<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000144752</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-1.1783"
                        y3="1.8711"
                        z3="1.9715"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.1387"
                        y3="1.8404"
                        z3="-1.4263"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.2603"
                        y3="-0.9199"
                        z3="0.4534"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.1413"
                        y3="0.2200"
                        z3="-0.3952"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.1478"
                        y3="0.8123"
                        z3="-0.7315"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.4101"
                        y3="0.1967"
                        z3="-0.2751"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.8465"
                        y3="0.5782"
                        z3="0.7536"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.6662"
                        y3="-0.7341"
                        z3="-1.2669"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-3.0767"
                        y3="-0.0179"
                        z3="1.0309"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.8964"
                        y3="-1.3302"
                        z3="-0.9894"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.6058"
                        y3="0.7833"
                        z3="-0.6115"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.6017"
                        y3="-0.9722"
                        z3="0.1594"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.7641"
                        y3="0.1635"
                        z3="-0.1557"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.6720"
                        y3="-0.9972"
                        z3="0.6042"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.4080"
                        y3="-1.4939"
                        z3="0.8788"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.1276"
                        y3="-1.0226"
                        z3="-2.1661"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.6738"
                        y3="1.6886"
                        z3="-1.2037"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.6410"
                        y3="0.2482"
                        z3="1.9211"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.3052"
                        y3="-2.0732"
                        z3="-1.6680"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.5596"
                        y3="-1.4364"
                        z3="0.3752"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.7369"
                        y3="0.5843"
                        z3="-0.3921"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.5615"
                        y3="-1.4970"
                        z3="0.9702"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.2818"
                        y3="-2.3964"
                        z3="1.4677"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
               </bondArray>
               <formula concise="C 12 H 8 Br 1 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.03849999999983</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/C12H8BrNO/c13-10-6-2-1-5-9(10)12(15)11-7-3-4-8-14-11/h1-8H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,13,14,8,9,11,15,4,7,6,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:23BrO1N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2s4;s3s5;s1s4;s4;s7;s8;s6;s9s10;s11;s13;s3s14;s8;s11;s9;s10;s12;s13;s14;s15;/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-8650.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=000144752.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000144752</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">79 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">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 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="23">3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 2 3 3 4 4 4 5 6 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">7 5 6 15 5 7 8 6 11 9 10 16 12 18 12 19 13 17 20 14 21 15 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.8977 1.2409 1.3416 1.3519 1.458 1.3948 1.3949 1.4767 1.3737 1.3949 1.3949 1.0871 1.3949 1.0871 1.3948 1.0861 1.3905 1.0839 1.0861 1.3904 1.086 1.3856 1.084 1.085</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">6 5 5 7 2 2 4 3 3 5 1 1 4 4 4 10 7 7 12 8 8 12 6 6 13 9 9 10 11 11 14 13 13 15 3 3 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">15 7 8 8 4 6 6 5 11 11 4 9 9 10 16 16 12 18 18 12 19 19 13 17 17 10 20 20 14 21 21 15 22 22 14 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">115.4324 122.1878 117.8038 120.0084 117.3388 121.6485 121.0076 114.7924 125.8436 119.3639 121.7043 118.3014 119.9943 119.9904 120.7956 119.214 120.0063 121.0654 118.9283 120.0094 119.9992 119.9914 117.0302 123.029 119.9409 119.9912 120.0129 119.9959 119.7404 120.1406 120.119 117.905 121.0043 121.0907 124.0484 115.1641 120.7875</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">15 15 6 6 7 7 8 8 5 5 8 8 5 5 7 7 2 2 4 4 3 3 5 5 1 1 4 4 4 4 16 16 7 7 18 18 8 8 19 19 6 6 17 17 11 11 21 21 13 13 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">6 6 15 15 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="52">5 11 14 23 2 6 2 6 1 9 1 9 10 16 10 16 3 11 3 11 13 17 13 17 12 18 12 18 12 19 12 19 10 20 10 20 9 20 9 20 14 21 14 21 15 22 15 22 3 23 3 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="52">-179.9594 0.005 -0.0129 179.9855 -90.004 90.8116 89.987 -89.1974 0.0375 -179.9997 -179.9533 0.0095 179.9944 -0.0128 -0.0143 179.9784 -179.1824 0.8506 -0.0335 179.9996 0.0018 -179.9653 179.9648 -0.0024 179.964 -0.0349 0.0 -179.999 0.0097 -179.9938 -179.9832 0.0133 -0.0046 -179.9982 179.9944 0.0008 -0.0002 179.9934 -179.9967 -0.0031 -0.0014 -179.9924 179.9669 -0.0241 -0.0057 -179.9849 179.9853 0.0061 0.0135 -179.9848 179.9927 -0.0056</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">123</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">138</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">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 5565 NPrTT= 28527 LenC2= 5204 LenP2D= 18003.</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= 167 RedAO= T EigKep= 7.96D-04 NBF= 167</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167</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 11 out of a maximum of 123</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="63">0.00313 0.01404 0.01919 0.02017 0.02153 0.02156 0.02157 0.02158 0.02164 0.02173 0.02214 0.02236 0.02246 0.02272 0.02310 0.02314 0.02331 0.02413 0.03064 0.04489 0.12715 0.15979 0.15995 0.15999 0.16000 0.16001 0.16039 0.16275 0.17600 0.21835 0.22023 0.22240 0.22533 0.23217 0.24174 0.24937 0.25028 0.25181 0.26785 0.29827 0.35107 0.35164 0.35266 0.35270 0.35294 0.35328 0.35504 0.35536 0.35660 0.36470 0.42279 0.43567 0.44218 0.45255 0.46084 0.46378 0.47352 0.47514 0.48022 0.49137 0.54691 0.56864 0.84449</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.53905687D-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">0.00223311 0.00000212 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000150 0.00000104 0.00000104</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="113">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="113">3.71838 2.39366 2.58838 2.57243 2.84751 2.67609 2.68733 2.84949 2.67942 2.66360 2.66181 2.06929 2.67124 2.06679 2.67097 2.06864 2.66511 2.06690 2.06963 2.67366 2.06897 2.67636 2.06857 2.07076 2.05010 2.19176 2.03509 2.05558 2.09859 2.09279 2.08950 2.04830 2.15093 2.08282 2.11757 2.04013 2.12270 2.11764 2.05817 2.10736 2.08531 2.09533 2.10249 2.08855 2.09402 2.10061 2.06910 2.07820 2.13589 2.09554 2.08361 2.10391 2.07295 2.10481 2.10542 2.07250 2.11537 2.09531 2.15057 2.02360 2.10902 3.09366 0.00367 0.01419 -3.13040 -2.26659 0.94801 0.83217 -2.23642 0.07591 3.13483 -3.02240 0.03652 3.13401 -0.00106 -0.04696 3.10116 -2.72571 0.36637 0.34312 -2.84798 -0.01840 3.12015 -3.10742 0.03114 3.06232 -0.06672 -0.00010 -3.12915 0.02087 -3.12452 -3.12743 0.01036 -0.02728 3.13196 3.10171 -0.02224 0.01705 3.14079 -3.12072 0.00301 0.01526 -3.12799 -3.12318 0.01675 0.00106 3.13967 -3.13887 -0.00026 -0.01665 3.12809 3.12790 -0.01056</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="113">0.00002 0.00010 0.00012 -0.00004 0.00001 0.00005 0.00007 -0.00007 -0.00003 0.00001 -0.00006 0.00000 -0.00003 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00015 -0.00011 -0.00004 -0.00007 -0.00004 0.00010 -0.00001 -0.00002 0.00003 0.00004 -0.00003 -0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00004 0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00005 0.00003 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00008 0.00001 0.00007 0.00002 0.00000 0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00006 0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="113">0.00014 -0.00008 0.00001 -0.00002 0.00009 -0.00002 -0.00006 0.00003 0.00001 -0.00004 0.00002 0.00001 0.00002 -0.00001 -0.00004 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00007 0.00006 -0.00001 -0.00009 0.00012 -0.00009 0.00010 -0.00003 -0.00006 0.00000 -0.00004 0.00005 -0.00002 0.00010 -0.00008 -0.00004 0.00000 0.00004 0.00002 -0.00001 -0.00001 0.00000 -0.00010 0.00010 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00005 -0.00004 0.00029 -0.00008 -0.00004 0.00008 0.00251 0.00309 0.00215 0.00274 -0.00036 -0.00023 0.00000 0.00013 0.00031 0.00028 -0.00002 -0.00005 -0.00037 -0.00002 -0.00097 -0.00061 0.00014 0.00015 -0.00023 -0.00022 -0.00003 0.00001 -0.00015 -0.00011 -0.00006 0.00000 -0.00003 0.00003 0.00007 0.00003 0.00003 -0.00001 0.00003 0.00007 -0.00003 0.00001 -0.00009 -0.00010 -0.00010 -0.00011 -0.00002 -0.00001 -0.00001 0.00000 0.00009 -0.00003 0.00008 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="113">-0.00006 0.00016 0.00021 -0.00004 -0.00002 -0.00003 0.00018 -0.00026 -0.00004 0.00006 -0.00010 -0.00001 -0.00008 0.00000 0.00005 0.00000 -0.00003 0.00003 0.00001 -0.00006 0.00000 0.00003 0.00001 0.00000 -0.00010 0.00023 -0.00019 -0.00004 -0.00008 -0.00013 0.00019 -0.00022 -0.00002 0.00020 -0.00024 0.00024 0.00000 0.00001 -0.00015 0.00014 0.00001 -0.00016 0.00016 0.00000 0.00008 -0.00008 0.00007 -0.00018 0.00012 0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00004 0.00000 -0.00002 0.00002 0.00008 -0.00006 -0.00002 -0.00057 0.00035 -0.00005 -0.00073 -0.00015 0.00021 0.00011 0.00046 0.00004 0.00019 -0.00021 -0.00006 -0.00015 -0.00017 0.00009 0.00008 0.00025 -0.00064 -0.00010 -0.00099 -0.00046 -0.00019 0.00049 0.00076 0.00007 -0.00002 -0.00005 -0.00014 0.00000 -0.00011 0.00001 -0.00009 0.00014 -0.00002 0.00022 0.00006 -0.00011 0.00005 -0.00001 0.00015 0.00026 0.00035 -0.00001 0.00007 0.00001 0.00005 -0.00008 -0.00003 -0.00012 0.00059 -0.00016 0.00055</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="113">0.00008 0.00008 0.00022 -0.00006 0.00007 -0.00005 0.00012 -0.00023 -0.00003 0.00003 -0.00008 0.00000 -0.00006 -0.00001 0.00001 0.00000 -0.00005 0.00004 0.00000 -0.00007 -0.00001 0.00002 0.00001 0.00000 -0.00008 0.00017 -0.00013 -0.00005 -0.00016 0.00000 0.00010 -0.00011 -0.00005 0.00014 -0.00024 0.00021 0.00005 -0.00001 -0.00005 0.00006 -0.00003 -0.00016 0.00020 0.00002 0.00006 -0.00009 0.00007 -0.00028 0.00021 0.00002 0.00002 -0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00007 -0.00001 -0.00006 -0.00028 0.00027 -0.00009 -0.00066 0.00236 0.00330 0.00226 0.00320 -0.00032 -0.00004 -0.00021 0.00006 0.00016 0.00012 0.00007 0.00003 -0.00012 -0.00066 -0.00107 -0.00160 -0.00032 -0.00004 0.00025 0.00053 0.00004 0.00000 -0.00020 -0.00025 -0.00006 -0.00010 -0.00002 -0.00006 0.00021 0.00001 0.00025 0.00005 -0.00008 0.00012 -0.00004 0.00017 0.00017 0.00025 -0.00011 -0.00004 -0.00001 0.00004 -0.00009 -0.00003 -0.00003 0.00056 -0.00009 0.00050</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="113">3.71846 2.39374 2.58860 2.57237 2.84758 2.67604 2.68745 2.84925 2.67938 2.66363 2.66173 2.06928 2.67118 2.06679 2.67098 2.06864 2.66506 2.06694 2.06963 2.67359 2.06896 2.67638 2.06858 2.07076 2.05002 2.19193 2.03496 2.05554 2.09843 2.09279 2.08960 2.04819 2.15088 2.08295 2.11733 2.04034 2.12275 2.11763 2.05812 2.10742 2.08527 2.09516 2.10268 2.08858 2.09408 2.10052 2.06916 2.07792 2.13610 2.09555 2.08363 2.10387 2.07294 2.10480 2.10544 2.07249 2.11537 2.09531 2.15064 2.02358 2.10896 3.09338 0.00394 0.01409 -3.13106 -2.26423 0.95131 0.83443 -2.23321 0.07559 3.13479 -3.02261 0.03659 3.13416 -0.00094 -0.04689 3.10119 -2.72583 0.36572 0.34205 -2.84959 -0.01872 3.12012 -3.10716 0.03167 3.06236 -0.06673 -0.00030 -3.12939 0.02081 -3.12463 -3.12745 0.01030 -0.02708 3.13196 3.10196 -0.02219 0.01697 3.14091 -3.12076 0.00318 0.01544 -3.12774 -3.12330 0.01671 0.00105 3.13971 -3.13895 -0.00029 -0.01668 3.12864 3.12781 -0.01005</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">0.000147 0.000034 0.008812 0.002233</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">-3.391266e-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="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 2 3 3 4 4 4 5 6 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">7 5 6 15 5 7 8 6 11 9 10 16 12 18 12 19 13 17 20 14 21 15 22 23</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.9677 1.2667 1.3697 1.3613 1.5068 1.4161 1.4221 1.5079 1.4179 1.4095 1.4086 1.095 1.4136 1.0937 1.4134 1.0947 1.4103 1.0938 1.0952 1.4148 1.0949 1.4163 1.0946 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-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 =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">6 5 5 7 2 2 4 3 3 5 1 1 4 4 4 10 7 7 12 8 8 12 6 6 13 9 9 10 11 11 14 13 13 15 3 3 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">15 7 8 8 4 6 6 5 11 11 4 9 9 10 16 16 12 18 18 12 19 19 13 17 17 10 20 20 14 21 21 15 22 22 14 23 23</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">117.462 125.5785 116.6019 117.7763 120.2405 119.9078 119.7196 117.359 123.2394 119.3366 121.3278 116.8908 121.6217 121.3319 117.9244 120.7427 119.4792 120.0533 120.4636 119.6653 119.9785 120.3558 118.5504 119.0718 122.3775 120.0653 119.3819 120.545 118.7714 120.5968 120.6317 118.7455 121.2016 120.0527 123.2183 115.9435 120.838</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">15 15 6 6 7 7 8 8 5 5 8 8 5 5 7 7 2 2 4 4 3 3 5 5 1 1 4 4 4 4 16 16 7 7 18 18 8 8 19 19 6 6 17 17 11 11 21 21 13 13 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">6 6 15 15 5 5 5 5 7 7 7 7 8 8 8 8 6 6 6 6 11 11 11 11 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="51">5 11 14 23 2 6 2 6 1 9 1 9 10 16 10 16 3 11 3 11 13 17 13 17 12 18 12 18 12 19 12 19 10 20 10 20 9 20 9 20 14 21 14 21 15 22 15 22 3 23 3</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="51">177.2536 0.2104 0.8129 -179.359 -129.8659 54.3171 47.6798 -128.1372 4.349 179.6125 -173.1707 2.0927 179.5654 -0.0606 -2.6905 177.6835 -156.1717 20.9916 19.6593 -163.1773 -1.0542 178.7717 -178.0418 1.7841 175.458 -3.8229 -0.0059 -179.2868 1.196 -179.022 -179.1886 0.5935 -1.5633 179.4478 177.7147 -1.2742 0.9769 179.9539 -178.8043 0.1727 0.8746 -179.2205 -178.9453 0.9597 0.061 179.89 -179.8439 -0.015 -0.9538 179.2261 179.2152</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.1783"
                                 y3="1.8711"
                                 z3="1.9715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.1387"
                                 y3="1.8404"
                                 z3="-1.4263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.2603"
                                 y3="-0.9199"
                                 z3="0.4534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.1413"
                                 y3="0.2200"
                                 z3="-0.3952">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.1478"
                                 y3="0.8123"
                                 z3="-0.7315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.4101"
                                 y3="0.1967"
                                 z3="-0.2751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.8465"
                                 y3="0.5782"
                                 z3="0.7536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.6662"
                                 y3="-0.7341"
                                 z3="-1.2669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.0767"
                                 y3="-0.0179"
                                 z3="1.0309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.8964"
                                 y3="-1.3302"
                                 z3="-0.9894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.6058"
                                 y3="0.7833"
                                 z3="-0.6115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.6017"
                                 y3="-0.9722"
                                 z3="0.1594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.7641"
                                 y3="0.1635"
                                 z3="-0.1557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.6720"
                                 y3="-0.9972"
                                 z3="0.6042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.4080"
                                 y3="-1.4939"
                                 z3="0.8788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.1276"
                                 y3="-1.0226"
                                 z3="-2.1661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.6738"
                                 y3="1.6886"
                                 z3="-1.2037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.6410"
                                 y3="0.2482"
                                 z3="1.9211">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.3052"
                                 y3="-2.0732"
                                 z3="-1.6680">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.5596"
                                 y3="-1.4364"
                                 z3="0.3752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.7369"
                                 y3="0.5843"
                                 z3="-0.3921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.5615"
                                 y3="-1.4970"
                                 z3="0.9702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.2818"
                                 y3="-2.3964"
                                 z3="1.4677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 8 Br 1 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.03849999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H8BrNO/c13-10-6-2-1-5-9(10)12(15)11-7-3-4-8-14-11/h1-8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,13,14,8,9,11,15,4,7,6,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:23BrO1N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2s4;s3s5;s1s4;s4;s7;s8;s6;s9s10;s11;s13;s3s14;s8;s11;s9;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6848892 0.3530132 0.2900622</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="116">-0.11261 -0.07538 -0.04414 -0.04286 -0.02809 -0.01837 0.04937 0.05843 0.06339 0.08787 0.09373 0.09583 0.11440 0.11766 0.12102 0.13216 0.13898 0.14857 0.15915 0.17874 0.18415 0.19607 0.20808 0.21946 0.22553 0.23420 0.24992 0.26094 0.26627 0.28024 0.28489 0.29507 0.29552 0.30453 0.31198 0.32233 0.33588 0.34796 0.35051 0.35184 0.35579 0.36369 0.36964 0.37244 0.37661 0.38254 0.38856 0.39451 0.40465 0.41169 0.41600 0.43021 0.43427 0.44833 0.45863 0.46947 0.47368 0.49651 0.50242 0.51363 0.52776 0.55290 0.57064 0.58248 0.59164 0.60416 0.61995 0.63098 0.63776 0.64505 0.69014 0.69278 0.73328 0.74151 0.76641 0.78373 0.80282 0.80779 0.84941 0.85586 0.88016 0.89089 0.92353 0.92562 0.94459 0.97410 0.98913 1.02216 1.05782 1.09655 1.10109 1.14197 1.16087 1.18209 1.21088 1.28341 1.28701 1.41764 1.47207 1.48897 1.69603 8.22175 22.26828 22.40450 22.47889 22.51629 22.55512 22.56868 22.61537 22.65245 22.66991 22.69202 22.74927 22.80206 31.53648 41.54230</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="167">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="167">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="167">-18.76610 -14.01824 -9.99380 -9.95811 -9.95496 -9.95079 -9.93868 -9.93486 -9.93018 -9.92271 -9.91444 -9.91407 -9.91157 -9.90945 -0.97854 -0.90246 -0.81316 -0.76292 -0.75809 -0.73382 -0.70641 -0.67389 -0.62410 -0.59767 -0.57580 -0.55810 -0.52414 -0.49388 -0.46798 -0.45605 -0.43746 -0.43172 -0.41684 -0.40101 -0.39391 -0.38446 -0.38305 -0.37356 -0.35148 -0.34600 -0.34008 -0.32754 -0.31608 -0.28573 -0.27947 -0.26309 -0.25476 -0.24058 -0.23322 -0.21857 -0.20374 -0.11261 -0.07538 -0.04414 -0.04286 -0.02809 -0.01837 0.04937 0.05843 0.06339 0.08787 0.09373 0.09583 0.11440 0.11766 0.12102 0.13216 0.13898 0.14857 0.15915 0.17874 0.18415 0.19607 0.20808 0.21946 0.22553 0.23420 0.24992 0.26094 0.26627 0.28024 0.28489 0.29507 0.29552 0.30453 0.31198 0.32233 0.33588 0.34796 0.35051 0.35184 0.35579 0.36369 0.36964 0.37244 0.37661 0.38254 0.38856 0.39451 0.40465 0.41169 0.41600 0.43021 0.43427 0.44833 0.45863 0.46947 0.47368 0.49651 0.50242 0.51363 0.52776 0.55290 0.57064 0.58248 0.59164 0.60416 0.61995 0.63098 0.63776 0.64505 0.69014 0.69278 0.73328 0.74151 0.76641 0.78373 0.80282 0.80779 0.84941 0.85586 0.88016 0.89089 0.92353 0.92562 0.94459 0.97410 0.98913 1.02216 1.05782 1.09655 1.10109 1.14197 1.16087 1.18209 1.21088 1.28341 1.28701 1.41764 1.47207 1.48897 1.69603 8.22175 22.26828 22.40450 22.47889 22.51629 22.55512 22.56868 22.61537 22.65245 22.66991 22.69202 22.74927 22.80206 31.53648 41.54230</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">17.4831 -10.0925 -7.3906 3.8549 0.0246 3.2213</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">73.3044 -60.5514 -56.2794 20.7793 -38.6061 -5.7067 7.5526 -26.3967 -9.7347 -15.7186</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2676.7280 -893.7875 -790.2190 112.0409 32.5771 55.5092 -85.6236 66.7932 -76.3397 -627.6722 -644.9585 -269.2443 -62.9215 49.0137 23.9981</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="-0.610832"
                                 y3="1.250916"
                                 z3="2.091053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.261471"
                                 y3="1.17363"
                                 z3="-2.149566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.370445"
                                 y3="-0.999198"
                                 z3="0.466743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.152759"
                                 y3="0.046022"
                                 z3="-0.560229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.186261"
                                 y3="0.506858"
                                 z3="-1.075224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.44615"
                                 y3="0.091444"
                                 z3="-0.358411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.634551"
                                 y3="0.226305"
                                 z3="0.759159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.016772"
                                 y3="-0.577863"
                                 z3="-1.501791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.9085"
                                 y3="-0.233128"
                                 z3="1.149945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.287817"
                                 y3="-1.054499"
                                 z3="-1.125852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.651788"
                                 y3="0.79441"
                                 z3="-0.608764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.730424"
                                 y3="-0.890696"
                                 z3="0.206445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.828994"
                                 y3="0.36555"
                                 z3="0.038738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.763967"
                                 y3="-0.758181"
                                 z3="0.895926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.519131"
                                 y3="-1.410719"
                                 z3="1.070261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.661575"
                                 y3="-0.683573"
                                 z3="-2.532192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.638131"
                                 y3="1.644931"
                                 z3="-1.29632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.259658"
                                 y3="-0.069817"
                                 z3="2.172783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.928492"
                                 y3="-1.545631"
                                 z3="-1.865209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.7163"
                                 y3="-1.255096"
                                 z3="0.514212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.775839"
                                 y3="0.891719"
                                 z3="-0.120409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.653513"
                                 y3="-1.126136"
                                 z3="1.417034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.432291"
                                 y3="-2.291649"
                                 z3="1.71617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 8 Br 1 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.03849999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H8BrNO/c13-10-6-2-1-5-9(10)12(15)11-7-3-4-8-14-11/h1-8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,13,14,8,9,11,15,4,7,6,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:23BrO1N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2s4;s3s5;s1s4;s4;s7;s8;s6;s9s10;s11;s13;s3s14;s8;s11;s9;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 4.330097 0.000000 3.409817 3.577160 0.000000 2.962221 2.407809 2.917827 0.000000 3.348775 1.266669 2.459300 1.506840 0.000000 3.402268 2.404750 1.369712 2.607129 1.507883 0.000000 1.967681 3.599028 3.258429 1.416125 2.599813 3.279919 0.000000 4.269617 2.945799 3.940290 1.422072 2.492375 3.707711 2.429954 0.000000 2.892637 4.786905 4.400340 2.466828 3.882847 4.619899 1.409517 2.818816 0.000000 4.778040 4.313931 4.923294 2.467701 3.809149 4.930781 2.815496 1.408570 2.449037 0.000000 4.259355 2.869057 2.452669 3.877760 2.525687 1.417886 4.535048 4.947331 5.921629 6.242175 0.000000 4.227304 5.074195 5.108658 2.847732 4.351580 5.299111 2.438415 2.439782 1.413558 1.413416 6.651073 0.000000 4.970707 4.262497 2.844325 5.027795 3.811874 2.431215 5.512596 6.118516 6.854708 7.349953 1.410317 7.664924 0.000000 4.960209 5.027364 2.443612 5.190504 4.276183 2.769025 5.489255 6.260871 6.697912 7.341870 2.431373 7.527207 1.414839 0.000000 4.233555 4.705653 1.361273 4.273566 3.704388 2.334285 4.475456 5.280484 5.554480 6.218557 2.774764 6.330366 2.436167 1.416269 0.000000 5.120616 2.700688 4.276257 2.163294 2.637116 3.870908 3.414909 1.095019 3.913548 2.181752 4.948647 3.438483 6.152779 6.418261 5.566392 0.000000 4.710129 2.568787 3.421526 4.179617 2.712151 2.171132 4.949072 5.162476 6.346372 6.514050 1.093757 7.017564 2.199398 3.442150 3.866764 5.043490 0.000000 2.960961 5.712023 5.021172 3.452795 4.770373 5.345800 2.174165 3.912208 1.093700 3.442584 6.590075 2.182189 7.415704 7.171856 6.033902 5.006731 7.054003 0.000000 5.871929 5.003102 5.815094 3.455578 4.665616 5.816978 3.910145 2.173320 3.442993 1.094679 7.096092 2.181724 8.213173 8.210838 7.085691 2.515337 7.322831 4.350948 0.000000 5.061758 6.145944 6.092306 3.942861 5.446640 6.367922 3.428079 3.436621 2.171800 2.184173 7.729830 1.095199 8.710603 8.503386 7.258434 4.351845 8.110231 2.505504 2.523231 0.000000 5.834023 4.957466 3.939166 6.004742 4.703618 3.432771 6.504577 7.085722 7.869444 8.355910 2.181640 8.697146 1.094851 2.186090 3.436808 7.052556 2.553407 8.411450 9.205997 9.752552 0.000000 5.815325 6.107339 3.420191 6.244703 5.369764 3.862886 6.465419 7.301564 7.619242 8.338832 3.435005 8.474158 2.191953 1.094640 2.181015 7.461407 4.370682 8.019055 9.197820 9.414091 2.539770 0.000000 4.685179 5.627125 2.087826 4.847606 4.546227 3.309909 4.878029 5.752087 5.751711 6.505941 3.870046 6.497768 3.438788 2.190362 1.095800 6.115083 4.961263 6.127260 7.337737 7.322671 4.358793 2.526208 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6952599 0.3656627 0.2929033</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= 164 164 164 164 164 MxSgAt= 23 MxSgA2= 23.</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 5565 NPrTT= 28527 LenC2= 5171 LenP2D= 17829.</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= 167 RedAO= T EigKep= 8.55D-04 NBF= 167</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167</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= 167 167 167 167 167 MxSgAt= 23 MxSgA2= 23.</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">-604.400994463579</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.393662965410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.007331498168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.536787244690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.143124279280</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.566847701068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030060456377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.612731856026</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045884154958</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.614189231999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001457375973</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.614395270918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000206038918</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.614429303611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034032693</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.614435033536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005729925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.614435169998</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000136462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.614435234702</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000064704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.614435238477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003775</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.614435238619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000142</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.614435238656</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">-604.614435238661</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-604.614435239</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.938272666687e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.125463394626e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.065740264099e+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=100874405.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      104267 IEndB=      104267 NGot=   939524096 MDV=   841020424</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   841020424 LenY=   840992094</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=  14028 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">1.05398800e+00 -1.18323847e+00 1.08008668e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="23">35 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010299437 0.015729367 0.014130130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008055043 0.033453412 -0.023880900</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002301237 -0.016365836 0.010739626</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001545789 -0.011307333 0.009624923</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003829881 0.004936480 0.001054342</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.034325788 0.006075283 -0.005831127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009520190 -0.008824065 -0.004371811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004096015 -0.006898624 -0.007244827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009316758 0.002222752 0.010025047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003949568 -0.007363534 -0.008925716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026903621 0.012200944 -0.007012877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007900735 -0.004980010 0.000799865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019023252 0.009972581 -0.005794374</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013862339 -0.003255131 0.002795508</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014710530 -0.019172219 0.012067468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004920186 -0.000096658 -0.003504899</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006046988 0.005075726 -0.003430982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000945934 0.002948247 0.004824515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002107875 -0.004174468 -0.004113021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005414385 -0.002094628 0.002173198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005831470 0.002530668 -0.001385140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004833240 -0.003997729 0.002843491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000020848 -0.006615224 0.004417562</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.034325788</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.010545174</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">-604.630624228759</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.630958261559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000334032799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.630943412145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000014849414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.630961826200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018414056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.630962020893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000194692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.630962223791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000202899</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.630962233463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009672</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.630962233798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.630962233873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000074</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.630962233881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.630962233861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000020</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">-604.630962234</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.927923467217e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.096635485314e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.051986313999e+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=100874405.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      104267 IEndB=      104267 NGot=   939524096 MDV=   841020424</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   841020424 LenY=   840992094</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=  14028 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="167">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="167">O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="167">-18.769232 -14.016038 -10.003109 -9.972373 -9.960187 -9.952144 -9.940279 -9.937118 -9.936126 -9.932196 -9.926250 -9.925939 -9.924419 -9.920703 -0.963844 -0.882618 -0.806883 -0.751451 -0.748000 -0.721345 -0.702742 -0.676660 -0.617911 -0.587059 -0.572042 -0.557653 -0.521543 -0.486621 -0.460339 -0.450813 -0.436028 -0.427967 -0.408950 -0.401399 -0.386678 -0.382013 -0.381032 -0.370644 -0.353108 -0.341664 -0.337878 -0.329982 -0.318272 -0.283587 -0.273559 -0.261330 -0.248670 -0.244448 -0.227771 -0.223613 -0.207986 -0.116200 -0.073816 -0.061867 -0.054028 -0.047173 -0.015755 0.045754 0.052181 0.056695 0.074161 0.089394 0.097572 0.110455 0.115264 0.117880 0.126839 0.132562 0.145497 0.157110 0.172185 0.181139 0.191253 0.206609 0.212454 0.217431 0.232646 0.242074 0.257994 0.261988 0.274050 0.279213 0.286556 0.301597 0.312016 0.317115 0.317771 0.322415 0.329348 0.340929 0.347956 0.354388 0.354901 0.360390 0.364671 0.372781 0.378348 0.388407 0.393221 0.404168 0.410127 0.410738 0.415936 0.427017 0.436596 0.453395 0.460302 0.469195 0.477180 0.483838 0.503201 0.512559 0.528419 0.549922 0.568205 0.573459 0.590860 0.598705 0.607873 0.618027 0.635424 0.663322 0.675392 0.708552 0.724805 0.754146 0.765122 0.801564 0.822460 0.852273 0.868366 0.878745 0.891302 0.920053 0.931036 0.939840 0.974995 0.994850 1.008534 1.047851 1.087563 1.104800 1.121984 1.138662 1.172663 1.190030 1.256784 1.275926 1.401911 1.451191 1.463077 1.663558 7.948252 22.258078 22.399051 22.474328 22.509323 22.543091 22.554685 22.599410 22.624009 22.656632 22.660106 22.719742 22.766255 31.532689 41.532265</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="167">29.116914 22.045520 15.954521 15.956338 15.953773 15.955369 15.955752 15.953128 15.955392 15.954108 15.955058 15.955605 15.954621 15.955714 2.607974 1.854160 1.385310 0.936884 1.663241 1.719297 1.646483 1.468643 1.660900 1.566558 1.594925 1.463319 1.487038 1.118902 1.356650 1.362756 1.408351 1.349045 1.323404 1.285981 1.189498 1.567612 1.550970 1.408762 1.194196 1.549331 1.356959 1.489785 1.380437 0.955645 1.181210 1.074698 1.078872 1.278602 2.031291 1.059527 2.167146 1.854105 1.563638 1.473856 1.425092 1.467537 1.768427 0.352135 0.416068 0.339578 1.695259 1.806112 1.236481 1.306501 1.293452 1.214735 1.126748 1.209702 1.346040 1.242684 1.923972 1.254438 1.389711 1.290470 1.159134 1.058336 1.292304 1.366937 1.253349 1.709620 1.575221 1.353884 1.455327 1.275562 1.486621 1.544154 2.169244 1.779279 1.687791 1.478844 1.725998 1.620893 1.514727 1.697184 1.450973 1.807884 1.605484 1.657410 1.702670 2.057594 1.535059 1.904852 1.815290 2.051379 1.681149 2.090420 1.820068 1.932308 2.542689 1.930741 1.687156 1.857976 2.188261 2.707462 2.221587 2.517069 2.317196 2.656950 2.951003 1.941553 1.774601 2.631136 2.143851 2.379227 2.473000 2.230232 2.486453 2.314925 2.452646 2.669712 2.709385 2.815252 2.782499 2.847454 2.824362 2.769271 2.870448 2.850886 2.824231 2.939653 2.796098 2.736779 2.808665 2.819489 2.613765 2.683378 2.670032 2.709826 3.263586 2.928762 3.654447 5.160489 3.513531 57.405601 57.405738 57.412116 57.407287 57.401037 57.404909 57.398386 57.390504 57.387830 57.389948 57.385130 57.381762 80.068329 105.843794</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">5.927923467217D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1854.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-22T00:41:58.000+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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">Br O N C C C C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">0.019711 -0.161222 0.025907 0.522450 -0.034080 0.064752 -0.411452 -0.355836 -0.197031 -0.236790 -0.270516 -0.233579 -0.198689 -0.163015 -0.388854 0.248866 0.290867 0.250721 0.238040 0.239260 0.250865 0.245282 0.254341</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="46">-9.95214 -9.94028 -9.93712 -9.93613 -9.93220 -9.92625 -9.92594 -9.92442 -9.92070 -0.96384 -0.88262 -0.80688 -0.75145 -0.74800 -0.72134 -0.70274 -0.67666 -0.61791 -0.58706 -0.57204 -0.55765 -0.52154 -0.48662 -0.46034 -0.45081 -0.43603 -0.42797 -0.40895 -0.40140 -0.38668 -0.38201 -0.38103 -0.37064 -0.35311 -0.34166 -0.33788 -0.32998 -0.31827 -0.28359 -0.27356 -0.26133 -0.24867 -0.24445 -0.22777 -0.22361 -0.20799</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="116">-0.11620 -0.07382 -0.06187 -0.05403 -0.04717 -0.01576 0.04575 0.05218 0.05670 0.07416 0.08939 0.09757 0.11046 0.11526 0.11788 0.12684 0.13256 0.14550 0.15711 0.17218 0.18114 0.19125 0.20661 0.21245 0.21743 0.23265 0.24207 0.25799 0.26199 0.27405 0.27921 0.28656 0.30160 0.31202 0.31711 0.31777 0.32241 0.32935 0.34093 0.34796 0.35439 0.35490 0.36039 0.36467 0.37278 0.37835 0.38841 0.39322 0.40417 0.41013 0.41074 0.41594 0.42702 0.43660 0.45339 0.46030 0.46920 0.47718 0.48384 0.50320 0.51256 0.52842 0.54992 0.56820 0.57346 0.59086 0.59871 0.60787 0.61803 0.63542 0.66332 0.67539 0.70855 0.72481 0.75415 0.76512 0.80156 0.82246 0.85227 0.86837 0.87875 0.89130 0.92005 0.93104 0.93984 0.97500 0.99485 1.00853 1.04785 1.08756 1.10480 1.12198 1.13866 1.17266 1.19003 1.25678 1.27593 1.40191 1.45119 1.46308 1.66356 7.94825 22.25808 22.39905 22.47433 22.50932 22.54309 22.55468 22.59941 22.62401 22.65663 22.66011 22.71974 22.76626 31.53269 41.53226</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="167">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="167">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="167">-18.76923 -14.01604 -10.00311 -9.97237 -9.96019 -9.95214 -9.94028 -9.93712 -9.93613 -9.93220 -9.92625 -9.92594 -9.92442 -9.92070 -0.96384 -0.88262 -0.80688 -0.75145 -0.74800 -0.72134 -0.70274 -0.67666 -0.61791 -0.58706 -0.57204 -0.55765 -0.52154 -0.48662 -0.46034 -0.45081 -0.43603 -0.42797 -0.40895 -0.40140 -0.38668 -0.38201 -0.38103 -0.37064 -0.35311 -0.34166 -0.33788 -0.32998 -0.31827 -0.28359 -0.27356 -0.26133 -0.24867 -0.24445 -0.22777 -0.22361 -0.20799 -0.11620 -0.07382 -0.06187 -0.05403 -0.04717 -0.01576 0.04575 0.05218 0.05670 0.07416 0.08939 0.09757 0.11046 0.11526 0.11788 0.12684 0.13256 0.14550 0.15711 0.17218 0.18114 0.19125 0.20661 0.21245 0.21743 0.23265 0.24207 0.25799 0.26199 0.27405 0.27921 0.28656 0.30160 0.31202 0.31711 0.31777 0.32241 0.32935 0.34093 0.34796 0.35439 0.35490 0.36039 0.36467 0.37278 0.37835 0.38841 0.39322 0.40417 0.41013 0.41074 0.41594 0.42702 0.43660 0.45339 0.46030 0.46920 0.47718 0.48384 0.50320 0.51256 0.52842 0.54992 0.56820 0.57346 0.59086 0.59871 0.60787 0.61803 0.63542 0.66332 0.67539 0.70855 0.72481 0.75415 0.76512 0.80156 0.82246 0.85227 0.86837 0.87875 0.89130 0.92005 0.93104 0.93984 0.97500 0.99485 1.00853 1.04785 1.08756 1.10480 1.12198 1.13866 1.17266 1.19003 1.25678 1.27593 1.40191 1.45119 1.46308 1.66356 7.94825 22.25808 22.39905 22.47433 22.50932 22.54309 22.55468 22.59941 22.62401 22.65663 22.66011 22.71974 22.76626 31.53269 41.53226</array>
                        <matrix cols="167"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
                                rows="167">-0.00002 0.00012 -0.00024 0.00036 -0.00012 -0.00004 -0.00011 -0.00019 -0.00008 -0.00011 -0.00018 -0.00008 -0.00021 -0.00013 0.00406 0.00942 0.19627 0.45225 0.10254 -0.07352 -0.02401 0.28885 0.04102 0.01717 0.04849 -0.10688 -0.06417 0.07535 0.04613 0.04817 -0.02359 -0.03758 -0.02871 0.04414 -0.08564 0.01795 0.04284 -0.01794 0.01327 -0.01083 0.02153 -0.00597 0.02990 0.00251 0.00635 -0.00130 0.00642 0.00154 0.00191 -0.00074 -0.00898 -0.00145 -0.00185 -0.05043 -0.09497 -0.16264 -0.02072 -0.03309 0.01290 -0.00660 0.00707 -0.01089 0.00962 0.03580 0.00967 -0.00394 -0.04016 -0.00847 -0.00255 -0.01259 -0.04220 0.06980 -0.00716 -0.03026 0.05171 -0.06015 0.08698 0.05702 -0.03242 0.02372 -0.01153 -0.03484 0.02462 -0.05732 0.05771 -0.02904 0.02461 -0.06128 -0.03773 0.00464 -0.06553 0.03944 -0.05043 0.00568 0.04893 0.02433 0.01188 -0.00253 -0.04696 -0.00776 -0.09558 0.05249 0.03007 0.01152 0.01342 0.00099 -0.01487 0.00003 0.00822 0.00726 -0.00501 0.01297 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                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="167">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="167">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  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="167">1.21447 0.78901 1.26240 1.23750 1.16227 0.44409 0.44782 0.37189 0.02055 0.02015 0.02065 1.13256 0.85911 0.97812 0.87766 1.35285 0.97456 1.02871 0.43874 0.30512 0.24906 1.15979 0.83024 0.89097 0.76369 1.11360 0.94155 0.85906 0.19719 0.11177 0.13164 1.17433 0.81385 0.75499 0.42367 0.88985 0.82277 0.89651 -0.03305 0.12235 -0.32660 1.17462 0.81365 0.79040 0.41834 0.93253 0.72450 0.80993 0.07742 0.14940 0.09884 1.17441 0.81390 0.76657 0.42204 0.91664 0.83671 0.81695 0.02861 0.06058 0.12243 1.17453 0.81380 0.74329 0.75372 0.87233 0.80215 0.84133 0.12116 0.19419 0.03535 1.17441 0.81400 0.75741 0.55126 0.88707 0.78392 0.93046 0.06612 0.19252 0.19421 1.17439 0.81407 0.75663 0.51683 0.87646 0.80065 0.93735 0.00413 0.16352 0.15787 1.17440 0.81416 0.75491 0.52387 0.89634 0.79817 0.91543 0.08081 0.22117 0.05114 1.17439 0.81404 0.75804 0.52809 0.90413 0.87847 0.82586 -0.01898 0.19964 0.18330 1.17444 0.81414 0.75891 0.53008 0.90912 0.78420 0.90401 0.16154 0.19540 -0.01099 1.17444 0.81414 0.75909 0.52699 0.93625 0.85504 0.80619 0.12002 0.08770 0.11646 1.17443 0.81414 0.75990 0.51559 0.92869 0.85495 0.81750 0.09187 0.05003 0.15127 1.17443 0.81414 0.77096 0.49953 0.87360 0.88787 0.81927 0.13641 0.18649 0.19699 0.51217 0.22439 0.50890 0.21587 0.51203 0.23644 0.51467 0.24843 0.51453 0.24787 0.51410 0.24060 0.51288 0.25161 0.51561 0.23815</matrix>
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               </property>
               <property>
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">Br O N C C C C C C C C C C C C H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">0.009196 -0.196504 0.000504 0.461322 0.010366 0.041170 -0.351862 -0.351394 -0.201897 -0.230411 -0.246992 -0.220849 -0.196328 -0.158381 -0.359690 0.263440 0.275231 0.251530 0.236895 0.237602 0.245299 0.235516 0.246239</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">5.31438962e-01 -6.81109648e-01 4.78340480e-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">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.3508 -1.7312 1.2158</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5100</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-67.7705 -97.0385 -97.0006</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.9626 3.3399 1.9594</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">19.4994 -9.7687 -9.7307 4.9626 3.3399 1.9594</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">32.6461 -6.7329 -38.1296 12.7086 -22.2116 -0.2337 -6.9714 -19.5306 -10.5108 -14.9798</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2725.0505 -571.5697 -1043.9936 56.0034 -17.0064 -60.0994 -45.9710 -29.0482 -0.8768 -608.3056 -666.7189 -262.1057 -42.1866 4.4210 -10.9668</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">-604.6309622</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">2.933E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.376E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">14.4973142,-7.2627695,-7.2345447,3.6895676,2.4831429,1.4568011</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H8Br1N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.531439 -0.6811096 0.4783405</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="-0.61083228"
                        y3="1.25091618"
                        z3="2.09105348">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000012001 0.000036304 0.000013450</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000004690 0.000020170 -0.000104885</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000024631 -0.000153906 0.000067018</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000100637 0.000043084 0.000052399</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000042519 -0.000052812 0.000180840</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000026190 0.000175153 -0.000158568</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000050040 0.000003245 0.000016581</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000102323 -0.000064208 -0.000036806</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000058325 -0.000036397 -0.000028954</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000054641 0.000014753 -0.000027296</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000061505 -0.000068305 0.000021154</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000020754 0.000033885 0.000018949</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000018673 -0.000025449 0.000016296</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000010365 0.000026248 -0.000013949</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000037060 0.000015742 -0.000046668</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000016831 0.000006293 0.000008174</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000036572 0.000005493 -0.000011619</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000029163 0.000014210 0.000006603</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000011103 0.000000966 0.000013012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000000083 -0.000000136 0.000001782</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000005907 -0.000001815 -0.000002270</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000003591 -0.000005899 -0.000003239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000001671 0.000013382 0.000017997</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.26147133"
                        y3="1.17363013"
                        z3="-2.14956565"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.3704445"
                        y3="-0.99919752"
                        z3="0.46674308"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.15275946"
                        y3="0.04602155"
                        z3="-0.56022865"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.18626062"
                        y3="0.50685815"
                        z3="-1.07522421"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.44614997"
                        y3="0.09144434"
                        z3="-0.35841133"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.63455109"
                        y3="0.2263052"
                        z3="0.75915917"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.01677206"
                        y3="-0.57786296"
                        z3="-1.5017909"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.90850037"
                        y3="-0.23312774"
                        z3="1.1499445"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.28781732"
                        y3="-1.05449938"
                        z3="-1.12585181"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.65178777"
                        y3="0.79440994"
                        z3="-0.60876442"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.73042359"
                        y3="-0.89069602"
                        z3="0.20644474"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.82899357"
                        y3="0.36554991"
                        z3="0.0387382"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.76396726"
                        y3="-0.75818069"
                        z3="0.89592574"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.51913092"
                        y3="-1.41071917"
                        z3="1.07026066"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.66157538"
                        y3="-0.68357259"
                        z3="-2.53219232"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.63813138"
                        y3="1.64493097"
                        z3="-1.29632018"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.25965781"
                        y3="-0.06981718"
                        z3="2.17278287"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.92849154"
                        y3="-1.54563129"
                        z3="-1.86520909"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.7163001"
                        y3="-1.25509639"
                        z3="0.51421156"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.77583926"
                        y3="0.89171914"
                        z3="-0.12040939"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.65351299"
                        y3="-1.12613575"
                        z3="1.4170339"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.4322914"
                        y3="-2.29164886"
                        z3="1.71617005"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.03849999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H8BrNO/c13-10-6-2-1-5-9(10)12(15)11-7-3-4-8-14-11/h1-8H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,13,14,8,9,11,15,4,7,6,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:23BrO1N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2s4;s3s5;s1s4;s4;s7;s8;s6;s9s10;s11;s13;s3s14;s8;s11;s9;s10;s12;s13;s14;s15;/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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000144752</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">22-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">63</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H8BrNO)]</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="-0.61083"
                        y3="1.25092"
                        z3="2.09105"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.26147"
                        y3="1.17363"
                        z3="-2.14957"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.37045"
                        y3="-0.9992"
                        z3="0.46674"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.15276"
                        y3="0.04602"
                        z3="-0.56023"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.18626"
                        y3="0.50686"
                        z3="-1.07522"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.44615"
                        y3="0.09144"
                        z3="-0.35841"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.63455"
                        y3="0.22631"
                        z3="0.75916"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.01677"
                        y3="-0.57786"
                        z3="-1.50179"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.9085"
                        y3="-0.23313"
                        z3="1.14994"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.28782"
                        y3="-1.0545"
                        z3="-1.12585"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.65179"
                        y3="0.79441"
                        z3="-0.60876"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.73042"
                        y3="-0.8907"
                        z3="0.20645"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.82899"
                        y3="0.36555"
                        z3="0.03874"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.76397"
                        y3="-0.75818"
                        z3="0.89593"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.51913"
                        y3="-1.41072"
                        z3="1.07026"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.66158"
                        y3="-0.68357"
                        z3="-2.53219"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.63813"
                        y3="1.64493"
                        z3="-1.29632"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.25966"
                        y3="-0.06982"
                        z3="2.17278"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.92849"
                        y3="-1.54563"
                        z3="-1.86521"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.7163"
                        y3="-1.2551"
                        z3="0.51421"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.77584"
                        y3="0.89172"
                        z3="-0.12041"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.65351"
                        y3="-1.12614"
                        z3="1.41703"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.43229"
                        y3="-2.29165"
                        z3="1.71617"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
               </bondArray>
               <formula concise="C 12 H 8 Br 1 N 1 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.03849999999983</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/C12H8BrNO/c13-10-6-2-1-5-9(10)12(15)11-7-3-4-8-14-11/h1-8H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,13,14,8,9,11,15,4,7,6,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:23BrO1N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2s4;s3s5;s1s4;s4;s7;s8;s6;s9s10;s11;s13;s3s14;s8;s11;s9;s10;s12;s13;s14;s15;/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-3039.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=000144752-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=3GB</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">000144752</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">79 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">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 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="23">3 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000215 0.000061 0.018534 0.007970</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">-1.149858e-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">847.2258501401</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">167</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">387</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">167</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">51</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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="-0.610832"
                                 y3="1.250916"
                                 z3="2.091053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.261471"
                                 y3="1.17363"
                                 z3="-2.149566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.370445"
                                 y3="-0.999198"
                                 z3="0.466743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.152759"
                                 y3="0.046022"
                                 z3="-0.560229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.186261"
                                 y3="0.506858"
                                 z3="-1.075224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.44615"
                                 y3="0.091444"
                                 z3="-0.358411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.634551"
                                 y3="0.226305"
                                 z3="0.759159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.016772"
                                 y3="-0.577863"
                                 z3="-1.501791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.9085"
                                 y3="-0.233128"
                                 z3="1.149945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.287817"
                                 y3="-1.054499"
                                 z3="-1.125852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.651788"
                                 y3="0.79441"
                                 z3="-0.608764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.730424"
                                 y3="-0.890696"
                                 z3="0.206445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.828994"
                                 y3="0.36555"
                                 z3="0.038738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.763967"
                                 y3="-0.758181"
                                 z3="0.895926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.519131"
                                 y3="-1.410719"
                                 z3="1.070261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.661575"
                                 y3="-0.683573"
                                 z3="-2.532192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.638131"
                                 y3="1.644931"
                                 z3="-1.29632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.259658"
                                 y3="-0.069817"
                                 z3="2.172783">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.928492"
                                 y3="-1.545631"
                                 z3="-1.865209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.7163"
                                 y3="-1.255096"
                                 z3="0.514212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.775839"
                                 y3="0.891719"
                                 z3="-0.120409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.653513"
                                 y3="-1.126136"
                                 z3="1.417034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.432291"
                                 y3="-2.291649"
                                 z3="1.71617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 8 Br 1 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.03849999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H8BrNO/c13-10-6-2-1-5-9(10)12(15)11-7-3-4-8-14-11/h1-8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,13,14,8,9,11,15,4,7,6,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:23BrO1N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2s4;s3s5;s1s4;s4;s7;s8;s6;s9s10;s11;s13;s3s14;s8;s11;s9;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 4.330096 0.000000 3.409817 3.577161 0.000000 2.962221 2.407808 2.917827 0.000000 3.348774 1.266670 2.459300 1.506839 0.000000 3.402268 2.404751 1.369712 2.607129 1.507883 0.000000 1.967681 3.599028 3.258430 1.416125 2.599813 3.279919 0.000000 4.269617 2.945799 3.940290 1.422072 2.492375 3.707711 2.429953 0.000000 2.892637 4.786905 4.400341 2.466829 3.882847 4.619898 1.409517 2.818816 0.000000 4.778040 4.313930 4.923294 2.467701 3.809149 4.930780 2.815495 1.408569 2.449037 0.000000 4.259354 2.869058 2.452669 3.877759 2.525687 1.417886 4.535048 4.947331 5.921629 6.242175 0.000000 4.227305 5.074195 5.108659 2.847734 4.351581 5.299111 2.438415 2.439782 1.413558 1.413417 6.651073 0.000000 4.970707 4.262498 2.844326 5.027795 3.811874 2.431215 5.512596 6.118516 6.854708 7.349953 1.410317 7.664925 0.000000 4.960208 5.027364 2.443611 5.190503 4.276182 2.769025 5.489254 6.260871 6.697912 7.341870 2.431373 7.527207 1.414840 0.000000 4.233555 4.705653 1.361273 4.273566 3.704388 2.334285 4.475456 5.280485 5.554480 6.218557 2.774764 6.330366 2.436168 1.416268 0.000000 5.120615 2.700687 4.276257 2.163294 2.637116 3.870908 3.414908 1.095019 3.913548 2.181752 4.948647 3.438483 6.152779 6.418260 5.566391 0.000000 4.710128 2.568787 3.421526 4.179616 2.712150 2.171132 4.949071 5.162476 6.346372 6.514050 1.093758 7.017564 2.199398 3.442150 3.866764 5.043489 0.000000 2.960962 5.712023 5.021173 3.452795 4.770373 5.345800 2.174165 3.912208 1.093700 3.442584 6.590075 2.182189 7.415705 7.171856 6.033902 5.006731 7.054003 0.000000 5.871929 5.003102 5.815094 3.455579 4.665617 5.816978 3.910144 2.173320 3.442993 1.094680 7.096093 2.181724 8.213173 8.210839 7.085692 2.515338 7.322831 4.350948 0.000000 5.061758 6.145944 6.092307 3.942861 5.446641 6.367922 3.428079 3.436621 2.171800 2.184173 7.729830 1.095198 8.710604 8.503385 7.258434 4.351846 8.110230 2.505504 2.523231 0.000000 5.834022 4.957466 3.939165 6.004741 4.703617 3.432771 6.504577 7.085722 7.869444 8.355910 2.181640 8.697146 1.094850 2.186091 3.436808 7.052556 2.553408 8.411450 9.205997 9.752552 0.000000 5.815325 6.107339 3.420190 6.244703 5.369763 3.862885 6.465419 7.301565 7.619241 8.338832 3.435005 8.474158 2.191953 1.094640 2.181015 7.461406 4.370683 8.019055 9.197821 9.414091 2.539770 0.000000 4.685179 5.627125 2.087825 4.847606 4.546226 3.309908 4.878029 5.752086 5.751710 6.505941 3.870046 6.497768 3.438788 2.190362 1.095800 6.115082 4.961263 6.127260 7.337737 7.322670 4.358792 2.526209 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H8BrNO</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="-0.480619"
                                 y3="1.937106"
                                 z3="-0.519829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.336697"
                                 y3="-2.14846"
                                 z3="-1.698761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.424248"
                                 y3="-0.323679"
                                 z3="1.179344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-1.085012"
                                 y3="-0.942246"
                                 z3="-0.17517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.258448"
                                 y3="-1.321497"
                                 z3="-0.742486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.516537"
                                 y3="-0.786138"
                                 z3="-0.106629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.545765"
                                 y3="0.37968"
                                 z3="0.038434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.975783"
                                 y3="-2.010499"
                                 z3="0.120892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.82569"
                                 y3="0.6396"
                                 z3="0.568504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.253413"
                                 y3="-1.769946"
                                 z3="0.662983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.735924"
                                 y3="-0.837924"
                                 z3="-0.828302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.675241"
                                 y3="-0.441387"
                                 z3="0.896948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.910168"
                                 y3="-0.371121"
                                 z3="-0.202011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.828136"
                                 y3="0.111797"
                                 z3="1.12533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.569862"
                                 y3="0.106898"
                                 z3="1.775359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.636143"
                                 y3="-3.031983"
                                 z3="-0.079811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="2.73468"
                                 y3="-1.239213"
                                 z3="-1.845785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.159966"
                                 y3="1.671019"
                                 z3="0.712076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.915144"
                                 y3="-2.609881"
                                 z3="0.897384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-4.665893"
                                 y3="-0.237789"
                                 z3="1.317205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.867639"
                                 y3="-0.383794"
                                 z3="-0.732845">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.714757"
                                 y3="0.481771"
                                 z3="1.64998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.469381"
                                 y3="0.461292"
                                 z3="2.807389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a15" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a18" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a22" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 8 Br 1 N 1 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">254.03849999999983</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H8BrNO/c13-10-6-2-1-5-9(10)12(15)11-7-3-4-8-14-11/h1-8H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,13,14,8,9,11,15,4,7,6,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:23BrO1N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2s4;s3s5;s1s4;s4;s7;s8;s6;s9s10;s11;s13;s3s14;s8;s11;s9;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6952600 0.3656627 0.2929033</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= 5565 NPrTT= 28527 LenC2= 5171 LenP2D= 17829.</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= 167 RedAO= T EigKep= 8.55D-04 NBF= 167</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 167 1.00D-06 EigRej= -1.00D+00 NBFU= 167</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= 166 166 166 167 167 MxSgAt= 23 MxSgA2= 23.</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">-604.431667376552</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.375656293956</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.056011082596</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.546589565546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.170933271590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.598268204602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.051678639056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.628347054558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030078849956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.630615091774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002268037217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.630917551792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000302460018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.630948547669</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030995876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.630955511228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006963559</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.630955684108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000172881</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.630955716512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.630955725338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.630955725865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.630955725946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.630955725960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-604.630955725965</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-604.630955726</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.927923250236e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.096635516861e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.051986385972e+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=100874677.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      104539 IEndB=      104539 NGot=   402653184 MDV=   304149240</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   304149240 LenY=   304120910</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=  14028 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=    23.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     24 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=11111111111111111111111</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= 402652783 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=100777225.</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= 14028 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">70 vectors produced by pass 0 Test12= 8.22D-15 1.39D-09 XBig12= 4.16D+02 9.93D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 70 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 1 Test12= 8.22D-15 1.39D-09 XBig12= 8.37D+01 1.78D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 2 Test12= 8.22D-15 1.39D-09 XBig12= 5.13D-01 1.07D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 3 Test12= 8.22D-15 1.39D-09 XBig12= 3.28D-04 1.68D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 4 Test12= 8.22D-15 1.39D-09 XBig12= 9.74D-08 2.76D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 8.22D-15 1.39D-09 XBig12= 1.47D-11 5.68D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 8.22D-15 1.39D-09 XBig12= 2.47D-15 4.93D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 348 with 72 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 150.27 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">202.446 20.660 138.007 -17.046 12.298 110.349</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">359.089 46.370 283.998 -48.884 53.214 235.912</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">PT1099.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-22T00:46:42.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <array dataType="xsd:double" dictRef="g:alphavirt" size="116">-0.11620 -0.07382 -0.06187 -0.05402 -0.04717 -0.01575 0.04581 0.05221 0.05674 0.07417 0.08940 0.09758 0.11045 0.11527 0.11788 0.12684 0.13257 0.14550 0.15712 0.17219 0.18114 0.19125 0.20661 0.21246 0.21745 0.23265 0.24207 0.25800 0.26199 0.27404 0.27921 0.28658 0.30158 0.31201 0.31714 0.31778 0.32242 0.32936 0.34094 0.34796 0.35440 0.35491 0.36041 0.36468 0.37280 0.37835 0.38841 0.39324 0.40418 0.41011 0.41073 0.41594 0.42703 0.43659 0.45340 0.46027 0.46916 0.47718 0.48384 0.50317 0.51259 0.52839 0.54993 0.56821 0.57347 0.59088 0.59873 0.60788 0.61802 0.63542 0.66333 0.67541 0.70853 0.72480 0.75411 0.76514 0.80156 0.82245 0.85227 0.86838 0.87875 0.89132 0.92006 0.93103 0.93986 0.97498 0.99486 1.00853 1.04787 1.08755 1.10480 1.12200 1.13866 1.17267 1.19003 1.25679 1.27593 1.40190 1.45119 1.46309 1.66356 7.94822 22.25808 22.39905 22.47433 22.50932 22.54309 22.55468 22.59941 22.62401 22.65663 22.66011 22.71974 22.76625 31.53269 41.53227</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="23">Br O N C C C C C C C C C C C C H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="23">0.009231 -0.196509 0.000468 0.461247 0.010392 0.041242 -0.351936 -0.351346 -0.201856 -0.230366 -0.247083 -0.220886 -0.196342 -0.158362 -0.359664 0.263433 0.275273 0.251516 0.236879 0.237620 0.245296 0.235498 0.246258</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">Br O N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">0.009231 -0.196509 0.000468 0.461247 0.010392 0.041242 -0.351936 -0.087913 0.049660 0.006513 0.028190 0.016733 0.048954 0.077136 -0.113407</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">5.20463878e-01 2.42492770e-01 8.03411819e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.02446202e+02 2.06602575e+01 1.38007024e+02 -1.70457359e+01 1.22979097e+01 1.10348588e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-8.2858 -4.0925 -1.7318 -0.0008 -0.0006 0.0003 32.2009 46.5660 70.0375</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="63">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="63">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="63">32.1981 46.5401 70.0353 102.9761 128.5371 157.0734 220.1873 240.9126 275.0255 331.1143 369.0188 402.4707 432.3974 441.2785 473.6389 574.0699 608.8395 630.5074 658.9882 691.3424 727.1778 741.4778 747.6503 770.2481 820.1541 872.8255 912.1791 921.7826 955.9585 964.0439 970.3487 989.9145 1006.5808 1010.6603 1034.3943 1045.3632 1086.4750 1118.1607 1161.6172 1170.2610 1174.7551 1254.5734 1281.0333 1294.3177 1326.2615 1365.3037 1411.0171 1416.7502 1444.0033 1452.4333 1551.3699 1562.2536 1566.8331 1577.9087 1595.9335 3133.5414 3138.3693 3146.7008 3150.0855 3164.1143 3165.3736 3175.7483 3177.2667</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="63">7.7075 5.3696 5.1819 7.5841 6.3169 6.4266 5.6188 7.2708 6.2118 7.6088 5.9401 3.5424 3.9346 4.2231 4.5066 5.1420 7.4342 6.4864 6.0164 4.6599 5.5962 2.5117 1.6259 1.5751 2.7376 1.4377 1.3664 5.0287 1.4264 6.7488 1.4670 1.3463 6.6160 1.3916 2.4530 2.0743 1.6082 1.7351 1.1967 2.1646 1.0880 1.5855 1.6116 3.1501 6.3937 8.6419 1.9775 2.1714 2.1782 2.5085 7.9684 6.1070 6.1801 6.8272 6.8649 1.0881 1.0857 1.0903 1.0905 1.0952 1.0953 1.1004 1.1005</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="63">0.0047 0.0069 0.0150 0.0474 0.0615 0.0934 0.1605 0.2486 0.2768 0.4915 0.4766 0.3381 0.4334 0.4845 0.5957 0.9984 1.6236 1.5193 1.5394 1.3122 1.7435 0.8136 0.5355 0.5506 1.0849 0.6453 0.6699 2.5174 0.7680 3.6955 0.8139 0.7773 3.9495 0.8375 1.5464 1.3356 1.1185 1.2782 0.9514 1.7466 0.8847 1.4704 1.5582 3.1092 6.6261 9.4911 2.3196 2.5678 2.6759 3.1179 11.2993 8.7818 8.9390 10.0151 10.3018 6.2947 6.3004 6.3610 6.3753 6.4603 6.4658 6.5388 6.5458</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="63">5.0202 1.2877 1.5566 2.9276 1.5289 0.7681 3.5901 0.9262 1.9121 3.4508 7.4240 4.2669 2.5192 1.3383 12.7703 3.7885 8.6375 16.7422 36.8508 7.2504 3.6125 32.0320 53.9615 48.3232 23.0196 1.0113 2.3795 43.6924 1.7807 9.3118 0.7454 0.5126 53.5924 3.8459 2.2236 2.3926 9.6766 2.2013 0.2292 6.3361 1.5388 14.6723 13.5526 178.2117 19.2731 2.2087 8.5622 57.4666 5.1994 10.5642 113.4316 4.3700 27.0934 30.3326 33.1483 7.0636 1.1896 12.1376 5.1471 10.5995 15.9422 20.5747 14.1875</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="23">35 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1</array>
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            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
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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">
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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>
                     <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="a1.45" size="3">-0.000000840 0.000020591 0.000019044</array>
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                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.261471"
                        y3="1.17363"
                        z3="-2.149566"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.370445"
                        y3="-0.999198"
                        z3="0.466743"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-1.152759"
                        y3="0.046022"
                        z3="-0.560229"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.186261"
                        y3="0.506858"
                        z3="-1.075224"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.44615"
                        y3="0.091444"
                        z3="-0.358411"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.634551"
                        y3="0.226305"
                        z3="0.759159"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.016772"
                        y3="-0.577863"
                        z3="-1.501791"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.9085"
                        y3="-0.233128"
                        z3="1.149945"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.287817"
                        y3="-1.054499"
                        z3="-1.125852"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.651788"
                        y3="0.79441"
                        z3="-0.608764"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.730424"
                        y3="-0.890696"
                        z3="0.206445"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.828994"
                        y3="0.36555"
                        z3="0.038738"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.763967"
                        y3="-0.758181"
                        z3="0.895926"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.519131"
                        y3="-1.410719"
                        z3="1.070261"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-1.661575"
                        y3="-0.683573"
                        z3="-2.532192"/>
                  <atom elementType="H"
                        id="a17"
                        x3="2.638131"
                        y3="1.644931"
                        z3="-1.29632"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.259658"
                        y3="-0.069817"
                        z3="2.172783"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-3.928492"
                        y3="-1.545631"
                        z3="-1.865209"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-4.7163"
                        y3="-1.255096"
                        z3="0.514212"/>
                  <atom elementType="H"
                        id="a21"
                        x3="4.775839"
                        y3="0.891719"
                        z3="-0.120409"/>
                  <atom elementType="H"
                        id="a22"
                        x3="4.653513"
                        y3="-1.126136"
                        z3="1.417034"/>
                  <atom elementType="H"
                        id="a23"
                        x3="2.432291"
                        y3="-2.291649"
                        z3="1.71617"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a15" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a18" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a22" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">254.03849999999983</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H8BrNO/c13-10-6-2-1-5-9(10)12(15)11-7-3-4-8-14-11/h1-8H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:10,12,13,14,8,9,11,15,4,7,6,5,1,3,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.2,15.1/rA:23BrO1N2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;s2s4;s3s5;s1s4;s4;s7;s8;s6;s9s10;s11;s13;s3s14;s8;s11;s9;s10;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
