<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000288913</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-2018</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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-0.13547"
                        y3="1.40434"
                        z3="2.20316"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.71135"
                        y3="3.47246"
                        z3="0.31311"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.56831"
                        y3="0.23678"
                        z3="-0.00815"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.16379"
                        y3="1.39282"
                        z3="-0.60525"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.53441"
                        y3="-0.03762"
                        z3="-0.99282"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.97243"
                        y3="-0.04056"
                        z3="-0.44477"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.91498"
                        y3="0.92809"
                        z3="0.29851"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.28486"
                        y3="-1.50558"
                        z3="-0.07209"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.93689"
                        y3="2.09857"
                        z3="0.48294"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.77816"
                        y3="-0.68768"
                        z3="-0.49043"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.37718"
                        y3="0.59705"
                        z3="-0.02291"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.74925"
                        y3="-1.83441"
                        z3="-0.38735"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.70564"
                        y3="-0.86332"
                        z3="0.31999"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.7974"
                        y3="-1.3948"
                        z3="0.7196"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.94553"
                        y3="-0.59205"
                        z3="-1.2654"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.97884"
                        y3="-2.00532"
                        z3="1.1499"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.12276"
                        y3="-1.20335"
                        z3="-0.82807"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.14126"
                        y3="-1.91138"
                        z3="0.37865"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.29406"
                        y3="2.07303"
                        z3="-1.33727"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.27605"
                        y3="-0.36738"
                        z3="-2.01465"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.11177"
                        y3="0.09309"
                        z3="-1.54845"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.73737"
                        y3="0.85575"
                        z3="1.39137"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.68301"
                        y3="1.97466"
                        z3="0.0301"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.60831"
                        y3="-2.19225"
                        z3="-0.61192"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.07997"
                        y3="-1.66369"
                        z3="1.00619"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.01811"
                        y3="1.86569"
                        z3="0.54169"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.04448"
                        y3="1.27495"
                        z3="0.54207"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.58376"
                        y3="0.78795"
                        z3="-1.09305"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.91841"
                        y3="-1.79812"
                        z3="-1.4804"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.97215"
                        y3="-2.87302"
                        z3="-0.07836"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.75044"
                        y3="-1.09141"
                        z3="0.04014"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.64081"
                        y3="-1.01043"
                        z3="1.4157"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.88931"
                        y3="-1.45389"
                        z3="1.3258"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.93568"
                        y3="-0.04307"
                        z3="-2.20464"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.12723"
                        y3="4.00298"
                        z3="1.03237"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.99199"
                        y3="-2.55298"
                        z3="2.09102"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-5.02758"
                        y3="-1.12915"
                        z3="-1.42853"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.05946"
                        y3="-2.38775"
                        z3="0.71619"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a35" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
               </bondArray>
               <formula concise="C15H20BrNO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">290.0705999999998</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/C15H20BrNO/c16-15(18)14-13(11-7-3-1-4-8-11)17(14)12-9-5-2-6-10-12/h1,3-4,7-8,12-15,18H,2,5-6,9-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,13,16,17,11,12,14,15,7,8,10,6,5,4,9,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,11.3/rA:38BrONCCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s6;s6;s1s2s4;s5;s7;s8;s11s12;s10;s10;s14;s15;s16s17;s4;s5;s6;s7;s7;s8;s8;s9;s11;s11;s12;s12;s13;s13;s14;s15;s2;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2383.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=000288913.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,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=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=-1,11=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=-1,11=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">000288913</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">79 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">9 9 35 4 5 6 5 9 19 10 20 7 8 21 11 22 23 12 24 25 26 14 15 13 27 28 13 29 30 31 32 16 33 17 34 18 36 18 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">2.0207 1.4026 0.9858 1.493 1.5036 1.4964 1.5276 1.5099 1.0992 1.4906 1.1044 1.5424 1.5436 1.1204 1.5333 1.1096 1.1051 1.5336 1.1048 1.1089 1.1076 1.4016 1.4044 1.5356 1.1064 1.1065 1.5356 1.1067 1.1063 1.1054 1.1074 1.3978 1.0934 1.3967 1.088 1.3982 1.0889 1.3992 1.0885 1.0881</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="73">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">9 4 5 3 3 5 5 9 3 3 4 4 10 3 3 3 7 7 8 6 6 6 11 11 22 6 6 6 12 12 24 1 1 1 2 2 4 5 5 14 7 7 7 13 13 27 8 8 8 13 13 29 11 11 11 12 12 31 10 10 16 10 10 17 14 14 18 15 15 18 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">2 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">35 6 6 9 19 9 19 19 10 20 10 20 20 7 8 21 8 21 21 11 22 23 22 23 23 12 24 25 24 25 25 2 4 26 4 26 26 14 15 15 13 27 28 27 28 28 13 29 30 29 30 30 12 31 32 31 32 32 16 33 33 17 34 34 18 36 36 18 37 37 17 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">111.776 119.1407 117.5976 108.9509 122.7709 119.7544 120.7677 113.8274 118.0862 119.265 121.6868 117.2308 112.1375 108.4454 107.1805 112.4582 110.8542 108.8907 109.018 110.2519 109.6252 110.4532 110.1846 110.7166 105.5082 110.3121 110.3622 109.4323 110.549 110.2275 105.8641 112.0752 104.4698 105.65 106.7531 111.6757 116.0896 121.4954 118.5468 119.9545 111.2536 109.6248 110.0923 109.8559 109.8827 105.9958 111.3717 109.9969 109.6502 109.818 109.8496 106.0132 111.4271 109.9901 109.5564 109.9723 109.5903 106.165 119.8502 119.6359 120.5097 119.8678 120.2122 119.92 120.2358 119.732 120.032 120.1752 119.873 119.9518 119.9164 120.0691 120.0145</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="110">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="110">35 35 35 6 6 6 6 4 4 4 5 5 5 9 9 19 19 3 3 3 5 5 5 19 19 19 3 3 4 4 20 20 3 3 3 8 8 8 21 21 21 3 3 3 7 7 7 21 21 21 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 5 5 15 15 5 5 14 14 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 10 10 33 33 10 10 34 34 14 14 36 36 15 15 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="110">2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="110">9 9 9 4 4 5 5 6 6 6 6 6 6 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="110">1 4 26 9 19 10 20 7 8 21 7 8 21 10 20 10 20 1 2 26 1 2 26 1 2 26 14 15 14 15 14 15 11 22 23 11 22 23 11 22 23 12 24 25 12 24 25 12 24 25 13 27 28 13 27 28 13 27 28 13 29 30 13 29 30 13 29 30 16 33 16 33 17 34 17 34 12 31 32 12 31 32 12 31 32 11 31 32 11 31 32 11 31 32 18 36 18 36 18 37 18 37 17 38 17 38 16 38 16 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="110">-61.6726 -175.4804 56.6504 -138.5541 -1.7494 138.1463 -3.9139 79.7126 -160.5571 -40.7634 150.5061 -89.7636 30.0301 10.248 154.9055 -141.6235 3.0341 15.5871 134.4699 -100.298 80.8613 -160.2558 -35.0238 -125.4238 -6.5409 118.6911 -19.487 161.1737 -88.6009 92.0598 125.1295 -54.2098 174.9444 53.4761 -62.3699 57.54 -63.9283 -179.7743 -62.3885 176.1432 60.2972 -175.4835 62.0633 -54.0486 -57.3079 -179.7611 64.127 62.5445 -59.9087 -176.0205 -56.359 -178.0682 65.7032 64.7762 -56.933 -173.1616 -178.8901 59.4007 -56.8279 55.9167 -66.0775 177.7132 178.2601 56.2659 -59.9434 -65.0446 172.9611 56.7519 -179.1977 1.5403 0.1324 -179.1296 179.2967 -0.7339 -0.0531 179.9163 55.3489 177.5716 -66.0937 176.9235 -60.8538 55.4809 -66.8348 55.388 171.7226 -55.1482 -177.3812 66.2747 66.9495 -55.2835 -171.6276 -176.829 60.938 -55.4061 -0.0916 -179.9116 179.1638 -0.6561 -0.0676 179.99 179.9629 0.0205 -0.0288 179.9961 179.7906 -0.1845 0.1087 -179.9162 -179.9489 0.0262</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="110">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">228</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">228</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">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 10878 NPrTT= 54051 LenC2= 9904 LenP2D= 32269.</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= 221 RedAO= T EigKep= 9.42D-04 NBF= 221</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 221</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 228</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="108">0.00226 0.00269 0.00461 0.00487 0.00524 0.00580 0.01464 0.01613 0.01830 0.01907 0.02040 0.02070 0.02090 0.02094 0.02109 0.02111 0.02114 0.02119 0.02171 0.02476 0.03338 0.03675 0.03890 0.03907 0.04224 0.04756 0.04778 0.04818 0.04821 0.05330 0.05480 0.05515 0.05554 0.05683 0.05974 0.06549 0.07369 0.08016 0.08046 0.08053 0.08077 0.08109 0.08379 0.08610 0.10542 0.11365 0.12026 0.12044 0.12684 0.12891 0.13856 0.14490 0.15796 0.15995 0.15999 0.16000 0.16006 0.16029 0.16358 0.17035 0.17924 0.18357 0.21035 0.22003 0.22010 0.22439 0.23367 0.23556 0.25188 0.26463 0.26983 0.27203 0.27765 0.27859 0.28639 0.28812 0.29221 0.31540 0.31879 0.32659 0.32722 0.32856 0.32880 0.32918 0.32967 0.32988 0.33000 0.33063 0.33103 0.33166 0.33222 0.33271 0.33780 0.33871 0.34432 0.34943 0.35001 0.35044 0.35116 0.41583 0.41782 0.44952 0.45340 0.45544 0.45900 0.46404 0.49843 0.50380</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.05311594D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00165661 0.00000146 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000095 0.00000052 0.00000052</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="223">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="223">4.01456 2.67291 1.87291 2.81956 2.83506 2.82828 2.92747 2.82873 2.07912 2.83203 2.08446 2.91592 2.91806 2.12070 2.92447 2.09346 2.09054 2.92479 2.09302 2.09393 2.08163 2.68001 2.68184 2.92517 2.09123 2.09800 2.92530 2.09781 2.09165 2.09224 2.09650 2.66996 2.07035 2.66800 2.07327 2.67323 2.07116 2.67400 2.07099 2.07077 1.93505 2.03852 2.03772 2.05919 2.07080 2.10350 2.01901 1.99311 2.08418 2.03474 2.16875 1.95940 1.99921 1.91634 1.90105 1.92520 1.94015 1.89027 1.89079 1.93542 1.89032 1.92196 1.91822 1.93305 1.86303 1.93898 1.92130 1.88753 1.93052 1.91546 1.86820 1.91239 1.90536 1.74689 1.89967 2.00872 1.98323 2.11962 2.08504 2.07853 1.94329 1.91385 1.91151 1.92628 1.90504 1.86204 1.94110 1.91108 1.91550 1.90499 1.92703 1.86240 1.93891 1.92445 1.90420 1.92328 1.90497 1.86641 2.10068 2.06599 2.11633 2.10372 2.08706 2.09239 2.09942 2.09032 2.09342 2.09666 2.09170 2.09482 2.08736 2.09894 2.09688 -1.11585 3.08495 0.83587 -2.47207 0.05864 2.40515 -0.11905 1.45657 -2.69837 -0.62531 2.69374 -1.46119 0.61186 -0.00178 2.53396 -2.51919 0.01655 1.42015 -2.77628 -0.51308 2.62032 -1.57611 0.68710 -1.13686 0.94990 -3.07009 -0.02933 3.11175 -1.25274 1.88834 2.50679 -0.63531 3.08579 0.97964 -1.05164 0.98103 -1.12512 3.12679 -1.09424 3.08280 1.05152 -3.09447 1.04419 -0.99133 -0.98072 -3.12525 1.12242 1.09424 -1.05029 -3.08581 -0.97387 -3.11077 1.13469 1.11567 -1.02123 -3.05896 -3.11321 1.03308 -1.00464 0.96971 -1.13710 3.10723 3.10891 1.00210 -1.03676 -1.11684 3.05953 1.02068 3.14046 -0.02172 -0.00062 3.12038 -3.13768 -0.00197 0.00341 3.13912 0.96436 3.10182 -1.13652 3.09408 -1.05164 0.99321 -1.14799 0.98947 3.03432 -0.96080 -3.09893 1.13963 1.14959 -0.98854 -3.03317 -3.09164 1.05341 -0.99122 -0.00316 3.13262 -3.12356 0.01222 -0.00242 3.14080 -3.13811 0.00510 0.00416 3.14042 -3.13162 0.00465 -0.00138 -3.13765 3.13859 0.00232</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="223">0.00010 -0.00002 -0.00005 0.00017 -0.00002 0.00008 0.00014 0.00012 -0.00004 0.00003 -0.00002 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00006 0.00003 -0.00004 0.00004 0.00002 0.00003 0.00000 -0.00003 -0.00005 0.00005 -0.00010 0.00008 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00008 0.00015 -0.00004 0.00001 0.00000 -0.00003 0.00004 -0.00003 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00005 -0.00004 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00008 -0.00005 -0.00005 -0.00002 0.00002 0.00002 0.00000 -0.00001 -0.00001 0.00002 0.00001 0.00002 0.00000 -0.00003 0.00000 -0.00002 0.00005 0.00004 0.00003 0.00000 -0.00001 -0.00003 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="223">0.00086 -0.00004 -0.00012 0.00067 -0.00026 0.00030 0.00072 -0.00004 -0.00010 0.00014 -0.00010 -0.00019 0.00000 -0.00006 0.00000 0.00001 0.00006 -0.00010 0.00002 0.00003 -0.00007 0.00006 -0.00005 -0.00003 0.00003 0.00002 -0.00006 0.00001 0.00002 0.00001 0.00003 -0.00005 0.00002 0.00000 -0.00001 0.00003 -0.00001 -0.00003 -0.00001 -0.00001 0.00037 -0.00012 -0.00041 0.00002 0.00018 -0.00030 0.00002 0.00019 -0.00046 0.00065 -0.00090 0.00052 0.00008 0.00000 -0.00003 -0.00008 -0.00011 0.00017 0.00006 -0.00001 0.00006 0.00016 -0.00011 0.00007 -0.00019 -0.00009 0.00004 0.00009 -0.00005 0.00014 -0.00013 -0.00032 0.00032 -0.00027 0.00020 0.00005 -0.00002 0.00006 -0.00009 0.00003 0.00020 0.00003 -0.00010 -0.00004 0.00014 -0.00025 0.00011 0.00006 -0.00005 0.00007 -0.00004 -0.00016 0.00012 0.00000 0.00014 -0.00003 -0.00005 -0.00019 -0.00005 0.00028 -0.00023 0.00001 0.00002 -0.00003 0.00003 -0.00006 0.00003 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00001 -0.00198 -0.00230 -0.00249 -0.00087 -0.00014 0.00076 0.00027 0.00152 0.00136 0.00137 0.00158 0.00142 0.00142 -0.00010 -0.00055 -0.00001 -0.00046 0.00062 0.00055 0.00078 0.00007 -0.00001 0.00022 -0.00007 -0.00015 0.00008 -0.00232 -0.00223 -0.00197 -0.00189 -0.00164 -0.00156 0.00016 0.00026 0.00036 0.00027 0.00037 0.00047 0.00016 0.00026 0.00037 -0.00037 -0.00026 -0.00019 -0.00046 -0.00036 -0.00028 -0.00029 -0.00019 -0.00011 0.00026 0.00016 0.00050 0.00026 0.00016 0.00050 0.00001 -0.00009 0.00025 0.00009 -0.00011 0.00007 0.00004 -0.00016 0.00002 -0.00006 -0.00026 -0.00008 0.00002 -0.00013 -0.00006 -0.00021 -0.00020 -0.00016 -0.00012 -0.00008 -0.00069 -0.00065 -0.00080 -0.00055 -0.00051 -0.00065 -0.00079 -0.00075 -0.00089 0.00050 0.00044 0.00072 0.00070 0.00064 0.00091 0.00052 0.00046 0.00074 0.00016 0.00014 0.00030 0.00029 0.00021 0.00026 0.00017 0.00022 -0.00007 0.00015 -0.00005 0.00016 -0.00011 -0.00033 -0.00016 -0.00038</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="223">4.01541 2.67287 1.87280 2.82023 2.83480 2.82858 2.92819 2.82869 2.07901 2.83217 2.08437 2.91573 2.91806 2.12064 2.92446 2.09347 2.09060 2.92469 2.09304 2.09396 2.08156 2.68007 2.68179 2.92514 2.09125 2.09802 2.92524 2.09782 2.09167 2.09225 2.09653 2.66991 2.07036 2.66800 2.07325 2.67327 2.07115 2.67397 2.07098 2.07075 1.93541 2.03839 2.03731 2.05921 2.07098 2.10320 2.01902 1.99329 2.08372 2.03540 2.16785 1.95992 1.99928 1.91634 1.90102 1.92512 1.94004 1.89044 1.89084 1.93541 1.89038 1.92212 1.91811 1.93313 1.86284 1.93889 1.92134 1.88762 1.93047 1.91560 1.86808 1.91208 1.90568 1.74662 1.89987 2.00877 1.98321 2.11968 2.08495 2.07856 1.94349 1.91388 1.91141 1.92624 1.90518 1.86180 1.94122 1.91114 1.91545 1.90506 1.92699 1.86224 1.93903 1.92444 1.90435 1.92325 1.90491 1.86622 2.10063 2.06627 2.11610 2.10373 2.08708 2.09236 2.09945 2.09026 2.09346 2.09664 2.09173 2.09481 2.08736 2.09893 2.09689 -1.11783 3.08265 0.83337 -2.47294 0.05850 2.40591 -0.11878 1.45809 -2.69701 -0.62394 2.69532 -1.45978 0.61329 -0.00189 2.53341 -2.51920 0.01609 1.42077 -2.77573 -0.51230 2.62039 -1.57611 0.68732 -1.13694 0.94975 -3.07001 -0.03165 3.10952 -1.25472 1.88645 2.50515 -0.63687 3.08594 0.97989 -1.05128 0.98130 -1.12475 3.12726 -1.09407 3.08306 1.05189 -3.09484 1.04393 -0.99152 -0.98118 -3.12561 1.12213 1.09395 -1.05048 -3.08592 -0.97361 -3.11061 1.13519 1.11593 -1.02107 -3.05845 -3.11319 1.03299 -1.00440 0.96979 -1.13722 3.10730 3.10895 1.00193 -1.03673 -1.11690 3.05927 1.02060 3.14048 -0.02185 -0.00068 3.12017 -3.13788 -0.00214 0.00329 3.13904 0.96367 3.10117 -1.13731 3.09353 -1.05215 0.99255 -1.14879 0.98872 3.03342 -0.96029 -3.09849 1.14035 1.15029 -0.98790 -3.03225 -3.09112 1.05387 -0.99048 -0.00301 3.13276 -3.12326 0.01251 -0.00222 3.14105 -3.13794 0.00532 0.00409 3.14057 -3.13167 0.00481 -0.00149 -3.13797 3.13843 0.00194</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">0.000170 0.000029 0.006897 0.001657</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.257101e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="40">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="40">1 2 2 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 8 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="40">9 9 35 4 5 6 5 9 19 10 20 7 8 21 11 22 23 12 24 25 26 14 15 13 27 28 13 29 30 31 32 16 33 17 34 18 36 18 37 38</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="40">2.1244 1.4144 0.9911 1.492 1.5003 1.4967 1.5492 1.4969 1.1002 1.4986 1.103 1.543 1.5442 1.1222 1.5476 1.1078 1.1063 1.5477 1.1076 1.1081 1.1016 1.4182 1.4192 1.5479 1.1066 1.1102 1.548 1.1101 1.1069 1.1072 1.1094 1.4129 1.0956 1.4118 1.0971 1.4146 1.096 1.415 1.0959 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="40">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="73">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="73">9 4 5 3 3 5 5 9 3 3 4 4 10 3 3 3 7 7 8 6 6 6 11 11 22 6 6 6 12 12 24 1 1 1 2 2 4 5 5 14 7 7 7 13 13 27 8 8 8 13 13 29 11 11 11 12 12 31 10 10 16 10 10 17 14 14 18 15 15 18 16 16 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="73">2 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="73">35 6 6 9 19 9 19 19 10 20 10 20 20 7 8 21 8 21 21 11 22 23 22 23 23 12 24 25 24 25 25 2 4 26 4 26 26 14 15 15 13 27 28 27 28 28 13 29 30 29 30 30 12 31 32 31 32 32 16 33 33 17 34 34 18 36 36 18 37 37 17 38 38</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="73">110.8701 116.7985 116.7528 117.9828 118.6482 120.5219 115.6806 114.1967 119.4147 116.5823 124.2604 112.2656 114.5462 109.7984 108.9223 110.3056 111.1627 108.3045 108.334 110.8912 108.3072 110.12 109.9058 110.7557 106.7437 111.0955 110.0822 108.1476 110.6108 109.7476 107.0402 109.5721 109.1691 100.0895 108.8428 115.0909 113.6306 121.4452 119.4639 119.0909 111.3423 109.6556 109.5216 110.3676 109.1505 106.6872 111.2171 109.4968 109.7499 109.1481 110.4108 106.7075 111.0915 110.2627 109.1028 110.196 109.1465 106.9373 120.3599 118.3727 121.2566 120.5341 119.5798 119.8852 120.288 119.7668 119.9444 120.1298 119.8458 120.0244 119.5966 120.2602 120.1425</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="73">-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="109">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="109">35 35 35 6 6 6 6 4 4 4 5 5 5 9 9 19 19 3 3 3 5 5 5 19 19 19 3 3 4 4 20 20 3 3 3 8 8 8 21 21 21 3 3 3 7 7 7 21 21 21 6 6 6 22 22 22 23 23 23 6 6 6 24 24 24 25 25 25 5 5 15 15 5 5 14 14 7 7 7 27 27 27 28 28 28 8 8 8 29 29 29 30 30 30 10 10 33 33 10 10 34 34 14 14 36 36 15 15 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="109">2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="109">9 9 9 4 4 5 5 6 6 6 6 6 6 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="109">1 4 26 9 19 10 20 7 8 21 7 8 21 10 20 10 20 1 2 26 1 2 26 1 2 26 14 15 14 15 14 15 11 22 23 11 22 23 11 22 23 12 24 25 12 24 25 12 24 25 13 27 28 13 27 28 13 27 28 13 29 30 13 29 30 13 29 30 16 33 16 33 17 34 17 34 12 31 32 12 31 32 12 31 32 11 31 32 11 31 32 11 31 32 18 36 18 36 18 37 18 37 17 38 17 38 16 38 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="109">-63.9337 176.7548 47.8917 -141.6392 3.3601 137.805 -6.8212 83.4554 -154.605 -35.8275 154.3401 -83.7203 35.0572 -0.1022 145.185 -144.3389 0.9483 81.3683 -159.0691 -29.3972 150.1332 -90.3042 39.3677 -65.1375 54.4251 -175.9031 -1.6804 178.2903 -71.777 108.1937 143.6286 -36.4006 176.8026 56.1291 -60.2545 56.209 -64.4645 179.1519 -62.6951 176.6314 60.2478 -177.3 59.8277 -56.7991 -56.1911 -179.0634 64.3098 62.6953 -60.177 -176.8038 -55.7988 -178.2342 65.0128 63.9231 -58.5123 -175.2653 -178.3735 59.1911 -57.5619 55.5602 -65.1513 178.0311 178.1274 57.4159 -59.4017 -63.9903 175.2983 58.4806 179.9352 -1.2445 -0.0356 178.7847 -179.7761 -0.1132 0.1953 179.8582 55.2538 177.7212 -65.1175 177.2778 -60.2548 56.9065 -65.7752 56.6922 173.8535 -55.0495 -177.5556 65.2959 65.8669 -56.6391 -173.7876 -177.1379 60.356 -56.7925 -0.1812 179.486 -178.9669 0.7002 -0.1388 179.9543 -179.8006 0.2924 0.2382 179.9329 -179.4284 0.2663 -0.0788 -179.7739 179.8279</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="109">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-0.135473"
                                 y3="1.404338"
                                 z3="2.203158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.711353"
                                 y3="3.472461"
                                 z3="0.31311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.568308"
                                 y3="0.236781"
                                 z3="-0.008146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.163793"
                                 y3="1.392819"
                                 z3="-0.605252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.534407"
                                 y3="-0.037619"
                                 z3="-0.992817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.972428"
                                 y3="-0.040563"
                                 z3="-0.444769">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.914977"
                                 y3="0.928088"
                                 z3="0.298505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.28486"
                                 y3="-1.505575"
                                 z3="-0.072086">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.936888"
                                 y3="2.098569"
                                 z3="0.482936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.778162"
                                 y3="-0.68768"
                                 z3="-0.49043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.377176"
                                 y3="0.59705"
                                 z3="-0.022906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.74925"
                                 y3="-1.834411"
                                 z3="-0.387354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.705644"
                                 y3="-0.863324"
                                 z3="0.319994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.797398"
                                 y3="-1.394797"
                                 z3="0.719595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.945532"
                                 y3="-0.592049"
                                 z3="-1.265398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.97884"
                                 y3="-2.005316"
                                 z3="1.149905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.122761"
                                 y3="-1.203353"
                                 z3="-0.828068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.141256"
                                 y3="-1.911378"
                                 z3="0.378653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.294061"
                                 y3="2.073032"
                                 z3="-1.337275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.276047"
                                 y3="-0.367375"
                                 z3="-2.014647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.111768"
                                 y3="0.093093"
                                 z3="-1.548447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.737367"
                                 y3="0.855745"
                                 z3="1.391367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.683008"
                                 y3="1.974662"
                                 z3="0.030102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.608305"
                                 y3="-2.192247"
                                 z3="-0.61192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.079974"
                                 y3="-1.663685"
                                 z3="1.006189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.018108"
                                 y3="1.865688"
                                 z3="0.541693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.044484"
                                 y3="1.274947"
                                 z3="0.54207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.583756"
                                 y3="0.787947"
                                 z3="-1.093052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.918408"
                                 y3="-1.798123"
                                 z3="-1.4804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.972152"
                                 y3="-2.873022"
                                 z3="-0.078361">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.750437"
                                 y3="-1.091406"
                                 z3="0.040143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.640814"
                                 y3="-1.010432"
                                 z3="1.415703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.889309"
                                 y3="-1.453888"
                                 z3="1.325804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.935684"
                                 y3="-0.04307"
                                 z3="-2.204642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.127233"
                                 y3="4.002978"
                                 z3="1.032368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.991986"
                                 y3="-2.552984"
                                 z3="2.091015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.027583"
                                 y3="-1.129153"
                                 z3="-1.428534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.059464"
                                 y3="-2.387752"
                                 z3="0.716192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a35" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                        </bondArray>
                        <formula concise="C15H20BrNO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">290.0705999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H20BrNO/c16-15(18)14-13(11-7-3-1-4-8-11)17(14)12-9-5-2-6-10-12/h1,3-4,7-8,12-15,18H,2,5-6,9-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,13,16,17,11,12,14,15,7,8,10,6,5,4,9,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,11.3/rA:38BrONCCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s6;s6;s1s2s4;s5;s7;s8;s11s12;s10;s10;s14;s15;s16s17;s4;s5;s6;s7;s7;s8;s8;s9;s11;s11;s12;s12;s13;s13;s14;s15;s2;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 2.860254 0.000000 2.597761 3.494333 0.000000 2.808576 2.338401 1.492961 0.000000 3.528830 3.749322 1.503613 1.527650 0.000000 3.680014 4.485354 1.496366 2.577553 2.566045 0.000000 3.627639 4.429934 2.465521 3.242156 3.807670 1.542446 0.000000 4.416145 5.822930 2.446721 3.831560 3.309215 1.543621 2.541083 0.000000 2.020739 1.402600 2.443979 1.509938 2.627382 3.728356 4.030001 4.865960 0.000000 3.785549 4.369271 2.567712 2.635877 1.490603 3.806280 5.025801 4.165587 3.068936 0.000000 5.096182 5.854402 3.825897 4.646803 5.046502 2.523357 1.533270 2.966688 5.545242 6.305339 0.000000 5.682545 6.967820 3.814712 5.076849 4.684524 2.525526 2.966111 1.533612 6.179452 5.646052 2.537541 0.000000 5.667893 6.938511 4.293653 5.445886 5.464741 2.955041 2.533004 2.535036 6.374757 6.536618 1.535631 1.535591 0.000000 3.577445 5.003491 2.964493 3.492089 2.523774 4.171484 5.270635 4.159791 3.605564 1.401622 6.530247 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4527579 0.2349340 0.1904374</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="155">-0.04574 -0.03352 -0.03109 0.01180 0.04394 0.05090 0.05770 0.07701 0.08752 0.09160 0.09717 0.10913 0.11145 0.11501 0.11713 0.12106 0.12891 0.13506 0.13735 0.13993 0.15145 0.15861 0.16021 0.16334 0.17012 0.17088 0.18075 0.18810 0.19242 0.19977 0.20477 0.21509 0.21716 0.21871 0.22453 0.22710 0.22998 0.23713 0.24336 0.25141 0.25970 0.26291 0.27390 0.28551 0.29524 0.29790 0.30805 0.31458 0.32063 0.32548 0.33363 0.34440 0.34677 0.35571 0.35724 0.36061 0.36979 0.37463 0.37725 0.37852 0.38674 0.39364 0.40555 0.41109 0.41608 0.41887 0.43027 0.43226 0.43940 0.44483 0.45304 0.46717 0.46871 0.47592 0.48006 0.48965 0.49760 0.50400 0.51046 0.52105 0.53785 0.55021 0.56506 0.57529 0.59598 0.62039 0.63579 0.64904 0.65718 0.67765 0.67788 0.69399 0.70402 0.71457 0.74083 0.75830 0.78887 0.81639 0.84122 0.84519 0.86584 0.87387 0.90562 0.91712 0.93013 0.94053 0.96570 0.97146 0.98721 0.99863 1.00640 1.02549 1.02983 1.04467 1.05993 1.08039 1.09866 1.11454 1.12772 1.14520 1.14949 1.16230 1.18056 1.19937 1.21438 1.24068 1.24540 1.28074 1.28221 1.33852 1.35767 1.40865 1.43028 1.51039 1.53722 1.57609 1.66201 7.78811 22.32265 22.45653 22.48705 22.54881 22.56523 22.58648 22.61143 22.61490 22.64311 22.67329 22.68393 22.69151 22.69840 22.72252 22.80249 31.55880 41.47533</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
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                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="221">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="221">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="221">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S</array>
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                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.4211 -0.0021 -1.9382</array>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.5217 -0.7746 -2.3421</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.7235 -1.8482 -3.8753 -3.5217 -0.7746 -2.3421</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-65.7890 22.6619 -90.5099 -30.9685 -7.6237 -27.1178 -13.5674 -9.6227 0.4349 0.5549</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4973.7359 -1688.0908 -924.5380 -71.0453 25.3425 -251.6650 -80.5489 9.5527 -184.2548 -1114.9895 -991.2566 -436.5298 -65.1165 -66.1313 -44.0570</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="0.321298"
                                 y3="3.443665"
                                 z3="1.878588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.804394"
                                 y3="3.038365"
                                 z3="-0.082062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.621579"
                                 y3="0.225241"
                                 z3="0.175947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.047897"
                                 y3="1.466389"
                                 z3="-0.311456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.482658"
                                 y3="0.072115"
                                 z3="-0.828029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.014386"
                                 y3="-0.025857"
                                 z3="-0.310919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.021191"
                                 y3="0.753748"
                                 z3="0.560586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.295077"
                                 y3="-1.543596"
                                 z3="-0.264523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.90971"
                                 y3="2.223507"
                                 z3="0.650191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.75113"
                                 y3="-0.618149"
                                 z3="-0.427455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.47595"
                                 y3="0.44936"
                                 z3="0.129345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.748804"
                                 y3="-1.854674"
                                 z3="-0.695084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.768208"
                                 y3="-1.070284"
                                 z3="0.166231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.918929"
                                 y3="-1.162358"
                                 z3="0.87138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.810365"
                                 y3="-0.731353"
                                 z3="-1.36514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.125246"
                                 y3="-1.807299"
                                 z3="1.225045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.016925"
                                 y3="-1.37293"
                                 z3="-1.010326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.179243"
                                 y3="-1.912987"
                                 z3="0.287467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.481264"
                                 y3="2.10046"
                                 z3="-1.03839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.17824"
                                 y3="-0.099559"
                                 z3="-1.874249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.124367"
                                 y3="0.321184"
                                 z3="-1.372456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.870762"
                                 y3="0.45587"
                                 z3="1.616941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.814086"
                                 y3="1.838921"
                                 z3="0.502868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.57369"
                                 y3="-2.083625"
                                 z3="-0.908491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.129019"
                                 y3="-1.893706"
                                 z3="0.773574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.378593"
                                 y3="1.58771"
                                 z3="1.417865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.180623"
                                 y3="0.993166"
                                 z3="0.78687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.644436"
                                 y3="0.827748"
                                 z3="-0.900707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.886034"
                                 y3="-1.580163"
                                 z3="-1.761931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.936424"
                                 y3="-2.942914"
                                 z3="-0.619856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.799123"
                                 y3="-1.271097"
                                 z3="-0.184059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.708235"
                                 y3="-1.426187"
                                 z3="1.215304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.086275"
                                 y3="-1.086221"
                                 z3="1.579325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.690055"
                                 y3="-0.311163"
                                 z3="-2.371446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.425613"
                                 y3="3.51511"
                                 z3="0.525463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.241304"
                                 y3="-2.231833"
                                 z3="2.228806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.827847"
                                 y3="-1.453355"
                                 z3="-1.743112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.114232"
                                 y3="-2.414252"
                                 z3="0.561894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a35" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                        </bondArray>
                        <formula concise="C15H20BrNO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">290.0705999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H20BrNO/c16-15(18)14-13(11-7-3-1-4-8-11)17(14)12-9-5-2-6-10-12/h1,3-4,7-8,12-15,18H,2,5-6,9-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,13,16,17,11,12,14,15,7,8,10,6,5,4,9,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,11.3/rA:38BrONCCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s6;s6;s1s2s4;s5;s7;s8;s11s12;s10;s10;s14;s15;s16s17;s4;s5;s6;s7;s7;s8;s8;s9;s11;s11;s12;s12;s13;s13;s14;s15;s2;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 2.920100 0.000000 3.653411 3.723651 0.000000 2.973587 2.368335 1.492048 0.000000 4.397667 3.331980 1.500252 1.549150 0.000000 4.438251 4.901521 1.496663 2.545547 2.551907 0.000000 4.032642 5.377615 2.487047 3.269192 3.830122 1.543036 0.000000 5.775941 6.150879 2.474549 3.814674 3.262494 1.544173 2.546730 0.000000 2.124412 1.414443 2.561800 1.496902 2.644995 3.812310 4.197642 5.029753 0.000000 5.109904 3.673176 2.589430 2.694394 1.498647 3.813594 5.062941 4.153888 3.153461 0.000000 5.411732 6.796348 3.861162 4.657664 5.064254 2.545380 1.547560 2.980472 5.694225 6.342407 0.000000 6.814983 7.426684 3.855422 5.058811 4.651394 2.549581 2.984962 1.547733 6.335857 5.643571 2.552841 0.000000 6.563757 7.755111 4.344308 5.464225 5.464909 2.983628 2.556302 2.554595 6.581947 6.561910 1.547932 1.548004 0.000000 5.220013 4.309088 2.977119 3.436593 2.544560 4.261506 5.307809 4.381034 3.539990 1.418200 6.636469 5.920837 6.724843 0.000000 6.144905 4.107194 3.881786 3.683959 2.520370 4.988720 6.318306 5.285511 4.050339 1.419171 7.531132 6.688312 7.739169 2.445903 0.000000 6.314935 5.189762 4.389820 4.748468 3.838044 5.652304 6.691722 5.627455 4.635348 2.456223 8.004451 7.137346 7.998181 1.412880 2.822387 0.000000 7.096872 5.021602 5.047486 4.929842 3.822621 6.219364 7.518351 6.358201 5.034527 2.458305 8.760623 7.787041 8.868734 2.826083 1.411843 2.445538 0.000000 7.174974 5.503848 5.256647 5.370932 4.341624 6.502335 7.683249 6.508299 5.285073 2.843141 8.973184 7.988913 8.987866 2.452227 2.449734 1.414614 1.415018 0.000000 3.215362 2.649238 2.238470 1.100223 2.255567 2.720459 3.289618 4.143420 2.191177 3.570386 4.477415 5.141766 5.466499 4.478183 4.354395 5.779328 5.683215 6.291739 0.000000 5.185341 3.962686 2.224525 2.216192 1.103050 2.693890 4.110099 3.285385 3.507775 2.199120 5.096782 4.460105 5.438126 3.420236 2.754349 4.605089 4.135618 4.895872 2.444113 0.000000 4.854918 4.948065 2.159891 2.675059 2.674886 1.122227 2.174409 2.175790 4.112852 4.098152 2.793166 2.798570 3.360601 4.856329 5.045737 6.231845 6.380958 6.890744 2.444833 2.393913 0.000000 3.936387 5.604728 2.681134 3.641213 4.167802 2.163813 1.107811 2.805207 4.283820 5.166717 2.188518 3.384529 2.834433 5.110349 6.525144 6.420874 7.595214 7.555234 3.932577 4.668332 3.084111 0.000000 3.268302 4.807407 2.741884 2.998807 3.970064 2.186131 1.106267 3.507090 3.746500 5.267247 2.198225 3.993925 3.520709 5.616485 6.459892 7.006577 7.698601 7.939134 2.808191 4.285138 2.509199 1.776852 0.000000 6.315634 6.191059 2.722753 3.948239 2.980311 2.187628 3.507725 1.107577 5.210389 3.665166 3.989515 2.197518 3.519494 4.026793 4.610542 5.168010 5.636527 5.878407 4.326296 2.817528 2.510302 3.809100 4.349355 0.000000 5.742512 6.366253 2.668234 4.148071 3.640116 2.162898 2.801847 1.108060 5.118646 4.257356 3.378324 2.186820 2.830585 4.114647 5.506603 5.274334 6.420759 6.326993 4.685261 3.943777 3.084024 2.604220 3.804616 1.781517 0.000000 2.558606 2.129668 2.720178 2.185412 2.853729 4.135771 4.559443 5.111883 1.101550 2.899966 6.101786 6.527233 6.812832 2.855431 3.895272 3.822834 4.649979 4.623453 3.123327 3.889183 4.654106 4.402012 4.298707 5.254199 4.983845 0.000000 5.550661 7.329962 4.663456 5.363551 5.960620 3.502657 2.184416 3.983336 6.214867 7.219427 1.106630 3.515180 2.193879 7.420045 8.453461 8.776221 9.665569 9.813370 5.161555 6.082189 3.801967 2.512601 2.529122 5.034964 4.200773 6.616264 0.000000 5.766890 6.866179 4.207800 4.772113 5.182987 2.827305 2.185356 3.398160 5.933124 6.574028 1.110213 2.835459 2.180872 7.083684 7.630239 8.475273 8.937235 9.315616 4.355542 5.006584 2.613408 3.102058 2.518467 4.231506 4.066553 6.498476 1.778420 0.000000 7.155387 7.518891 4.203750 5.182775 4.763157 2.832731 3.404288 2.185112 6.579163 5.872300 2.836175 1.110113 2.180829 6.387995 6.761632 7.624412 7.941323 8.328234 5.065861 4.327022 2.621122 4.073449 4.238929 2.515704 3.100676 6.918295 3.846345 2.667380 0.000000 7.752402 8.307942 4.653891 5.950787 5.353692 3.506977 3.987029 2.185949 7.196522 6.147343 3.515666 1.106854 2.194662 6.299152 7.139020 7.386505 8.116223 8.230919 6.127717 5.156416 3.808450 4.206023 5.038462 2.530652 2.511811 7.275181 4.361150 3.846823 1.778753 0.000000 7.515987 8.740442 5.401443 6.457375 6.455980 3.986345 3.517300 3.515547 7.610300 7.582341 2.192939 2.192148 1.107164 7.790641 8.706868 9.050825 9.851288 10.010102 6.354281 6.321242 4.177496 3.847248 4.365149 4.363403 3.843743 7.890408 2.540105 2.500407 2.499021 2.540578 0.000000 6.587915 8.001857 4.528602 5.772242 5.776287 3.398103 2.833176 2.833197 6.723163 6.713790 2.179665 2.180296 1.109423 6.641324 7.979400 7.842752 9.004703 8.949029 5.948416 5.931519 4.052922 2.660782 3.841393 3.842929 2.658205 6.795151 2.501994 3.092216 3.092515 2.502791 1.781097 0.000000 4.752966 4.504232 2.570246 3.342020 2.738877 3.783053 4.614606 3.878467 3.442203 2.165246 5.949688 5.398282 6.022629 1.095580 3.430495 2.191545 3.921378 3.452375 4.411864 3.704754 4.582796 4.247070 4.992798 3.776170 3.411654 2.694703 6.650251 6.531071 6.010975 5.788887 7.110021 5.815877 0.000000 6.421041 4.152711 4.212346 3.792657 2.720595 5.143825 6.507625 5.550636 4.327178 2.180578 7.627842 6.830192 7.914655 3.440216 1.097126 3.919510 2.177287 3.442867 4.201217 2.569279 4.957469 6.886092 6.571157 4.843695 5.968172 4.436725 8.580432 7.566700 6.725089 7.341962 8.818859 8.297153 4.333753 0.000000 3.062936 0.991103 4.497864 3.248265 4.178664 5.740346 6.106884 6.964158 1.995435 4.294975 7.562228 8.273316 8.538498 4.717531 4.664211 5.413589 5.365059 5.709299 3.591213 4.886219 5.874144 6.213040 5.501324 7.028263 7.075417 2.368017 8.017691 7.696848 8.427981 9.137469 9.542404 8.705406 4.906802 4.806493 0.000000 6.710147 5.931257 5.017301 5.507053 4.718320 6.240098 7.135510 6.110800 5.270523 3.446784 8.435197 7.586369 8.351989 2.176020 3.918367 1.096008 3.439663 2.179493 6.580338 5.546532 6.948195 6.704885 7.497843 5.748806 5.574263 4.326226 9.132834 9.018858 8.194486 7.755018 9.406075 8.054280 2.525551 5.015493 6.049305 0.000000 7.975664 5.663559 6.016371 5.781217 4.695221 7.134780 8.472646 7.275329 5.882093 3.448871 9.679207 8.649762 9.791661 3.921996 2.175864 3.440071 1.095919 2.180642 6.427511 4.844462 7.184682 8.614156 8.618738 6.486410 7.411182 5.580072 10.609230 9.779429 8.714824 8.960633 10.742270 9.984479 5.017244 2.503909 5.966808 4.347330 0.000000 8.099004 6.410986 6.325773 6.441264 5.437406 7.568582 8.730483 7.505922 6.260560 3.938941 10.017932 8.969200 9.981254 3.445720 3.442879 2.182712 2.181814 1.095802 7.365671 5.971316 7.976318 8.550489 8.997288 6.855629 7.265017 5.541064 10.846436 10.386596 9.332773 9.142779 10.998389 9.893638 4.361568 4.347885 6.510556 2.513908 2.513641 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3139238 0.2383004 0.1500233</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= 216 216 216 216 216 MxSgAt= 38 MxSgA2= 38.</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</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= 10878 NPrTT= 54051 LenC2= 9883 LenP2D= 31983.</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= 221 RedAO= T EigKep= 1.07D-03 NBF= 221</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 221</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= 216 216 216 216 216 MxSgAt= 38 MxSgA2= 38.</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">-725.595111423718</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.667755832886</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.072644409168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.890029013390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.222273180504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.904427431754</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014398418364</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.912405489210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007978057456</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.912877329578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000471840368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.912925572231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000048242653</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.912935154153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009581922</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.912935322323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000168170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.912935412545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000090222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.912935418058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.912935418441</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000383</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.912935418478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.912935418496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</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">-725.912935418</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.139617351306e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.279229265223e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.541569906581e+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=306535460.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      167801 IEndB=      167801 NGot=   939524096 MDV=   638459050</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   638459050 LenY=   638409768</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=  24531 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">-1.65662786e-01 -8.27256125e-04 -7.62565865e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="38">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="38">35 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010145492 0.014818563 0.041320449</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004615210 0.018537338 -0.002843412</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013104663 -0.016384655 -0.040008539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000392936 -0.006841067 0.004297911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002014418 -0.001992256 -0.001579848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005689617 -0.000111477 0.007485574</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001458608 0.002011336 0.000852217</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002350083 -0.000445644 -0.001592230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008688510 0.000995016 -0.008306161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007600996 0.003760817 -0.003379605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005955355 0.005502444 0.002303247</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002709005 -0.008331028 0.000584181</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006521631 -0.001676966 0.000503130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008026477 -0.001831941 0.006883135</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000968062 0.001220077 -0.003293004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000118829 -0.005101140 0.008372694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008908425 0.000794450 -0.006225484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009087477 -0.004710833 0.003487589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002115085 -0.003013208 0.000977590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004317424 0.004432326 -0.000639874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000511392 0.000083035 0.000234977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000254393 -0.002505372 -0.002517827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000908981 0.001342635 -0.001760070</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001515933 -0.000304228 -0.002237826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000827091 0.003059270 -0.000137458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002612869 -0.004942153 0.002346072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000544892 0.000701619 0.000345311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000283668 -0.000832281 -0.002617674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000117283 0.001441989 -0.002051331</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000199523 -0.001080741 0.000070318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001512245 -0.000383402 -0.000524852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001452822 0.000200210 0.001237647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000841009 0.001010581 -0.001328880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000812277 0.003157238 -0.005281732</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002422888 0.001947321 0.002178500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000217287 -0.002503905 0.004034619</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004458140 0.000262190 -0.002792683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004613909 -0.002286157 0.001603329</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.041320449</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.007127012</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">-725.948027646097</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.948433623041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000405976944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.948434873912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001250871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.948435368983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000495071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.948435527934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000158952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.948435534823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006889</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.948435535394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.948435535548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.948435535541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-725.948435536</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">7.133260254488e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.228103660197e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.516071047918e+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=306535460.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      167801 IEndB=      167801 NGot=   939524096 MDV=   638459050</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   638459050 LenY=   638409768</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=  24531 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="221">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221</array>
                     <array dataType="xsd:string" dictRef="x:label" size="221">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="221">-18.803801 -14.013690 -10.012691 -9.949533 -9.948131 -9.931201 -9.920155 -9.909706 -9.908733 -9.908689 -9.908346 -9.903845 -9.891087 -9.889787 -9.888691 -9.887754 -9.884702 -0.981910 -0.901863 -0.778941 -0.754806 -0.722365 -0.697453 -0.679387 -0.675823 -0.666051 -0.646743 -0.592941 -0.558910 -0.552057 -0.544809 -0.524733 -0.515260 -0.500317 -0.491334 -0.465230 -0.456450 -0.428040 -0.413693 -0.403205 -0.400770 -0.391206 -0.387329 -0.385632 -0.374462 -0.366184 -0.357516 -0.350115 -0.331351 -0.330388 -0.319724 -0.310422 -0.306315 -0.302301 -0.297402 -0.296196 -0.292458 -0.275043 -0.265866 -0.258144 -0.254794 -0.234926 -0.232604 -0.228258 -0.222644 -0.201041 -0.066111 -0.043144 -0.038473 0.006085 0.040891 0.054003 0.059468 0.068989 0.087428 0.089342 0.091690 0.100402 0.108157 0.109160 0.110561 0.120726 0.126484 0.130273 0.134510 0.140769 0.144073 0.145902 0.151281 0.157146 0.164796 0.170001 0.172155 0.179408 0.191704 0.195876 0.198701 0.204532 0.209820 0.211560 0.217581 0.222423 0.227803 0.231793 0.234266 0.247807 0.251550 0.256169 0.268799 0.270258 0.280841 0.295046 0.299209 0.308777 0.311960 0.318891 0.324281 0.336900 0.345210 0.346424 0.355388 0.358394 0.362071 0.366723 0.369706 0.374949 0.381229 0.387344 0.398749 0.402074 0.412444 0.413952 0.422144 0.426973 0.432160 0.434983 0.446889 0.449564 0.465379 0.468262 0.474632 0.481721 0.486772 0.500129 0.506897 0.511918 0.522660 0.534005 0.551760 0.567796 0.585579 0.609131 0.614099 0.623677 0.630676 0.659873 0.668926 0.674027 0.704482 0.709204 0.724500 0.744228 0.790711 0.822006 0.833413 0.846323 0.873812 0.890953 0.909755 0.912313 0.920203 0.929822 0.945308 0.966589 0.967902 0.988195 0.996490 1.016746 1.030371 1.043939 1.067546 1.085872 1.110577 1.115920 1.127305 1.140589 1.148792 1.167960 1.176835 1.194121 1.210304 1.217746 1.254015 1.266540 1.271046 1.338702 1.349529 1.390189 1.421616 1.498692 1.544875 1.564551 1.637091 6.364769 22.321460 22.448830 22.478366 22.538116 22.553115 22.581956 22.607839 22.613025 22.632396 22.664415 22.672941 22.682720 22.688039 22.709781 22.775559 31.551533 41.454758</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="221">29.117299 22.046920 15.960675 15.955368 15.955647 15.958971 15.954633 15.955811 15.954220 15.956374 15.956321 15.954417 15.958462 15.957015 15.958434 15.958484 15.956790 2.556481 1.725854 1.491236 1.345234 0.932404 1.523438 1.443439 1.599585 1.404237 1.484385 1.585304 1.566306 1.371998 1.397122 1.347023 1.504977 1.435851 1.258870 1.108953 1.174776 1.365159 1.028145 1.316507 1.310189 1.250102 1.050103 1.043475 1.186626 1.351646 1.291595 1.316620 1.068737 1.145645 1.764588 1.470655 1.305372 1.361836 1.353748 1.225309 1.445562 1.134056 1.325109 1.529488 1.504578 0.821779 0.865462 1.138959 1.335590 1.583060 1.529455 1.411490 1.427819 1.129797 0.525842 1.269339 0.434115 1.480396 1.207405 1.201280 1.469899 1.149313 1.193431 1.233744 1.188452 1.283616 1.389974 1.137481 1.359526 1.247506 1.248238 0.934275 1.388284 1.374116 1.504058 1.306981 1.369101 1.438467 1.359757 1.354568 1.473376 1.404165 1.080421 1.303788 1.337968 1.346535 1.263306 1.319989 1.174252 1.493653 1.323403 1.307243 1.393006 1.376393 1.439763 1.487315 1.466285 1.400461 1.444736 1.688693 1.457654 1.590441 1.681790 1.550245 1.973543 1.771010 1.603601 1.770349 2.073116 1.517923 1.753336 1.705871 1.596825 2.016735 1.781169 2.100650 1.970082 1.959989 1.765032 1.755692 2.120773 2.019638 1.860305 2.345786 1.842394 2.071369 2.044252 1.867630 2.203936 1.899149 1.798556 2.068251 2.065490 1.931286 2.113226 2.170941 2.094434 2.228432 2.880482 2.180964 1.896924 2.131809 1.602548 2.062600 2.338505 2.248774 2.419381 2.424437 2.539230 2.996509 3.176079 2.501441 2.839444 2.871584 2.877676 2.945053 2.809109 3.010759 3.095107 2.895997 2.957288 3.015567 3.018216 3.000667 3.036639 2.700283 2.606291 2.681943 2.679925 2.655801 2.701385 2.589434 2.727117 2.732826 2.710441 2.701293 2.717305 2.772423 2.834985 2.755364 2.735433 2.901232 3.110774 2.924901 3.096685 4.020899 4.709829 3.075215 57.405616 57.409306 57.416437 57.406985 57.406234 57.405085 57.405163 57.410958 57.391228 57.372834 57.378026 57.392592 57.388949 57.391649 57.381030 80.070937 105.851770</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">7.133260254488D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4348.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-14T00:58:29.000+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="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">Br O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
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                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="221">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="221">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="221">1.21549 0.76302 1.21972 1.20946 1.22310 0.45907 0.45569 0.46997 0.03707 0.03811 0.03518 1.13234 0.85945 0.94932 0.90214 1.10911 1.18504 1.15156 0.31387 0.36766 0.40043 1.15978 0.83026 0.86066 0.90410 0.89645 0.92174 1.09519 0.06693 0.15564 0.29335 1.17429 0.81406 0.74853 0.50952 0.89944 0.83331 0.88791 0.12748 0.00375 0.03159 1.17430 0.81399 0.74215 0.59869 0.86401 0.86121 0.89146 0.07724 0.06554 0.16581 1.17442 0.81405 0.73656 0.56390 0.78155 0.89776 0.89514 -0.03627 0.01226 0.14451 1.17427 0.81417 0.72239 0.64149 0.85555 0.91359 0.89717 0.06761 0.19133 0.16321 1.17429 0.81418 0.72306 0.63533 0.88038 0.86051 0.92159 0.11681 0.10877 0.21138 1.17467 0.81393 0.75191 0.78297 0.79809 0.79818 0.86214 0.15960 0.14650 0.18123 1.17439 0.81392 0.75632 0.43084 0.88185 0.80260 0.90818 -0.11445 0.11824 -0.17203 1.17430 0.81425 0.72234 0.62830 0.87200 0.87011 0.91167 0.11798 0.09337 0.19395 1.17430 0.81426 0.72245 0.62800 0.85150 0.90825 0.89330 0.06175 0.17409 0.16792 1.17431 0.81428 0.72335 0.62541 0.89570 0.85819 0.89829 0.14590 0.07483 0.17664 1.17438 0.81400 0.75110 0.56756 0.91658 0.79012 0.90668 0.13451 0.18830 0.16464 1.17439 0.81404 0.75136 0.55374 0.89333 0.80215 0.91688 0.05859 0.22126 0.20475 1.17442 0.81412 0.75473 0.52522 0.89157 0.79360 0.91780 0.00087 0.21196 0.14961 1.17442 0.81414 0.75484 0.52712 0.90518 0.79034 0.90786 0.11827 0.18038 0.06084 1.17442 0.81417 0.75524 0.53347 0.90923 0.79778 0.89474 0.13542 0.21745 0.00926 0.51052 0.21074 0.51335 0.25093 0.51463 0.32081 0.51103 0.27874 0.51372 0.25973 0.51489 0.27767 0.51126 0.28091 0.51051 0.18493 0.51468 0.28016 0.51355 0.29701 0.51350 0.29612 0.51477 0.28255 0.51511 0.28593 0.51311 0.29444 0.51112 0.21296 0.51582 0.25027 0.47973 0.13384 0.51604 0.25658 0.51614 0.25795 0.51586 0.25533</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="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">Br O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">-0.125870 -0.370917 -0.184093 -0.029881 -0.254411 0.016105 -0.440782 -0.446288 -0.469218 0.400166 -0.398275 -0.395826 -0.386888 -0.407881 -0.390499 -0.233909 -0.233404 -0.241183 0.278741 0.235716 0.164560 0.210233 0.226546 0.207436 0.207835 0.304563 0.205156 0.189442 0.190375 0.202683 0.198961 0.192456 0.275922 0.233903 0.386423 0.227380 0.225913 0.228810</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">-3.75856384e-01 -6.80093247e-01 -5.88879300e-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">-0.9553 -1.7286 -1.4968</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4781</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-104.5747 -125.9306 -115.9766</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-3.5870 -4.1445 -4.0077</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.9193 -10.4366 -0.4826 -3.5870 -4.1445 -4.0077</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-82.0111 -105.4002 -77.0480 -38.7883 -31.7431 -17.4609 -26.5990 -45.0990 -19.9760 -8.0931</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5120.4352 -2711.4416 -834.4419 -58.5094 -19.6039 -235.0600 -362.8333 -32.7755 -370.6622 -1217.0687 -986.9904 -601.7830 -92.7063 -71.1489 -23.0983</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">-725.9484355</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.134E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.71E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">8.1182255,-7.7593904,-0.3588351,-2.6668366,-3.0813233,-2.9796348</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H20Br1N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.3758564 -0.6800932 -0.5888793</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="0.32129799"
                        y3="3.44366482"
                        z3="1.87858829">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000004250 0.000098279 0.000066156</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000014550 0.000068788 0.000101149</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000070050 -0.000120684 0.000105563</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000006426 0.000180217 -0.000047951</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000160687 -0.000132571 -0.000182605</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000099905 -0.000009383 -0.000074619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000022614 -0.000035148 -0.000052335</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000041332 0.000002979 0.000009561</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000061053 -0.000017545 -0.000093778</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000045232 0.000024266 0.000042529</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000029914 -0.000060364 0.000013316</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000019850 0.000060038 0.000038693</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000031302 0.000035650 -0.000018587</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000008432 0.000018278 0.000005747</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000027578 -0.000003576 0.000015585</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000031368 0.000010900 0.000015428</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000008016 -0.000005495 0.000010894</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000009272 -0.000014034 -0.000019767</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000036064 -0.000006814 0.000016155</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000064307 -0.000042873 0.000009464</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000010353 -0.000011000 0.000014228</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000007711 0.000020671 -0.000001144</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000006028 0.000025826 0.000010619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000002599 -0.000016327 0.000011406</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000018314 -0.000005216 0.000007358</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000014180 0.000028791 0.000002733</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000014961 0.000015621 -0.000012830</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000009805 0.000027591 0.000000913</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000004411 -0.000025319 -0.000000747</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000005679 -0.000006578 0.000006737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000006587 -0.000003949 0.000006900</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000021275 -0.000012018 0.000006156</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000009898 -0.000034648 0.000028605</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000007677 -0.000008634 0.000004211</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000014201 -0.000046099 -0.000075688</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000007617 0.000013120 0.000009313</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000006711 -0.000022771 0.000005350</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000002995 0.000010033 0.000015286</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.80439396"
                        y3="3.03836454"
                        z3="-0.08206196"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.62157892"
                        y3="0.22524067"
                        z3="0.17594702"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.04789653"
                        y3="1.46638904"
                        z3="-0.31145616"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.48265807"
                        y3="0.07211469"
                        z3="-0.82802909"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.01438617"
                        y3="-0.02585702"
                        z3="-0.31091905"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.02119089"
                        y3="0.75374777"
                        z3="0.56058621"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.29507664"
                        y3="-1.54359583"
                        z3="-0.26452269"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.90970963"
                        y3="2.22350683"
                        z3="0.65019126"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.75113"
                        y3="-0.61814863"
                        z3="-0.42745526"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.47594953"
                        y3="0.44935999"
                        z3="0.12934526"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.74880427"
                        y3="-1.85467448"
                        z3="-0.69508392"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.76820842"
                        y3="-1.07028368"
                        z3="0.16623056"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.91892883"
                        y3="-1.16235809"
                        z3="0.87137954"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.81036464"
                        y3="-0.73135343"
                        z3="-1.36514025"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.12524571"
                        y3="-1.80729906"
                        z3="1.22504533"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.01692506"
                        y3="-1.37293019"
                        z3="-1.01032632"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.17924281"
                        y3="-1.91298672"
                        z3="0.28746672"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.48126427"
                        y3="2.1004596"
                        z3="-1.03839025"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.17823987"
                        y3="-0.09955942"
                        z3="-1.87424917"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.12436688"
                        y3="0.3211844"
                        z3="-1.37245584"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.87076203"
                        y3="0.45587031"
                        z3="1.61694128"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.81408559"
                        y3="1.83892132"
                        z3="0.5028681"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.57368974"
                        y3="-2.08362533"
                        z3="-0.9084914"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.12901943"
                        y3="-1.89370633"
                        z3="0.77357373"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.37859277"
                        y3="1.5877099"
                        z3="1.41786534"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.18062329"
                        y3="0.99316599"
                        z3="0.78687042"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.64443607"
                        y3="0.8277482"
                        z3="-0.90070717"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.88603378"
                        y3="-1.58016269"
                        z3="-1.76193073"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.93642408"
                        y3="-2.94291356"
                        z3="-0.61985609"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.79912255"
                        y3="-1.27109693"
                        z3="-0.18405948"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.70823478"
                        y3="-1.42618725"
                        z3="1.21530369"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.08627469"
                        y3="-1.08622097"
                        z3="1.57932502"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.6900552"
                        y3="-0.31116272"
                        z3="-2.37144564"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.42561307"
                        y3="3.51511011"
                        z3="0.52546256"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.2413045"
                        y3="-2.23183314"
                        z3="2.22880604"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.82784749"
                        y3="-1.45335454"
                        z3="-1.74311189"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.11423247"
                        y3="-2.41425216"
                        z3="0.561894"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a35" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">290.0705999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H20BrNO/c16-15(18)14-13(11-7-3-1-4-8-11)17(14)12-9-5-2-6-10-12/h1,3-4,7-8,12-15,18H,2,5-6,9-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,13,16,17,11,12,14,15,7,8,10,6,5,4,9,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,11.3/rA:38BrONCCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s6;s6;s1s2s4;s5;s7;s8;s11s12;s10;s10;s14;s15;s16s17;s4;s5;s6;s7;s7;s8;s8;s9;s11;s11;s12;s12;s13;s13;s14;s15;s2;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000288913</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-Apr-2018</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">108</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H20BrNO)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="0.3213"
                        y3="3.44367"
                        z3="1.87859"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.80439"
                        y3="3.03837"
                        z3="-0.08206"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.62158"
                        y3="0.22524"
                        z3="0.17595"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.0479"
                        y3="1.46639"
                        z3="-0.31146"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.48266"
                        y3="0.07212"
                        z3="-0.82803"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.01439"
                        y3="-0.02586"
                        z3="-0.31092"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.02119"
                        y3="0.75375"
                        z3="0.56059"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.29508"
                        y3="-1.5436"
                        z3="-0.26452"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.90971"
                        y3="2.22351"
                        z3="0.65019"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.75113"
                        y3="-0.61815"
                        z3="-0.42746"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.47595"
                        y3="0.44936"
                        z3="0.12935"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.7488"
                        y3="-1.85467"
                        z3="-0.69508"/>
                  <atom elementType="C"
                        id="a13"
                        x3="4.76821"
                        y3="-1.07028"
                        z3="0.16623"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.91893"
                        y3="-1.16236"
                        z3="0.87138"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.81037"
                        y3="-0.73135"
                        z3="-1.36514"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.12525"
                        y3="-1.8073"
                        z3="1.22505"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.01692"
                        y3="-1.37293"
                        z3="-1.01033"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.17924"
                        y3="-1.91299"
                        z3="0.28747"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.48126"
                        y3="2.10046"
                        z3="-1.03839"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-0.17824"
                        y3="-0.09956"
                        z3="-1.87425"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.12437"
                        y3="0.32118"
                        z3="-1.37246"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.87076"
                        y3="0.45587"
                        z3="1.61694"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.81409"
                        y3="1.83892"
                        z3="0.50287"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.57369"
                        y3="-2.08363"
                        z3="-0.90849"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.12902"
                        y3="-1.89371"
                        z3="0.77357"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.37859"
                        y3="1.58771"
                        z3="1.41787"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.18062"
                        y3="0.99317"
                        z3="0.78687"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.64444"
                        y3="0.82775"
                        z3="-0.90071"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.88603"
                        y3="-1.58016"
                        z3="-1.76193"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.93642"
                        y3="-2.94291"
                        z3="-0.61986"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.79912"
                        y3="-1.2711"
                        z3="-0.18406"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.70824"
                        y3="-1.42619"
                        z3="1.2153"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.08628"
                        y3="-1.08622"
                        z3="1.57933"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.69006"
                        y3="-0.31116"
                        z3="-2.37145"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-2.42561"
                        y3="3.51511"
                        z3="0.52546"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.2413"
                        y3="-2.23183"
                        z3="2.22881"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-4.82785"
                        y3="-1.45336"
                        z3="-1.74311"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-5.11423"
                        y3="-2.41425"
                        z3="0.56189"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a35" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
               </bondArray>
               <formula concise="C15H20BrNO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">290.0705999999998</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/C15H20BrNO/c16-15(18)14-13(11-7-3-1-4-8-11)17(14)12-9-5-2-6-10-12/h1,3-4,7-8,12-15,18H,2,5-6,9-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,13,16,17,11,12,14,15,7,8,10,6,5,4,9,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,11.3/rA:38BrONCCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s6;s6;s1s2s4;s5;s7;s8;s11s12;s10;s10;s14;s15;s16s17;s4;s5;s6;s7;s7;s8;s8;s9;s11;s11;s12;s12;s13;s13;s14;s15;s2;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7197.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=000288913-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">000288913</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">79 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">78.9183361 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="38">3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="38">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000297 0.000067 0.065756 0.017772</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">-6.663162e-06</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">1272.7581537657</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">221</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">507</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">221</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">66</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">66</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">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">38</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">38</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="0.321298"
                                 y3="3.443665"
                                 z3="1.878588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.804394"
                                 y3="3.038365"
                                 z3="-0.082062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.621579"
                                 y3="0.225241"
                                 z3="0.175947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.047897"
                                 y3="1.466389"
                                 z3="-0.311456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.482658"
                                 y3="0.072115"
                                 z3="-0.828029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.014386"
                                 y3="-0.025857"
                                 z3="-0.310919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.021191"
                                 y3="0.753748"
                                 z3="0.560586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.295077"
                                 y3="-1.543596"
                                 z3="-0.264523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.90971"
                                 y3="2.223507"
                                 z3="0.650191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.75113"
                                 y3="-0.618149"
                                 z3="-0.427455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.47595"
                                 y3="0.44936"
                                 z3="0.129345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.748804"
                                 y3="-1.854674"
                                 z3="-0.695084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.768208"
                                 y3="-1.070284"
                                 z3="0.166231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.918929"
                                 y3="-1.162358"
                                 z3="0.87138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.810365"
                                 y3="-0.731353"
                                 z3="-1.36514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.125246"
                                 y3="-1.807299"
                                 z3="1.225045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.016925"
                                 y3="-1.37293"
                                 z3="-1.010326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.179243"
                                 y3="-1.912987"
                                 z3="0.287467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.481264"
                                 y3="2.10046"
                                 z3="-1.03839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.17824"
                                 y3="-0.099559"
                                 z3="-1.874249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.124367"
                                 y3="0.321184"
                                 z3="-1.372456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.870762"
                                 y3="0.45587"
                                 z3="1.616941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.814086"
                                 y3="1.838921"
                                 z3="0.502868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.57369"
                                 y3="-2.083625"
                                 z3="-0.908491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.129019"
                                 y3="-1.893706"
                                 z3="0.773574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.378593"
                                 y3="1.58771"
                                 z3="1.417865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.180623"
                                 y3="0.993166"
                                 z3="0.78687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.644436"
                                 y3="0.827748"
                                 z3="-0.900707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.886034"
                                 y3="-1.580163"
                                 z3="-1.761931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.936424"
                                 y3="-2.942914"
                                 z3="-0.619856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.799123"
                                 y3="-1.271097"
                                 z3="-0.184059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.708235"
                                 y3="-1.426187"
                                 z3="1.215304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.086275"
                                 y3="-1.086221"
                                 z3="1.579325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.690055"
                                 y3="-0.311163"
                                 z3="-2.371446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.425613"
                                 y3="3.51511"
                                 z3="0.525463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.241304"
                                 y3="-2.231833"
                                 z3="2.228806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-4.827847"
                                 y3="-1.453355"
                                 z3="-1.743112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.114232"
                                 y3="-2.414252"
                                 z3="0.561894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a35" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                        </bondArray>
                        <formula concise="C15H20BrNO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">290.0705999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H20BrNO/c16-15(18)14-13(11-7-3-1-4-8-11)17(14)12-9-5-2-6-10-12/h1,3-4,7-8,12-15,18H,2,5-6,9-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,13,16,17,11,12,14,15,7,8,10,6,5,4,9,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,11.3/rA:38BrONCCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s6;s6;s1s2s4;s5;s7;s8;s11s12;s10;s10;s14;s15;s16s17;s4;s5;s6;s7;s7;s8;s8;s9;s11;s11;s12;s12;s13;s13;s14;s15;s2;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="741">0.000000 2.920100 0.000000 3.653410 3.723651 0.000000 2.973587 2.368335 1.492048 0.000000 4.397666 3.331980 1.500252 1.549150 0.000000 4.438251 4.901521 1.496663 2.545547 2.551907 0.000000 4.032642 5.377615 2.487047 3.269192 3.830122 1.543036 0.000000 5.775942 6.150880 2.474549 3.814674 3.262495 1.544173 2.546730 0.000000 2.124412 1.414442 2.561800 1.496902 2.644994 3.812310 4.197643 5.029754 0.000000 5.109905 3.673177 2.589430 2.694394 1.498648 3.813594 5.062941 4.153889 3.153461 0.000000 5.411732 6.796349 3.861163 4.657665 5.064254 2.545380 1.547561 2.980472 5.694226 6.342407 0.000000 6.814982 7.426684 3.855422 5.058811 4.651393 2.549580 2.984961 1.547732 6.335857 5.643571 2.552841 0.000000 6.563757 7.755111 4.344308 5.464226 5.464908 2.983628 2.556301 2.554594 6.581947 6.561910 1.547932 1.548004 0.000000 5.220013 4.309088 2.977119 3.436593 2.544561 4.261506 5.307809 4.381035 3.539990 1.418200 6.636470 5.920837 6.724843 0.000000 6.144905 4.107194 3.881786 3.683958 2.520371 4.988720 6.318306 5.285512 4.050339 1.419171 7.531132 6.688312 7.739169 2.445904 0.000000 6.314935 5.189763 4.389820 4.748468 3.838044 5.652304 6.691723 5.627455 4.635348 2.456222 8.004452 7.137346 7.998181 1.412880 2.822387 0.000000 7.096872 5.021602 5.047486 4.929841 3.822621 6.219364 7.518351 6.358201 5.034527 2.458304 8.760623 7.787041 8.868734 2.826083 1.411843 2.445537 0.000000 7.174974 5.503848 5.256648 5.370932 4.341624 6.502335 7.683249 6.508299 5.285073 2.843141 8.973185 7.988913 8.987865 2.452227 2.449734 1.414614 1.415018 0.000000 3.215361 2.649238 2.238470 1.100223 2.255567 2.720460 3.289618 4.143420 2.191177 3.570386 4.477416 5.141766 5.466500 4.478184 4.354395 5.779328 5.683215 6.291739 0.000000 5.185341 3.962686 2.224524 2.216191 1.103050 2.693890 4.110099 3.285385 3.507774 2.199121 5.096782 4.460105 5.438126 3.420237 2.754349 4.605089 4.135618 4.895872 2.444113 0.000000 4.854918 4.948066 2.159891 2.675060 2.674886 1.122227 2.174409 2.175790 4.112853 4.098152 2.793166 2.798569 3.360601 4.856330 5.045738 6.231845 6.380958 6.890745 2.444833 2.393913 0.000000 3.936387 5.604728 2.681134 3.641213 4.167802 2.163813 1.107811 2.805207 4.283820 5.166716 2.188518 3.384528 2.834432 5.110349 6.525144 6.420874 7.595214 7.555234 3.932577 4.668332 3.084111 0.000000 3.268302 4.807407 2.741884 2.998808 3.970064 2.186130 1.106266 3.507090 3.746501 5.267247 2.198225 3.993924 3.520709 5.616485 6.459893 7.006577 7.698601 7.939135 2.808191 4.285138 2.509199 1.776851 0.000000 6.315634 6.191060 2.722753 3.948239 2.980311 2.187628 3.507725 1.107576 5.210389 3.665166 3.989515 2.197517 3.519493 4.026793 4.610543 5.168010 5.636527 5.878407 4.326296 2.817528 2.510302 3.809099 4.349354 0.000000 5.742512 6.366253 2.668233 4.148071 3.640116 2.162898 2.801847 1.108060 5.118646 4.257355 3.378324 2.186820 2.830584 4.114647 5.506603 5.274333 6.420758 6.326993 4.685261 3.943777 3.084024 2.604219 3.804616 1.781517 0.000000 2.558606 2.129668 2.720178 2.185411 2.853729 4.135771 4.559443 5.111884 1.101550 2.899966 6.101786 6.527232 6.812832 2.855430 3.895272 3.822834 4.649978 4.623453 3.123327 3.889182 4.654107 4.402012 4.298707 5.254199 4.983845 0.000000 5.550661 7.329962 4.663456 5.363551 5.960620 3.502657 2.184416 3.983336 6.214867 7.219427 1.106629 3.515179 2.193879 7.420045 8.453461 8.776221 9.665568 9.813369 5.161555 6.082188 3.801967 2.512601 2.529122 5.034963 4.200773 6.616264 0.000000 5.766890 6.866179 4.207800 4.772114 5.182987 2.827305 2.185355 3.398160 5.933124 6.574028 1.110213 2.835459 2.180872 7.083684 7.630239 8.475273 8.937235 9.315616 4.355543 5.006584 2.613408 3.102058 2.518467 4.231505 4.066553 6.498476 1.778419 0.000000 7.155387 7.518892 4.203751 5.182776 4.763157 2.832732 3.404288 2.185111 6.579164 5.872301 2.836175 1.110113 2.180829 6.387995 6.761633 7.624412 7.941323 8.328235 5.065862 4.327023 2.621122 4.073449 4.238929 2.515704 3.100677 6.918296 3.846345 2.667380 0.000000 7.752403 8.307943 4.653891 5.950788 5.353692 3.506978 3.987030 2.185949 7.196523 6.147343 3.515667 1.106854 2.194662 6.299153 7.139020 7.386506 8.116223 8.230919 6.127718 5.156416 3.808450 4.206023 5.038462 2.530652 2.511812 7.275182 4.361151 3.846823 1.778754 0.000000 7.515987 8.740443 5.401444 6.457376 6.455981 3.986345 3.517300 3.515547 7.610300 7.582342 2.192939 2.192149 1.107165 7.790642 8.706869 9.050826 9.851289 10.010102 6.354282 6.321243 4.177497 3.847248 4.365149 4.363403 3.843744 7.890408 2.540105 2.500407 2.499022 2.540578 0.000000 6.587915 8.001857 4.528602 5.772243 5.776287 3.398103 2.833177 2.833197 6.723163 6.713790 2.179665 2.180296 1.109422 6.641325 7.979400 7.842752 9.004703 8.949029 5.948417 5.931519 4.052923 2.660781 3.841392 3.842929 2.658205 6.795151 2.501994 3.092215 3.092515 2.502791 1.781097 0.000000 4.752966 4.504233 2.570247 3.342020 2.738877 3.783053 4.614606 3.878467 3.442203 2.165246 5.949689 5.398282 6.022629 1.095580 3.430494 2.191545 3.921378 3.452375 4.411864 3.704754 4.582796 4.247070 4.992798 3.776170 3.411654 2.694703 6.650252 6.531071 6.010976 5.788887 7.110022 5.815878 0.000000 6.421041 4.152711 4.212346 3.792657 2.720595 5.143825 6.507625 5.550636 4.327178 2.180578 7.627842 6.830192 7.914655 3.440216 1.097126 3.919510 2.177287 3.442868 4.201217 2.569279 4.957469 6.886092 6.571157 4.843695 5.968171 4.436725 8.580432 7.566700 6.725089 7.341962 8.818859 8.297153 4.333753 0.000000 3.062935 0.991103 4.497864 3.248265 4.178664 5.740346 6.106884 6.964158 1.995434 4.294975 7.562229 8.273315 8.538498 4.717531 4.664211 5.413588 5.365059 5.709299 3.591212 4.886219 5.874145 6.213040 5.501324 7.028263 7.075417 2.368017 8.017691 7.696848 8.427981 9.137469 9.542404 8.705405 4.906801 4.806493 0.000000 6.710146 5.931257 5.017301 5.507052 4.718320 6.240097 7.135509 6.110800 5.270523 3.446784 8.435197 7.586369 8.351987 2.176019 3.918367 1.096009 3.439663 2.179493 6.580338 5.546532 6.948195 6.704885 7.497843 5.748806 5.574262 4.326225 9.132834 9.018857 8.194486 7.755017 9.406075 8.054280 2.525550 5.015493 6.049304 0.000000 7.975664 5.663559 6.016371 5.781217 4.695221 7.134780 8.472646 7.275329 5.882092 3.448871 9.679208 8.649761 9.791660 3.921996 2.175864 3.440070 1.095919 2.180642 6.427511 4.844461 7.184682 8.614156 8.618738 6.486410 7.411181 5.580072 10.609229 9.779429 8.714824 8.960633 10.742270 9.984479 5.017244 2.503909 5.966809 4.347330 0.000000 8.099004 6.410986 6.325773 6.441263 5.437406 7.568582 8.730483 7.505922 6.260560 3.938941 10.017932 8.969199 9.981253 3.445719 3.442878 2.182711 2.181813 1.095802 7.365671 5.971316 7.976317 8.550489 8.997288 6.855629 7.265016 5.541064 10.846435 10.386596 9.332773 9.142778 10.998389 9.893638 4.361567 4.347885 6.510556 2.513908 2.513641 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H20BrNO</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="0.559558"
                                 y3="3.149966"
                                 z3="0.423555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.688203"
                                 y3="2.35889"
                                 z3="-1.26427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.396981"
                                 y3="-0.470854"
                                 z3="-0.035394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.142804"
                                 y3="0.59605"
                                 z3="-0.927894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.763192"
                                 y3="-0.823423"
                                 z3="-0.918824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.726049"
                                 y3="-1.051319"
                                 z3="-0.405041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.857588"
                                 y3="-0.151131"
                                 z3="0.1337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.82691"
                                 y3="-2.479648"
                                 z3="0.173037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.863156"
                                 y3="1.744618"
                                 z3="-0.293386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.08442"
                                 y3="-1.162754"
                                 z3="-0.298214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.244387"
                                 y3="-0.769501"
                                 z3="-0.16522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.211924"
                                 y3="-3.103859"
                                 z3="-0.122886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.356052"
                                 y3="-2.204395"
                                 z3="0.404609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.254773"
                                 y3="-1.192578"
                                 z3="1.109402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.192141"
                                 y3="-1.460819"
                                 z3="-1.133773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.51117"
                                 y3="-1.514142"
                                 z3="1.670019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.448327"
                                 y3="-1.778829"
                                 z3="-0.573267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.612801"
                                 y3="-1.80586"
                                 z3="0.8319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.423261"
                                 y3="0.86321"
                                 z3="-1.832706">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-0.530325"
                                 y3="-1.387198"
                                 z3="-1.837871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.826765"
                                 y3="-1.114215"
                                 z3="-1.520969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.722333"
                                 y3="-0.039264"
                                 z3="1.227518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.777969"
                                 y3="0.862351"
                                 z3="-0.302578">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.017438"
                                 y3="-3.114233"
                                 z3="-0.237795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.669117"
                                 y3="-2.420659"
                                 z3="1.268217">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.36774"
                                 y3="1.482426"
                                 z3="0.650045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.038359"
                                 y3="-0.124545"
                                 z3="0.256997">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.408311"
                                 y3="-0.799739"
                                 z3="-1.262848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.330832"
                                 y3="-3.239404"
                                 z3="-1.218257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.27267"
                                 y3="-4.111589"
                                 z3="0.330896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.338488"
                                 y3="-2.6444"
                                 z3="0.145708">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.303308"
                                 y3="-2.160443"
                                 z3="1.511905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.386885"
                                 y3="-0.980393"
                                 z3="1.743472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.069945"
                                 y3="-1.437825"
                                 z3="-2.22383">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.219615"
                                 y3="3.092815"
                                 z3="-0.862721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-3.629781"
                                 y3="-1.5426"
                                 z3="2.759218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.296325"
                                 y3="-2.006442"
                                 z3="-1.22911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-5.586755"
                                 y3="-2.056276"
                                 z3="1.267199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a35" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a19" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a22" order="S"/>
                           <bond atomRefs2="a7 a23" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a25" order="S"/>
                           <bond atomRefs2="a8 a24" order="S"/>
                           <bond atomRefs2="a9 a26" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a28" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a29" order="S"/>
                           <bond atomRefs2="a12 a30" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a13 a31" order="S"/>
                           <bond atomRefs2="a14 a16" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a34" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a36" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a17 a37" order="S"/>
                           <bond atomRefs2="a18 a38" order="S"/>
                        </bondArray>
                        <formula concise="C15H20BrNO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">290.0705999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H20BrNO/c16-15(18)14-13(11-7-3-1-4-8-11)17(14)12-9-5-2-6-10-12/h1,3-4,7-8,12-15,18H,2,5-6,9-10H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,13,16,17,11,12,14,15,7,8,10,6,5,4,9,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,11.3/rA:38BrONCCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s6;s6;s1s2s4;s5;s7;s8;s11s12;s10;s10;s14;s15;s16s17;s4;s5;s6;s7;s7;s8;s8;s9;s11;s11;s12;s12;s13;s13;s14;s15;s2;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3139238 0.2383004 0.1500233</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= 10878 NPrTT= 54051 LenC2= 9883 LenP2D= 31983.</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= 221 RedAO= T EigKep= 1.07D-03 NBF= 221</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 221 1.00D-06 EigRej= -1.00D+00 NBFU= 221</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= 216 216 216 216 217 MxSgAt= 38 MxSgA2= 38.</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">-725.650010823138</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.702024284808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052013461671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.915300536425</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.213276251617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.936546612555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021246076130</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.947785782325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011239169770</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.948359336215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000573553890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.948445214866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000085878650</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.948456538332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011323466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.948457191760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000653428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.948457378377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000186617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.948457391941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013564</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.948457393040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.948457393205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-725.948457393237</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000032</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">-725.948457393</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">7.133256444227e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.228103005725e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.516070750143e+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=306535828.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      168169 IEndB=      168169 NGot=   939524096 MDV=   638458682</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   638458682 LenY=   638409400</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=  24531 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=    38.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     39 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=11111111111111111111111111111111111111</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= 939523491 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=306378939.</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= 24531 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 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">116 vectors produced by pass 0 Test12= 1.02D-14 1.00D-09 XBig12= 3.27D+02 7.28D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 116 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 1 Test12= 1.02D-14 1.00D-09 XBig12= 6.78D+01 1.57D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 2 Test12= 1.02D-14 1.00D-09 XBig12= 2.83D-01 6.48D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">114 vectors produced by pass 3 Test12= 1.02D-14 1.00D-09 XBig12= 7.10D-05 7.74D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">68 vectors produced by pass 4 Test12= 1.02D-14 1.00D-09 XBig12= 1.82D-08 1.83D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 5 Test12= 1.02D-14 1.00D-09 XBig12= 1.07D-12 7.39D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.02D-14 1.00D-09 XBig12= 5.37D-16 1.87D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 531 with 117 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 187.21 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">233.461 25.311 174.200 5.620 5.543 153.967</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">370.591 65.449 267.905 23.192 18.586 319.600</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">PT3161.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-04-14T01:11:47.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="66">-18.80379 -14.01368 -10.01269 -9.94954 -9.94814 -9.93122 -9.92016 -9.90971 -9.90874 -9.90869 -9.90835 -9.90385 -9.89110 -9.88980 -9.88871 -9.88777 -9.88472 -0.98190 -0.90186 -0.77894 -0.75482 -0.72236 -0.69746 -0.67939 -0.67582 -0.66606 -0.64674 -0.59295 -0.55891 -0.55206 -0.54482 -0.52473 -0.51526 -0.50032 -0.49134 -0.46523 -0.45646 -0.42804 -0.41371 -0.40321 -0.40077 -0.39121 -0.38734 -0.38564 -0.37446 -0.36619 -0.35752 -0.35012 -0.33136 -0.33039 -0.31972 -0.31042 -0.30632 -0.30230 -0.29741 -0.29620 -0.29246 -0.27505 -0.26587 -0.25813 -0.25480 -0.23491 -0.23259 -0.22826 -0.22264 -0.20104</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="155">-0.06610 -0.04315 -0.03848 0.00609 0.04090 0.05399 0.05944 0.06897 0.08742 0.08933 0.09167 0.10039 0.10815 0.10917 0.11055 0.12072 0.12648 0.13026 0.13450 0.14076 0.14406 0.14588 0.15127 0.15714 0.16480 0.16999 0.17215 0.17940 0.19169 0.19587 0.19869 0.20453 0.20978 0.21155 0.21757 0.22242 0.22778 0.23178 0.23426 0.24778 0.25153 0.25615 0.26878 0.27023 0.28082 0.29504 0.29919 0.30876 0.31193 0.31888 0.32427 0.33686 0.34521 0.34640 0.35537 0.35837 0.36204 0.36671 0.36968 0.37489 0.38119 0.38731 0.39869 0.40206 0.41241 0.41392 0.42212 0.42697 0.43214 0.43498 0.44686 0.44953 0.46537 0.46825 0.47465 0.48172 0.48677 0.50013 0.50689 0.51189 0.52262 0.53399 0.55174 0.56779 0.58557 0.60915 0.61410 0.62368 0.63068 0.65988 0.66896 0.67405 0.70447 0.70914 0.72452 0.74422 0.79070 0.82200 0.83339 0.84629 0.87381 0.89094 0.90976 0.91228 0.92021 0.92982 0.94530 0.96659 0.96790 0.98818 0.99649 1.01674 1.03037 1.04392 1.06755 1.08585 1.11057 1.11590 1.12730 1.14058 1.14879 1.16794 1.17681 1.19412 1.21030 1.21774 1.25400 1.26653 1.27105 1.33867 1.34950 1.39019 1.42163 1.49870 1.54489 1.56456 1.63710 6.36483 22.32146 22.44883 22.47835 22.53811 22.55311 22.58195 22.60783 22.61301 22.63239 22.66440 22.67293 22.68271 22.68803 22.70976 22.77556 31.55154 41.45477</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="38">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="38">Br O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="38">-0.125791 -0.370879 -0.183946 -0.029553 -0.254916 0.015695 -0.440904 -0.446142 -0.469497 0.400306 -0.398093 -0.395803 -0.387117 -0.407947 -0.390553 -0.233853 -0.233410 -0.241190 0.278666 0.235821 0.164673 0.210304 0.226557 0.207453 0.207842 0.304607 0.205164 0.189456 0.190404 0.202695 0.198977 0.192534 0.275960 0.233943 0.386424 0.227368 0.225912 0.228832</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">Br O N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.125791 0.015545 -0.183946 0.249113 -0.019095 0.180368 -0.004042 -0.030847 -0.164890 0.400306 -0.003474 -0.002704 0.004394 -0.131987 -0.156610 -0.006486 -0.007498 -0.012357</array>
                     </list>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.71" size="3">-0.000004722 0.000001194 0.000012149</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.74" size="3">0.000008930 -0.000026012 0.000006819</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.75" size="3">0.000000288 0.000012748 0.000020950</array>
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                        id="a2"
                        x3="-1.804394"
                        y3="3.038365"
                        z3="-0.082062"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.621579"
                        y3="0.225241"
                        z3="0.175947"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.047897"
                        y3="1.466389"
                        z3="-0.311456"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.482658"
                        y3="0.072115"
                        z3="-0.828029"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.014386"
                        y3="-0.025857"
                        z3="-0.310919"/>
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                        id="a7"
                        x3="3.021191"
                        y3="0.753748"
                        z3="0.560586"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.295077"
                        y3="-1.543596"
                        z3="-0.264523"/>
                  <atom elementType="C"
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                        x3="-0.90971"
                        y3="2.223507"
                        z3="0.650191"/>
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                        id="a10"
                        x3="-1.75113"
                        y3="-0.618149"
                        z3="-0.427455"/>
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                        id="a11"
                        x3="4.47595"
                        y3="0.44936"
                        z3="0.129345"/>
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                        id="a12"
                        x3="3.748804"
                        y3="-1.854674"
                        z3="-0.695084"/>
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                        id="a13"
                        x3="4.768208"
                        y3="-1.070284"
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                        id="a14"
                        x3="-1.918929"
                        y3="-1.162358"
                        z3="0.87138"/>
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                        id="a15"
                        x3="-2.810365"
                        y3="-0.731353"
                        z3="-1.36514"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.125246"
                        y3="-1.807299"
                        z3="1.225045"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.016925"
                        y3="-1.37293"
                        z3="-1.010326"/>
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                        id="a18"
                        x3="-4.179243"
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                        z3="-1.03839"/>
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                        z3="-1.874249"/>
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                        x3="2.124367"
                        y3="0.321184"
                        z3="-1.372456"/>
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                        id="a22"
                        x3="2.870762"
                        y3="0.45587"
                        z3="1.616941"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.814086"
                        y3="1.838921"
                        z3="0.502868"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.57369"
                        y3="-2.083625"
                        z3="-0.908491"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.129019"
                        y3="-1.893706"
                        z3="0.773574"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.378593"
                        y3="1.58771"
                        z3="1.417865"/>
                  <atom elementType="H"
                        id="a27"
                        x3="5.180623"
                        y3="0.993166"
                        z3="0.78687"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.644436"
                        y3="0.827748"
                        z3="-0.900707"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.886034"
                        y3="-1.580163"
                        z3="-1.761931"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.936424"
                        y3="-2.942914"
                        z3="-0.619856"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.799123"
                        y3="-1.271097"
                        z3="-0.184059"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.708235"
                        y3="-1.426187"
                        z3="1.215304"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-1.086275"
                        y3="-1.086221"
                        z3="1.579325"/>
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                        id="a34"
                        x3="-2.690055"
                        y3="-0.311163"
                        z3="-2.371446"/>
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                        id="a35"
                        x3="-2.425613"
                        y3="3.51511"
                        z3="0.525463"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-3.241304"
                        y3="-2.231833"
                        z3="2.228806"/>
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                        id="a37"
                        x3="-4.827847"
                        y3="-1.453355"
                        z3="-1.743112"/>
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                        id="a38"
                        x3="-5.114232"
                        y3="-2.414252"
                        z3="0.561894"/>
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               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a35" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a19" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a22" order="S"/>
                  <bond atomRefs2="a7 a23" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a25" order="S"/>
                  <bond atomRefs2="a8 a24" order="S"/>
                  <bond atomRefs2="a9 a26" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a28" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a29" order="S"/>
                  <bond atomRefs2="a12 a30" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a13 a31" order="S"/>
                  <bond atomRefs2="a14 a16" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a34" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a36" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a37" order="S"/>
                  <bond atomRefs2="a18 a38" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">290.0705999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H20BrNO/c16-15(18)14-13(11-7-3-1-4-8-11)17(14)12-9-5-2-6-10-12/h1,3-4,7-8,12-15,18H,2,5-6,9-10H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:18,13,16,17,11,12,14,15,7,8,10,6,5,4,9,1,3,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,3.3,4.3,7.3,8.3,11.3/rA:38BrONCCCCCCC3CCCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3s4;s3;s6;s6;s1s2s4;s5;s7;s8;s11s12;s10;s10;s14;s15;s16s17;s4;s5;s6;s7;s7;s8;s8;s9;s11;s11;s12;s12;s13;s13;s14;s15;s2;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
