.153510 1.186226 1.386651 1.600147 1.146005 1.445157 1.448653 1.315637 1.125601 1.273351 1.206804 1.043388 1.639565 1.250856 2.243509 1.645122 0.719838 0.955350 2.450209 1.927136 1.544782 1.310817 1.738505 2.184048 0.347319 0.266300 0.574028 1.311172 1.486715 1.072080 1.883321 0.988918 1.236318 1.275659 1.168752 1.386755 1.274215 1.284570 1.422016 0.945547 1.648953 1.238785 1.262889 1.104025 1.761109 1.412231 1.578175 1.245717 1.732994 1.201672 1.571923 1.355265 1.765216 1.412966 1.920954 1.520216 1.570163 1.327281 1.786141 1.298255 1.057329 1.419728 1.279106 1.612858 1.492915 2.193291 1.692710 1.926959 2.136346 1.794507 1.424541 1.887059 1.571093 1.649008 1.654092 1.799757 1.504463 1.879424 1.902126 2.034494 2.190277 1.949364 2.086007 2.212826 2.119509 1.234951 1.829324 1.408594 1.629683 2.219350 2.234997 3.148159 1.613104 1.908742 1.728638 2.335381 3.314813 2.058452 2.492341 2.365147 2.083127 2.257443 2.672568 2.538306 2.350339 2.616667 2.599278 2.547859 2.966740 2.783211 2.804293 2.871301 2.849413 2.895094 2.872293 3.107286 2.922717 2.976540 3.010650 2.436373 3.026253 2.990465 2.919539 2.647763 2.672824 2.526653 2.595146 2.690629 2.745257 2.673548 2.897037 2.767607 2.783400 2.841885 2.920008 3.281795 2.865766 3.329282 5.155557 5.206904 3.089298 57.409997 57.407203 57.409280 57.406677 57.410390 57.403374 57.397111 57.399147 57.386111 57.378582 57.391447 57.393510 57.386113 80.075009 105.843040 105.841977</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.090800746643D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2677.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-10T16:05:26.000+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="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">Br O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.000753 -0.178083 -0.177992 -0.160142 -0.375887 -0.385733 -0.378278 -0.316931 0.137551 0.137538 0.077347 0.078142 -0.744682 -0.354163 -0.354000 -0.216352 -0.216379 0.229329 0.230476 0.242233 0.241772 0.210303 0.204397 0.233932 0.232419 0.284345 0.284579 0.275282 0.275378 0.242153 0.242198</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="56">-9.95352 -9.94907 -9.94645 -9.94614 -9.94211 -9.94206 -9.94091 -9.94062 -9.91299 -9.91272 -9.90935 -0.99186 -0.97402 -0.89216 -0.81482 -0.76163 -0.74801 -0.72055 -0.71392 -0.68234 -0.63651 -0.62394 -0.58733 -0.56730 -0.55766 -0.53862 -0.52113 -0.47967 -0.46088 -0.44675 -0.43951 -0.43700 -0.41881 -0.41364 -0.41217 -0.39189 -0.39133 -0.38345 -0.37475 -0.36355 -0.36110 -0.35432 -0.35027 -0.33838 -0.33728 -0.31784 -0.31677 -0.30617 -0.29862 -0.26263 -0.26050 -0.24972 -0.24399 -0.23729 -0.23686 -0.22962</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="138">-0.12738 -0.08254 -0.05281 -0.02651 0.00941 0.04019 0.04377 0.04791 0.07183 0.07973 0.08742 0.09369 0.10249 0.10483 0.10806 0.11483 0.11931 0.12503 0.12656 0.14414 0.14929 0.15300 0.16087 0.16220 0.17280 0.17521 0.18416 0.18548 0.19280 0.21131 0.21301 0.21816 0.21930 0.22182 0.23554 0.24415 0.26044 0.26363 0.26872 0.27170 0.28519 0.28857 0.29458 0.29657 0.31084 0.31484 0.31749 0.32411 0.33017 0.33989 0.34289 0.34636 0.35818 0.36525 0.37410 0.38391 0.39288 0.40054 0.40837 0.41804 0.42642 0.42734 0.43073 0.43797 0.44127 0.45367 0.46043 0.46437 0.47863 0.48192 0.50111 0.50165 0.52324 0.53619 0.54598 0.57518 0.59206 0.59664 0.62593 0.63429 0.66240 0.66737 0.67368 0.72946 0.74797 0.76926 0.78119 0.78959 0.81819 0.84911 0.87595 0.88061 0.89495 0.90283 0.93093 0.94228 0.97287 0.97989 0.98444 0.99616 1.00161 1.01410 1.04264 1.06667 1.08341 1.08791 1.11216 1.13729 1.14814 1.15406 1.16777 1.18780 1.19476 1.24594 1.27972 1.30207 1.39799 1.43397 1.52406 1.66394 1.71509 6.53098 22.24658 22.45947 22.47270 22.53954 22.54137 22.55409 22.56163 22.58937 22.64083 22.65988 22.66080 22.66513 22.76390 31.48670 41.52481 41.54614</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="199">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="199">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="199">-18.77545 -18.77513 -14.06226 -10.03265 -10.03232 -9.95352 -9.94907 -9.94645 -9.94614 -9.94211 -9.94206 -9.94091 -9.94062 -9.91299 -9.91272 -9.90935 -0.99186 -0.97402 -0.89216 -0.81482 -0.76163 -0.74801 -0.72055 -0.71392 -0.68234 -0.63651 -0.62394 -0.58733 -0.56730 -0.55766 -0.53862 -0.52113 -0.47967 -0.46088 -0.44675 -0.43951 -0.43700 -0.41881 -0.41364 -0.41217 -0.39189 -0.39133 -0.38345 -0.37475 -0.36355 -0.36110 -0.35432 -0.35027 -0.33838 -0.33728 -0.31784 -0.31677 -0.30617 -0.29862 -0.26263 -0.26050 -0.24972 -0.24399 -0.23729 -0.23686 -0.22962 -0.12738 -0.08254 -0.05281 -0.02651 0.00941 0.04019 0.04377 0.04791 0.07183 0.07973 0.08742 0.09369 0.10249 0.10483 0.10806 0.11483 0.11931 0.12503 0.12656 0.14414 0.14929 0.15300 0.16087 0.16220 0.17280 0.17521 0.18416 0.18548 0.19280 0.21131 0.21301 0.21816 0.21930 0.22182 0.23554 0.24415 0.26044 0.26363 0.26872 0.27170 0.28519 0.28857 0.29458 0.29657 0.31084 0.31484 0.31749 0.32411 0.33017 0.33989 0.34289 0.34636 0.35818 0.36525 0.37410 0.38391 0.39288 0.40054 0.40837 0.41804 0.42642 0.42734 0.43073 0.43797 0.44127 0.45367 0.46043 0.46437 0.47863 0.48192 0.50111 0.50165 0.52324 0.53619 0.54598 0.57518 0.59206 0.59664 0.62593 0.63429 0.66240 0.66737 0.67368 0.72946 0.74797 0.76926 0.78119 0.78959 0.81819 0.84911 0.87595 0.88061 0.89495 0.90283 0.93093 0.94228 0.97287 0.97989 0.98444 0.99616 1.00161 1.01410 1.04264 1.06667 1.08341 1.08791 1.11216 1.13729 1.14814 1.15406 1.16777 1.18780 1.19476 1.24594 1.27972 1.30207 1.39799 1.43397 1.52406 1.66394 1.71509 6.53098 22.24658 22.45947 22.47270 22.53954 22.54137 22.55409 22.56163 22.58937 22.64083 22.65988 22.66080 22.66513 22.76390 31.48670 41.52481 41.54614</array>
                        <matrix cols="199"
                                dataType="xsd:double"
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                           <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">8   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">9   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">10  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">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="199">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="199">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="199">1.21331 0.76839 1.16783 1.35600 1.12830 0.40440 0.56095 0.36214 0.02942 0.02917 0.02323 1.13254 0.85913 0.97889 0.85585 1.26359 1.07304 1.03043 0.40526 0.23542 0.36605 1.13254 0.85913 0.97869 0.85658 1.25126 1.08370 1.03218 0.39372 0.24411 0.36817 1.15925 0.83094 0.82705 0.71334 0.99121 0.97054 1.11126 0.16778 0.04162 0.40792 1.17429 0.81422 0.72618 0.61774 0.84835 0.93623 0.87593 0.03807 0.21527 0.12564 1.17430 0.81423 0.73314 0.64770 0.75529 0.98313 0.90398 0.02329 0.19262 0.13863 1.17430 0.81426 0.72333 0.62709 0.85136 0.92306 0.87998 0.05527 0.18793 0.12594 1.17430 0.81422 0.72640 0.61202 0.83393 0.93928 0.88824 0.00001 0.19224 0.13876 1.17431 0.81377 0.75051 0.49784 0.89873 0.92038 0.80325 -0.00847 -0.22530 0.19704 1.17431 0.81377 0.75045 0.49856 0.89582 0.92292 0.80368 -0.00731 -0.23135 0.19613 1.17454 0.81388 0.79247 0.23370 0.88266 0.84977 0.75419 0.16277 0.08474 0.16777 1.17454 0.81388 0.79201 0.23727 0.88717 0.84630 0.75414 0.14953 0.09113 0.16860 1.17449 0.81412 0.72881 0.81914 0.80841 0.96554 0.80001 0.10601 0.31123 0.16808 1.17439 0.81402 0.75545 0.55966 0.89070 0.96036 0.75729 0.06319 0.18354 0.19454 1.17439 0.81402 0.75544 0.55930 0.89086 0.96021 0.75742 0.06446 0.18326 0.19428 1.17444 0.81415 0.75942 0.52494 0.91494 0.91654 0.76293 0.13008 -0.00869 0.22215 1.17444 0.81415 0.75940 0.52496 0.91229 0.91863 0.76342 0.11780 0.00127 0.22474 0.51255 0.26532 0.51235 0.25619 0.50919 0.25058 0.51003 0.25160 0.51283 0.28433 0.51270 0.28514 0.51147 0.25713 0.51141 0.25647 0.51125 0.20919 0.51124 0.20923 0.51080 0.21908 0.51081 0.21901 0.51414 0.24629 0.51414 0.24634</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="31">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="31">Br O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="31">-0.043151 -0.200200 -0.200066 -0.220924 -0.371938 -0.366311 -0.362512 -0.319381 0.177937 0.183003 0.083513 0.085435 -0.695831 -0.353146 -0.353632 -0.210891 -0.211097 0.222129 0.231462 0.240236 0.238378 0.202840 0.202163 0.231392 0.232121 0.279564 0.279531 0.270114 0.270178 0.239563 0.239520</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">-1.71565131e+00 3.79103215e-02 2.26749101e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.3608 0.0964 0.5763</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.3997</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-111.7319 -119.3767 -110.3569</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.1828 17.9545 -0.2761</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.0899 -5.5549 3.4650 2.1828 17.9545 -0.2761</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-596.8273 0.6097 48.1319 -99.1258 10.3295 61.2138 -86.6270 0.4420 -0.1181 -1.4687</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12525.7107 -947.5341 -566.1299 118.7025 956.5512 74.6479 -30.5307 254.9727 -29.7544 -1896.6455 -1978.5285 -240.9116 -9.1505 127.5054 19.8066</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-721.4825655</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.657E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.846E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.5537878,-4.1299069,2.5761191,1.6228435,13.3486963,-0.2052579</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C13H14Br1N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.7156513 0.0379103 0.2267491</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="7.4169977"
                        y3="-0.17786778"
                        z3="-1.43705072">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000008379 -0.000017555 -0.000008314</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000001150 0.000000021 -0.000020854</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000005387 0.000005834 0.000015073</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000010538 0.000000167 -0.000002737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000004946 -0.000001322 0.000000670</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000013638 0.000011590 0.000000414</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000004398 0.000004824 0.000002228</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000011496 -0.000006696 -0.000002328</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000000677 0.000010093 -0.000003108</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000001796 -0.000007196 0.000007124</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000002238 0.000008381 -0.000006176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000005263 0.000012726 0.000013912</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000019012 -0.000003129 0.000013408</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000001830 -0.000001105 -0.000011488</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000000617 0.000001493 0.000010869</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000000251 0.000000190 -0.000003921</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000000266 -0.000004155 0.000005911</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000001982 -0.000005902 -0.000007116</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000001209 -0.000006452 0.000004117</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000001200 0.000011061 -0.000007559</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001970 0.000013006 0.000006333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000001567 0.000004322 -0.000011313</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001391 0.000006270 0.000006624</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000249 -0.000013051 -0.000006637</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000004109 -0.000012428 0.000007520</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000003469 -0.000003035 -0.000009279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000002679 -0.000000474 0.000002410</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000001284 0.000001349 -0.000018025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000003311 -0.000001309 0.000019568</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000648 -0.000003290 -0.000007756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000001483 -0.000004228 0.000010430</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.72575172"
                        y3="2.41349513"
                        z3="0.6503339"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.54384299"
                        y3="-2.29124184"
                        z3="0.558431"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.31057239"
                        y3="0.07081507"
                        z3="0.72189306"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.11269883"
                        y3="0.01400115"
                        z3="0.07415858"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.07356793"
                        y3="0.11296721"
                        z3="1.21469004"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.55749159"
                        y3="0.06308185"
                        z3="0.6197165"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.60736333"
                        y3="-0.06283289"
                        z3="-0.51479074"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.41902447"
                        y3="0.71388426"
                        z3="-0.03343393"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.36397946"
                        y3="-0.70144383"
                        z3="-0.06266323"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.10347545"
                        y3="1.2294654"
                        z3="0.46752493"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.01195871"
                        y3="-1.13333744"
                        z3="0.42049942"/>
                  <atom elementType="C"
                        id="a13"
                        x3="6.02991872"
                        y3="-0.0087439"
                        z3="0.04520935"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.57050333"
                        y3="1.40999411"
                        z3="-0.42917177"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.45827601"
                        y3="-1.46755048"
                        z3="-0.48995858"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.6838623"
                        y3="0.64386189"
                        z3="-0.86406797"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.62839341"
                        y3="-0.77265144"
                        z3="-0.89447872"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.95218437"
                        y3="0.84690675"
                        z3="-0.63719156"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.95387993"
                        y3="-0.93104692"
                        z3="-0.47921001"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.19476068"
                        y3="1.06498113"
                        z3="1.76234812"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.20553086"
                        y3="-0.72726007"
                        z3="1.92080311"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.71344366"
                        y3="1.0142379"
                        z3="1.16919878"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.70258885"
                        y3="-0.75724942"
                        z3="1.35274501"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.46506295"
                        y3="0.75313214"
                        z3="-1.24824246"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.45653257"
                        y3="-1.01523449"
                        z3="-1.05683187"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.26144114"
                        y3="0.95237193"
                        z3="0.53062091"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.25188238"
                        y3="-0.84479717"
                        z3="0.72692238"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.60198456"
                        y3="2.50361454"
                        z3="-0.40024823"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.40460099"
                        y3="-2.56054711"
                        z3="-0.50781021"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.60056152"
                        y3="1.1522742"
                        z3="-1.18138513"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.50295819"
                        y3="-1.33697989"
                        z3="-1.23535995"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">282.0485999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H14BrNO2/c14-8-4-1-5-9-15-12(16)10-6-2-3-7-11(10)13(15)17/h2-3,6-7H,1,4-5,8-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,16,17,8,5,14,15,13,6,9,10,11,12,1,4,2,3/E:(2,3)(6,7)(10,11)(12,13)(16,17)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:31BrO1O1NCCCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;;s9;s2s4s9;s3s4s10;s1s8;s9;s10;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s13;s13;s14;s15;s16;s17;/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-KIMIK2032</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000136770</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">10-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">87</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C13H14BrNO2)]</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="7.4170"
                        y3="-0.17787"
                        z3="-1.43705"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.72575"
                        y3="2.4135"
                        z3="0.65033"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-0.54384"
                        y3="-2.29124"
                        z3="0.55843"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.31057"
                        y3="0.07082"
                        z3="0.72189"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.1127"
                        y3="0.0140"
                        z3="0.07416"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.07357"
                        y3="0.11297"
                        z3="1.21469"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.55749"
                        y3="0.06308"
                        z3="0.61972"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.60736"
                        y3="-0.06283"
                        z3="-0.51479"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.41902"
                        y3="0.71388"
                        z3="-0.03343"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.36398"
                        y3="-0.70144"
                        z3="-0.06266"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.10347"
                        y3="1.22947"
                        z3="0.46753"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.01196"
                        y3="-1.13334"
                        z3="0.4205"/>
                  <atom elementType="C"
                        id="a13"
                        x3="6.02992"
                        y3="-0.00874"
                        z3="0.04521"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.5705"
                        y3="1.40999"
                        z3="-0.42917"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.45828"
                        y3="-1.46755"
                        z3="-0.48996"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.68386"
                        y3="0.64386"
                        z3="-0.86407"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.62839"
                        y3="-0.77265"
                        z3="-0.89448"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.95218"
                        y3="0.84691"
                        z3="-0.63719"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.95388"
                        y3="-0.93105"
                        z3="-0.47921"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.19476"
                        y3="1.06498"
                        z3="1.76235"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.20553"
                        y3="-0.72726"
                        z3="1.9208"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.71344"
                        y3="1.01424"
                        z3="1.1692"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.70259"
                        y3="-0.75725"
                        z3="1.35275"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.46506"
                        y3="0.75313"
                        z3="-1.24824"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.45653"
                        y3="-1.01523"
                        z3="-1.05683"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.26144"
                        y3="0.95237"
                        z3="0.53062"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.25188"
                        y3="-0.8448"
                        z3="0.72692"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.60198"
                        y3="2.50361"
                        z3="-0.40025"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.4046"
                        y3="-2.56055"
                        z3="-0.50781"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.60056"
                        y3="1.15227"
                        z3="-1.18139"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.50296"
                        y3="-1.33698"
                        z3="-1.23536"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
               </bondArray>
               <formula concise="C 13 H 14 Br 1 N 1 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">282.0485999999998</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/C13H14BrNO2/c14-8-4-1-5-9-15-12(16)10-6-2-3-7-11(10)13(15)17/h2-3,6-7H,1,4-5,8-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,16,17,8,5,14,15,13,6,9,10,11,12,1,4,2,3/E:(2,3)(6,7)(10,11)(12,13)(16,17)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:31BrO1O1NCCCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;;s9;s2s4s9;s3s4s10;s1s8;s9;s10;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s13;s13;s14;s15;s16;s17;/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-10883.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=000136770-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">000136770</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">79 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">78.9183361 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="31">3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="31">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000177 0.000054 0.084155 0.030758</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-2.769542e-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">1076.9299170566</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">199</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">459</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">199</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">61</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">61</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">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">31</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">31</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="7.416998"
                                 y3="-0.177868"
                                 z3="-1.437051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.725752"
                                 y3="2.413495"
                                 z3="0.650334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-0.543843"
                                 y3="-2.291242"
                                 z3="0.558431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.310572"
                                 y3="0.070815"
                                 z3="0.721893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="2.112699"
                                 y3="0.014001"
                                 z3="0.074159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.073568"
                                 y3="0.112967"
                                 z3="1.21469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.557492"
                                 y3="0.063082"
                                 z3="0.619716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="4.607363"
                                 y3="-0.062833"
                                 z3="-0.514791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.419024"
                                 y3="0.713884"
                                 z3="-0.033434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.363979"
                                 y3="-0.701444"
                                 z3="-0.062663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.103475"
                                 y3="1.229465"
                                 z3="0.467525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.011959"
                                 y3="-1.133337"
                                 z3="0.420499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="6.029919"
                                 y3="-0.008744"
                                 z3="0.045209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.570503"
                                 y3="1.409994"
                                 z3="-0.429172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.458276"
                                 y3="-1.46755"
                                 z3="-0.489959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.683862"
                                 y3="0.643862"
                                 z3="-0.864068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.628393"
                                 y3="-0.772651"
                                 z3="-0.894479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="1.952184"
                                 y3="0.846907"
                                 z3="-0.637192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="1.95388"
                                 y3="-0.931047"
                                 z3="-0.47921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.194761"
                                 y3="1.064981"
                                 z3="1.762348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.205531"
                                 y3="-0.72726"
                                 z3="1.920803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="3.713444"
                                 y3="1.014238"
                                 z3="1.169199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.702589"
                                 y3="-0.757249"
                                 z3="1.352745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.465063"
                                 y3="0.753132"
                                 z3="-1.248242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.456533"
                                 y3="-1.015234"
                                 z3="-1.056832">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="6.261441"
                                 y3="0.952372"
                                 z3="0.530621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="6.251882"
                                 y3="-0.844797"
                                 z3="0.726922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.601985"
                                 y3="2.503615"
                                 z3="-0.400248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.404601"
                                 y3="-2.560547"
                                 z3="-0.50781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.600562"
                                 y3="1.152274"
                                 z3="-1.181385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.502958"
                                 y3="-1.33698"
                                 z3="-1.23536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 14 Br 1 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">282.0485999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H14BrNO2/c14-8-4-1-5-9-15-12(16)10-6-2-3-7-11(10)13(15)17/h2-3,6-7H,1,4-5,8-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,16,17,8,5,14,15,13,6,9,10,11,12,1,4,2,3/E:(2,3)(6,7)(10,11)(12,13)(16,17)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:31BrO1O1NCCCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;;s9;s2s4s9;s3s4s10;s1s8;s9;s10;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="496">0.000000 8.796404 0.000000 8.474862 4.709149 0.000000 8.027342 2.380261 2.379170 0.000000 5.518710 3.761164 3.550476 2.508990 0.000000 6.881527 2.974639 2.971012 1.469853 1.546091 0.000000 4.379970 4.885853 4.729434 3.869421 1.545143 2.554674 0.000000 2.959366 5.994317 5.714240 5.072803 2.564394 3.938238 1.550867 0.000000 9.975605 2.494672 3.591294 2.330156 4.586712 3.757275 6.047222 7.085556 0.000000 9.890934 3.590961 2.495218 2.329891 4.535552 3.756544 6.009489 7.015116 1.416700 0.000000 8.843441 1.256193 3.566066 1.426838 3.460616 2.558191 4.807101 5.937057 1.499151 2.366089 0.000000 8.683935 3.565776 1.256544 1.425750 3.346614 2.556059 4.727683 5.796337 2.366033 1.499312 2.365041 0.000000 2.037078 7.202257 6.977646 6.376994 3.917393 5.093910 2.539313 1.529768 8.480154 8.423123 7.252367 7.140980 0.000000 11.147300 3.203897 4.882128 3.707493 5.873749 5.094306 7.329574 8.309876 1.402527 2.459309 2.631137 3.706295 9.716273 0.000000 10.992354 4.881543 3.204920 3.707181 5.792149 5.093277 7.266031 8.187086 2.459088 1.402493 3.706178 2.631558 9.614591 2.880373 0.000000 12.142255 4.592565 5.270493 4.687144 6.889865 6.144191 8.393976 9.324606 2.413368 2.798920 3.864614 4.276847 10.772083 1.419740 2.469834 0.000000 12.072266 5.269590 4.593541 4.686968 6.855611 6.143718 8.366597 9.270771 2.798660 2.413412 4.276514 3.864952 10.726891 2.469733 1.419752 1.417925 0.000000 5.617306 3.359057 4.184214 2.751272 1.107031 2.177177 2.184311 2.809374 4.414712 4.621335 3.271667 3.718363 4.222053 5.555215 5.886550 6.643027 6.781826 0.000000 5.597356 4.431959 3.027449 2.752112 1.106597 2.175824 2.183461 2.792138 4.693272 4.343977 3.861546 3.105897 4.211859 6.000149 5.438693 6.832867 6.597261 1.784960 0.000000 7.106128 2.596813 3.966912 2.082532 2.190240 1.104965 2.809254 4.254783 4.050623 4.372134 2.643012 3.391574 5.242156 5.256380 5.756505 6.452411 6.659185 2.525676 3.095961 0.000000 7.082326 3.899780 2.713375 2.091143 2.186896 1.105437 2.801640 4.236277 4.362721 4.083651 3.357424 2.707965 5.225786 5.735916 5.301971 6.657359 6.477850 3.094969 2.522225 1.799264 0.000000 4.682944 4.683332 5.424364 4.157263 2.182194 2.789857 1.109482 2.189748 6.256493 6.433982 4.872512 5.244241 2.770542 7.467750 7.768246 8.647896 8.777128 2.528455 3.097975 2.588081 3.144416 0.000000 4.681397 5.491557 4.584349 4.145977 2.181137 2.772740 1.109652 2.188269 6.446695 6.229746 5.275310 4.820528 2.772431 7.795514 7.428194 8.786918 8.628761 3.097916 2.538552 3.126899 2.561033 1.781003 0.000000 3.101021 5.771131 6.133630 5.210919 2.797977 4.240057 2.188406 1.106345 6.990562 7.082175 5.846312 6.028369 2.168466 8.103867 8.263518 9.157639 9.227356 2.587805 3.119921 4.455982 4.781104 2.545020 3.102862 0.000000 3.100016 6.444119 5.407498 5.202755 2.798575 4.228132 2.186745 1.106176 7.163133 6.899726 6.186762 5.665762 2.168654 8.408864 7.947964 9.291748 9.089614 3.148878 2.569826 4.786881 4.417947 3.102604 2.537922 1.778716 0.000000 2.546466 7.139333 7.538813 6.633633 4.277962 5.299677 2.847826 2.204428 8.702040 8.802554 7.370397 7.567341 1.101350 9.889274 10.068292 11.038115 11.117333 4.465938 4.808545 5.215465 5.505996 2.627527 3.185344 2.535946 3.106312 0.000000 2.546580 7.701280 6.949998 6.626022 4.277437 5.288683 2.845255 2.204033 8.842638 8.653153 7.646642 7.276025 1.101356 10.143958 9.805906 11.150688 11.000660 4.817683 4.464864 5.503983 5.186986 3.177308 2.626445 3.106022 2.536554 1.807883 0.000000 11.387857 3.063423 5.767318 4.243950 6.251468 5.493998 7.632473 8.601928 2.176485 3.452394 2.935820 4.539745 9.964133 1.094456 3.974777 2.200970 3.468674 5.800829 6.532287 5.454838 6.240035 7.628690 8.189201 8.298226 8.817773 10.027963 10.468098 0.000000 11.119697 5.767029 3.064854 4.243731 6.116174 5.492602 7.524991 8.392270 3.452288 2.176537 4.539895 2.936566 9.789162 3.974783 1.094460 3.468669 2.200853 6.350010 5.600840 6.281099 5.523805 8.139902 7.564767 8.570900 8.030370 10.336891 9.885142 5.069149 0.000000 13.087838 5.358138 6.360438 5.725034 7.897243 7.166962 9.396822 10.301581 3.410595 3.894006 4.790475 5.370785 11.752471 2.180226 3.454119 1.095222 2.175492 7.578481 7.867838 7.406051 7.712271 9.607029 9.829380 10.073758 10.288769 11.986578 12.170060 2.535864 4.365889 0.000000 12.973414 6.359528 5.359209 5.724823 7.844630 7.166295 9.353782 10.215736 3.893754 3.410618 5.370466 4.790868 11.679526 3.454010 2.180228 2.175434 1.095231 7.791425 7.506063 7.721082 7.438881 9.810820 9.580004 10.184801 9.966286 12.114492 11.927659 4.365923 2.535655 2.491751 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C13H14BrNO2</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="5.969485"
                                 y3="-0.166787"
                                 z3="-0.67185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.359125"
                                 y3="2.489523"
                                 z3="0.305388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.096045"
                                 y3="-2.16069"
                                 z3="0.999934">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.914515"
                                 y3="0.20246"
                                 z3="0.792535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.555028"
                                 y3="0.112291"
                                 z3="0.358649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.57727"
                                 y3="0.364218"
                                 z3="1.38082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.948184"
                                 y3="0.291196"
                                 z3="1.002525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.091104"
                                 y3="0.013976"
                                 z3="-0.008451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.96229"
                                 y3="0.652946"
                                 z3="-0.223983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.882695"
                                 y3="-0.746226"
                                 z3="-0.016572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.701531"
                                 y3="1.281003"
                                 z3="0.289324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.569177"
                                 y3="-1.054553"
                                 z3="0.637293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.460818"
                                 y3="0.199509"
                                 z3="0.647028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.087469"
                                 y3="1.241896"
                                 z3="-0.819122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.925217"
                                 y3="-1.603012"
                                 z3="-0.398742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-6.148348"
                                 y3="0.383299"
                                 z3="-1.210284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-6.068213"
                                 y3="-1.017222"
                                 z3="-1.003807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.441455"
                                 y3="0.814005"
                                 z3="-0.490007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.457954"
                                 y3="-0.914103"
                                 z3="-0.043405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.517318"
                                 y3="1.395461"
                                 z3="1.773111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.491593"
                                 y3="-0.346398"
                                 z3="2.223242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.04263"
                                 y3="1.322902"
                                 z3="1.39953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.044384"
                                 y3="-0.395055"
                                 z3="1.869204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.997796"
                                 y3="0.695933"
                                 z3="-0.874607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.001159"
                                 y3="-1.017604"
                                 z3="-0.397525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.635761"
                                 y3="1.232873"
                                 z3="0.985444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.638144"
                                 y3="-0.508313"
                                 z3="1.471969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.138491"
                                 y3="2.324383"
                                 z3="-0.972272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-4.853018"
                                 y3="-2.682442"
                                 z3="-0.233033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-7.043199"
                                 y3="0.806657"
                                 z3="-1.678814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.902206"
                                 y3="-1.654575"
                                 z3="-1.316484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a12" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a12" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a18" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a6 a20" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a13 a27" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a28" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a29" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a31" order="S"/>
                        </bondArray>
                        <formula concise="C 13 H 14 Br 1 N 1 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">282.0485999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C13H14BrNO2/c14-8-4-1-5-9-15-12(16)10-6-2-3-7-11(10)13(15)17/h2-3,6-7H,1,4-5,8-9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,16,17,8,5,14,15,13,6,9,10,11,12,1,4,2,3/E:(2,3)(6,7)(10,11)(12,13)(16,17)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:31BrO1O1NCCCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;;s9;s2s4s9;s3s4s10;s1s8;s9;s10;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0423212 0.0864864 0.0844454</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= 8385 NPrTT= 42289 LenC2= 7342 LenP2D= 23927.</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= 199 RedAO= T EigKep= 6.81D-04 NBF= 199</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 199 1.00D-06 EigRej= -1.00D+00 NBFU= 199</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= 191 191 191 191 191 MxSgAt= 31 MxSgA2= 31.</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">-721.133936252448</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-720.904802456104</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.229133796344</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-721.375395477822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.470593021718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-721.452108562824</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.076713085002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-721.477316279026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025207716202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-721.482301405606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004985126580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-721.482541535027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000240129420</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-721.482555673976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014138949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-721.482563474328</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007800352</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-721.482564599937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001125609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-721.482564667282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000067345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-721.482564680593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-721.482564681173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-721.482564681332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-721.482564681347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-721.482564681</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.090801032011e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.828599753594e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.321107168655e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=202154981.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      140131 IEndB=      140131 NGot=   939524096 MDV=   741369016</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   741369016 LenY=   741328974</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  19900 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    31.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     32 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=1111111111111111111111111111111</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= 939523583 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=202024245.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 19900 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 8.77D-15 1.04D-09 XBig12= 4.58D+02 1.57D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 1 Test12= 8.77D-15 1.04D-09 XBig12= 2.55D+02 3.51D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 2 Test12= 8.77D-15 1.04D-09 XBig12= 7.40D-01 1.07D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 3 Test12= 8.77D-15 1.04D-09 XBig12= 3.83D-04 2.75D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">67 vectors produced by pass 4 Test12= 8.77D-15 1.04D-09 XBig12= 3.77D-08 2.27D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">10 vectors produced by pass 5 Test12= 8.77D-15 1.04D-09 XBig12= 5.59D-12 2.36D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.77D-15 1.04D-09 XBig12= 1.46D-15 5.64D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 454 with 96 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 168.99 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">235.395 1.476 158.798 21.693 -3.310 112.788</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">351.674 -2.077 399.406 50.485 -23.687 196.038</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">PT1807.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-10T16:13:13.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="61">-18.77545 -18.77513 -14.06225 -10.03265 -10.03232 -9.95352 -9.94907 -9.94646 -9.94615 -9.94211 -9.94206 -9.94091 -9.94062 -9.91298 -9.91271 -9.90935 -0.99186 -0.97402 -0.89215 -0.81482 -0.76163 -0.74801 -0.72055 -0.71392 -0.68234 -0.63651 -0.62394 -0.58733 -0.56730 -0.55766 -0.53862 -0.52113 -0.47967 -0.46088 -0.44674 -0.43951 -0.43700 -0.41881 -0.41364 -0.41217 -0.39189 -0.39133 -0.38345 -0.37475 -0.36355 -0.36110 -0.35431 -0.35027 -0.33838 -0.33728 -0.31784 -0.31677 -0.30617 -0.29862 -0.26264 -0.26050 -0.24972 -0.24398 -0.23728 -0.23686 -0.22962</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="138">-0.12738 -0.08254 -0.05281 -0.02651 0.00941 0.04021 0.04377 0.04790 0.07183 0.07974 0.08743 0.09369 0.10249 0.10482 0.10806 0.11483 0.11931 0.12503 0.12656 0.14413 0.14931 0.15300 0.16087 0.16219 0.17280 0.17522 0.18414 0.18548 0.19281 0.21130 0.21299 0.21816 0.21932 0.22183 0.23553 0.24416 0.26044 0.26363 0.26874 0.27168 0.28518 0.28858 0.29459 0.29658 0.31082 0.31483 0.31749 0.32411 0.33018 0.33990 0.34288 0.34637 0.35816 0.36526 0.37405 0.38391 0.39288 0.40054 0.40834 0.41804 0.42640 0.42736 0.43075 0.43798 0.44127 0.45368 0.46041 0.46436 0.47864 0.48193 0.50111 0.50165 0.52323 0.53624 0.54597 0.57517 0.59204 0.59664 0.62592 0.63427 0.66241 0.66734 0.67369 0.72946 0.74798 0.76928 0.78116 0.78952 0.81818 0.84911 0.87593 0.88062 0.89497 0.90282 0.93094 0.94229 0.97286 0.97987 0.98440 0.99617 1.00161 1.01409 1.04264 1.06663 1.08342 1.08792 1.11217 1.13728 1.14815 1.15406 1.16774 1.18777 1.19477 1.24596 1.27972 1.30210 1.39799 1.43399 1.52410 1.66391 1.71509 6.53098 22.24658 22.45947 22.47271 22.53954 22.54137 22.55409 22.56163 22.58937 22.64083 22.65988 22.66080 22.66512 22.76389 31.48671 41.52481 41.54614</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="31">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="31">Br O O N C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="31">-0.043149 -0.200181 -0.200056 -0.220971 -0.371935 -0.366160 -0.362476 -0.319338 0.177913 0.183093 0.083516 0.085441 -0.695843 -0.353189 -0.353655 -0.210865 -0.211151 0.222099 0.231453 0.240215 0.238331 0.202832 0.202143 0.231372 0.232101 0.279571 0.279530 0.270111 0.270163 0.239542 0.239540</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="17">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="17">Br O O N C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="17">-0.043149 -0.200181 -0.200056 -0.220971 0.081618 0.112386 0.042500 0.144135 0.177913 0.183093 0.083516 0.085441 -0.136742 -0.083077 -0.083491 0.028677 0.028389</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">-1.72905320e+00 2.39482190e-02 7.96880990e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.35394827e+02 1.47605682e+00 1.58798299e+02 2.16932081e+01 -3.30996208e+00 1.12788288e+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">-4.8365 -0.0004 -0.0001 0.0003 4.3665 11.3093 14.4662 25.3237 47.2538</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="87">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="87">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="87">14.2912 25.2981 47.2117 54.3313 78.2227 120.5234 126.3869 126.9328 138.2505 163.7883 180.6288 230.7499 263.1601 285.6790 318.7299 351.5547 404.0987 436.1331 456.2100 523.2865 533.9702 597.8802 626.6743 659.1067 677.2169 700.1956 717.1394 739.1317 751.5530 785.1547 795.9392 799.6907 854.1556 906.5558 928.2146 945.6369 974.2868 1005.8103 1006.3774 1018.2499 1019.6272 1031.5004 1056.4652 1066.8986 1072.6867 1081.6558 1167.8023 1170.8595 1197.1820 1203.2920 1213.6390 1249.2067 1262.4977 1283.6123 1288.1118 1295.5722 1318.1084 1331.2505 1341.8000 1351.4645 1374.6735 1416.3967 1447.7570 1450.5172 1453.6741 1456.3639 1468.4815 1472.5484 1486.7330 1614.9243 1617.9460 1627.7091 1676.2413 2962.5724 2990.2035 2999.7493 3009.6650 3011.7087 3046.6772 3047.1312 3062.4895 3082.1664 3131.6375 3139.9061 3153.2337 3164.7064 3174.7750</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="87">7.5282 7.3705 2.6675 2.4242 6.7435 1.8702 2.4786 7.3223 4.9829 7.8478 5.9703 4.3326 3.2297 5.2024 7.7118 5.9436 3.0909 3.6852 4.8719 7.1962 7.0600 9.2740 5.0764 4.7980 5.0356 5.3327 3.0844 1.0925 1.1697 5.0946 1.6738 1.4948 2.9852 1.3918 1.5001 7.1196 1.4134 3.7082 1.3481 2.2196 2.2254 3.7684 1.2190 2.5730 2.6521 3.8463 1.2042 2.0265 1.9425 2.8123 1.1990 1.4166 1.2406 1.4637 1.1549 1.0778 1.3827 1.3040 3.3302 1.5226 1.5219 5.9411 1.3134 1.1025 2.4664 1.9927 1.0667 1.0923 1.1003 7.6947 8.2609 11.0243 11.7255 1.0585 1.0594 1.0596 1.0996 1.0591 1.0563 1.1033 1.1045 1.1061 1.1111 1.0864 1.0906 1.0956 1.1004</array>
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                     </module>
                  </module>
                  <table id="l716.forcematrix"/>
               </property>
               <property dictRef="cc:thermochemistry">
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                        <array dataType="xsd:integer" dictRef="x:elementType" size="31">35 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:atomicmass" size="31">78.91834 15.99491 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783</array>
                     </list>
                     <scalar cmlx:templateRef="molmass"
                             dataType="xsd:double"
                             dictRef="cc:molmass">295.02079</scalar>
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                             dataType="xsd:double"
                             dictRef="cc:moi.eigenvectors"
                             rows="3">0.99991 0.00339 0.01323 -0.0035 0.99996 0.00863 -0.0132 -0.00868 0.99988</matrix>
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                            dictRef="cc:rottemp"
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                            dictRef="cc:rotconst"
                            size="3">1.04232 0.08649 0.08445</array>
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                  </list>
               </property>
               <property dictRef="cc:zeropoint">
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                             dictRef="cc:zpe.correction"
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                             dictRef="cc:zpe.thermalcorrener"
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                             dictRef="cc:zpe.thermalcorrenthalpy"
                             units="nonsi:hartree">0.260952</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.thermalcorrgfe"
                             units="nonsi:hartree">0.195293</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectzpe"
                             units="nonsi:hartree">-721.239001</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermal"
                             units="nonsi:hartree">-721.222557</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalent"
                             units="nonsi:hartree">-721.221612</scalar>
                     <scalar dataType="xsd:string"
                             dictRef="cc:zpe.sumelectthermalfe"
                             units="nonsi:hartree">-721.287272</scalar>
                  </list>
               </property>
               <property>
                  <module cmlx:templateRef="l716.thermoprops">
                     <list cmlx:templateRef="total">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.total">163.158</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.total">60.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.total">138.192</scalar>
                     </list>
                     <list cmlx:templateRef="elect">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.elect">0.000</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.elect">0.000</scalar>
                     </list>
                     <list cmlx:templateRef="trans">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.trans">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.trans">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.trans">42.943</scalar>
                     </list>
                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.rot">0.889</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.rot">2.981</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.rot">35.000</scalar>
                     </list>
                     <list cmlx:templateRef="vib">
                        <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">161.380</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:cv.vib">54.039</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:s.vob">60.248</scalar>
                     </list>
                     <list cmlx:templateRef="vibn">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">1</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.593</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.986</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">7.302</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">2</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">4</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.976</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">4.653</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">5</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.600</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.964</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.935</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">6</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.609</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.932</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.092</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">7</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.611</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.927</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">3.000</scalar>
                        </list>
                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">8</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.611</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.926</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.992</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">9</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.614</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.915</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.828</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.623</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.887</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">12</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.794</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">13</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.670</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.683</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.700</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.499</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.705</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.317</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.728</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.769</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">18</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.797</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.391</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.839</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.814</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">19.109693</scalar>
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                     <list cmlx:templateRef="rot">
                        <scalar dataType="xsd:double" dictRef="cc:q.rot">0.994732e+07</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">6.997706</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">16.112814</scalar>
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.irspectrum">
                     <scalar cmlx:templateRef="discard"
                             dataType="xsd:string"
                             dictRef="g:irspectrum">000136770</scalar>
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               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">4.3999</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.9170 16.1429 2.1147</array>
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                        z3="0.721893"/>
                  <atom elementType="C"
                        id="a5"
                        x3="2.112699"
                        y3="0.014001"
                        z3="0.074159"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.073568"
                        y3="0.112967"
                        z3="1.21469"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.557492"
                        y3="0.063082"
                        z3="0.619716"/>
                  <atom elementType="C"
                        id="a8"
                        x3="4.607363"
                        y3="-0.062833"
                        z3="-0.514791"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.419024"
                        y3="0.713884"
                        z3="-0.033434"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.363979"
                        y3="-0.701444"
                        z3="-0.062663"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.103475"
                        y3="1.229465"
                        z3="0.467525"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.011959"
                        y3="-1.133337"
                        z3="0.420499"/>
                  <atom elementType="C"
                        id="a13"
                        x3="6.029919"
                        y3="-0.008744"
                        z3="0.045209"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.570503"
                        y3="1.409994"
                        z3="-0.429172"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.458276"
                        y3="-1.46755"
                        z3="-0.489959"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.683862"
                        y3="0.643862"
                        z3="-0.864068"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.628393"
                        y3="-0.772651"
                        z3="-0.894479"/>
                  <atom elementType="H"
                        id="a18"
                        x3="1.952184"
                        y3="0.846907"
                        z3="-0.637192"/>
                  <atom elementType="H"
                        id="a19"
                        x3="1.95388"
                        y3="-0.931047"
                        z3="-0.47921"/>
                  <atom elementType="H"
                        id="a20"
                        x3="1.194761"
                        y3="1.064981"
                        z3="1.762348"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.205531"
                        y3="-0.72726"
                        z3="1.920803"/>
                  <atom elementType="H"
                        id="a22"
                        x3="3.713444"
                        y3="1.014238"
                        z3="1.169199"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.702589"
                        y3="-0.757249"
                        z3="1.352745"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.465063"
                        y3="0.753132"
                        z3="-1.248242"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.456533"
                        y3="-1.015234"
                        z3="-1.056832"/>
                  <atom elementType="H"
                        id="a26"
                        x3="6.261441"
                        y3="0.952372"
                        z3="0.530621"/>
                  <atom elementType="H"
                        id="a27"
                        x3="6.251882"
                        y3="-0.844797"
                        z3="0.726922"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.601985"
                        y3="2.503615"
                        z3="-0.400248"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.404601"
                        y3="-2.560547"
                        z3="-0.50781"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.600562"
                        y3="1.152274"
                        z3="-1.181385"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-5.502958"
                        y3="-1.33698"
                        z3="-1.23536"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a12" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a12" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a18" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a6 a20" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a13 a27" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a28" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a29" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a31" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">282.0485999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C13H14BrNO2/c14-8-4-1-5-9-15-12(16)10-6-2-3-7-11(10)13(15)17/h2-3,6-7H,1,4-5,8-9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:7,16,17,8,5,14,15,13,6,9,10,11,12,1,4,2,3/E:(2,3)(6,7)(10,11)(12,13)(16,17)/CRV:2.3,3.3,6.3,7.3,10.3,11.3,12.3,13.3,16.1,17.1/rA:31BrO1O1NCCCCC3C3C3C3CC3C3C3C3HHHHHHHHHHHHHH/rB:;;;;s4s5;s5;s7;;s9;s2s4s9;s3s4s10;s1s8;s9;s10;s14;s15s16;s5;s5;s6;s6;s7;s7;s8;s8;s13;s13;s14;s15;s16;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
