<?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-KIMIK2024</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000238708</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="-0.43927"
                        y3="-0.22296"
                        z3="-2.8587"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="-0.43912"
                        y3="-0.21275"
                        z3="2.85934"/>
                  <atom elementType="Br"
                        id="a3"
                        x3="3.50685"
                        y3="-3.54328"
                        z3="0.00514"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.3766"
                        y3="2.87688"
                        z3="-0.00495"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.11599"
                        y3="1.58742"
                        z3="-0.00135"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-5.46764"
                        y3="0.35507"
                        z3="-1.08387"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-5.46777"
                        y3="0.35735"
                        z3="1.08269"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.91382"
                        y3="1.78329"
                        z3="-0.00247"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-4.91623"
                        y3="0.29418"
                        z3="-0.00049"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.66025"
                        y3="-0.19107"
                        z3="0.00027"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.81118"
                        y3="-0.35863"
                        z3="0.00054"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.63895"
                        y3="0.77163"
                        z3="-0.00106"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.37186"
                        y3="-0.11245"
                        z3="-1.21008"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.3718"
                        y3="-0.10814"
                        z3="1.21038"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.36502"
                        y3="-1.64898"
                        z3="0.00237"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.02782"
                        y3="0.58973"
                        z3="-0.0008"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.43695"
                        y3="0.12586"
                        z3="-0.00023"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.75865"
                        y3="0.04645"
                        z3="-1.22407"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.75861"
                        y3="0.0507"
                        z3="1.22387"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.75578"
                        y3="-1.79719"
                        z3="0.00263"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.60465"
                        y3="-0.68849"
                        z3="0.00109"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.21677"
                        y3="1.78486"
                        z3="-0.0025"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.70933"
                        y3="-2.52588"
                        z3="0.00357"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.32148"
                        y3="0.10986"
                        z3="-2.16788"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.32143"
                        y3="0.11719"
                        z3="2.16747"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.69857"
                        y3="-0.79735"
                        z3="0.00137"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
               </bondArray>
               <formula concise="C12H5Br3N2O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">475.85139999999984</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/C12H5Br3N2O4/c13-7-1-6(2-8(3-7)16(18)19)12-10(14)4-9(17(20)21)5-11(12)15/h1-5H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,21,18,19,11,20,16,17,13,14,10,3,1,2,8,9,4,5,6,7/E:(4,5)(10,11)(14,15)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1,20.1,21.1/rA:26BrBrBrO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s4s5;s6s7;;s10;s11;s1s10;s2s10;s11;s8s12;s9;s13s17;s14s17;s3s15;s16s20;s12;s15;s18;s19;s21;/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-17665.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=000238708.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000238708</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">79 79 79 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">78.9183361 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">3 3 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="27">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 2 3 4 5 6 7 8 9 10 10 10 11 11 12 12 13 14 15 15 16 17 17 18 19 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">13 14 20 8 8 9 9 16 17 11 13 14 12 15 16 22 18 19 20 23 21 18 19 24 25 21 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.8973 1.8973 1.9008 1.2184 1.218 1.2172 1.2172 1.4865 1.4888 1.4809 1.4062 1.4062 1.401 1.4042 1.4007 1.0977 1.3959 1.3959 1.3986 1.0949 1.4024 1.4015 1.4015 1.1007 1.1007 1.3963 1.0993</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="42">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">4 4 5 6 6 7 11 11 13 10 10 12 11 11 16 1 1 10 2 2 10 11 11 20 8 8 12 9 9 18 13 13 17 14 14 17 3 3 15 16 16 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">5 16 16 7 17 17 13 14 14 12 15 15 16 22 22 10 18 18 10 19 19 20 23 23 12 21 21 18 19 19 17 24 24 17 25 25 15 21 21 20 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">125.4164 117.2505 117.3331 125.7489 117.1255 117.1256 120.6149 120.6144 118.7707 119.7215 119.7262 120.5523 118.7563 121.1619 120.0818 119.7282 119.0929 121.1789 119.7283 119.0934 121.1783 119.3126 119.9833 120.7041 119.1255 119.1248 121.7497 119.1518 119.1517 121.6965 118.5876 121.5425 119.8698 118.588 121.5425 119.8695 119.3576 119.2861 121.3563 118.2728 119.971 121.7562</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="60">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">4 4 5 5 6 6 7 7 13 13 14 14 11 11 14 14 11 11 13 13 10 10 15 15 10 10 12 12 11 11 22 22 1 1 10 10 2 2 10 10 11 11 23 23 8 8 12 12 9 9 19 19 9 9 18 18 3 3 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="60">16 16 16 16 17 17 17 17 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="60">12 21 12 21 18 19 18 19 12 15 12 15 1 18 1 18 2 19 2 19 16 22 16 22 20 23 20 23 8 21 8 21 17 24 17 24 17 25 17 25 3 21 3 21 20 26 20 26 13 24 13 24 14 25 14 25 16 26 16 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="60">-0.0504 179.9543 179.9556 -0.0397 -0.0063 -179.9971 179.9181 -0.0727 90.0318 -89.9667 -89.9919 90.0096 0.0358 -179.9521 -179.941 0.0712 -0.0344 179.9571 179.9423 -0.0661 -179.9989 0.0016 -0.0005 -180.0 -179.9988 0.0011 0.0027 -179.9974 -179.9986 -0.0035 0.0009 179.996 179.9526 -0.0605 -0.0595 179.9274 -179.9588 0.0469 0.0496 -179.9448 179.9989 -0.0011 -0.001 179.999 -179.9998 0.0023 0.005 -179.9929 -179.9479 0.065 0.0426 -179.9445 179.9527 -0.0528 -0.0378 179.9567 179.9973 -0.0048 -0.0027 179.9952</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">139</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</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">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 8911 NPrTT= 45261 LenC2= 7793 LenP2D= 25715.</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= 223 RedAO= T EigKep= 4.19D-04 NBF= 223</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223</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 9 out of a maximum of 139</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="72">0.00517 0.00548 0.01018 0.01604 0.01626 0.01710 0.01741 0.02022 0.02055 0.02062 0.02066 0.02074 0.02074 0.02078 0.02095 0.02097 0.02098 0.02110 0.02111 0.02113 0.02123 0.09285 0.09687 0.14029 0.15792 0.16000 0.16000 0.16000 0.16016 0.18239 0.18382 0.18395 0.22547 0.23506 0.23508 0.23536 0.23633 0.24967 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25005 0.25037 0.25085 0.25236 0.33435 0.33603 0.33717 0.33743 0.33894 0.34050 0.34251 0.35227 0.41363 0.41759 0.41856 0.41958 0.43551 0.44912 0.45047 0.45289 0.45505 0.45629 0.45848 0.46182 0.56180 0.96164 0.96533 0.96654</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.17236570D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00022425 0.00000005</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000185 0.00000185</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="129">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="129">3.68832 3.68832 3.68960 2.43559 2.43505 2.43379 2.43380 2.81711 2.81922 2.83228 2.69181 2.69181 2.66892 2.67959 2.66095 2.06540 2.65862 2.65861 2.66642 2.06695 2.66526 2.66007 2.66007 2.06361 2.06361 2.65782 2.06441 2.17248 2.05440 2.05630 2.17699 2.05310 2.05310 2.12286 2.12285 2.03747 2.09540 2.09223 2.09556 2.06819 2.12755 2.08744 2.09185 2.05270 2.13863 2.09184 2.05271 2.13864 2.08671 2.09575 2.10073 2.07222 2.06585 2.14512 2.07125 2.07123 2.14070 2.05547 2.13467 2.09304 2.05546 2.13467 2.09305 2.07991 2.08008 2.12320 2.04760 2.09310 2.14248 0.00046 -3.14114 3.14107 -0.00053 0.00058 -3.14135 3.14135 -0.00058 1.56770 -1.57391 -1.56807 1.57351 0.00659 -3.13452 -3.14055 0.00151 -0.00658 3.13453 3.14057 -0.00151 3.14158 0.00001 0.00001 -3.14156 -3.14157 0.00001 0.00001 3.14158 3.14156 -0.00002 -0.00005 3.14155 3.14123 -0.00142 -0.00082 3.13971 -3.14125 0.00141 0.00081 -3.13972 3.14156 -0.00001 -0.00001 -3.14159 -3.14157 0.00003 0.00001 -3.14157 3.14130 0.00074 0.00006 -3.14050 -3.14129 -0.00074 -0.00005 3.14050 -3.14157 0.00001 0.00000 3.14159</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="129">0.00003 0.00003 0.00002 0.00031 0.00032 0.00035 0.00035 -0.00005 -0.00003 0.00003 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00004 0.00002 0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00005 0.00005 0.00005 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="129">0.00006 0.00006 -0.00007 0.00041 0.00040 0.00041 0.00041 -0.00029 -0.00031 -0.00020 -0.00013 -0.00013 0.00001 -0.00005 -0.00001 -0.00005 -0.00002 -0.00002 -0.00013 -0.00004 0.00007 0.00006 0.00006 -0.00007 -0.00007 -0.00001 -0.00007 -0.00044 0.00023 0.00017 -0.00044 0.00022 0.00022 0.00012 0.00012 -0.00024 0.00000 -0.00006 0.00006 -0.00009 0.00015 -0.00006 -0.00017 -0.00011 0.00028 -0.00017 -0.00011 0.00028 -0.00010 0.00008 0.00002 -0.00010 -0.00005 0.00015 -0.00008 -0.00008 0.00015 -0.00024 0.00016 0.00008 -0.00024 0.00016 0.00008 -0.00016 -0.00007 0.00024 -0.00026 0.00004 0.00022 -0.00047 -0.00046 0.00048 0.00048 -0.00032 -0.00034 0.00035 0.00033 0.00000 0.00000 0.00005 0.00005 0.00000 0.00014 -0.00004 0.00010 -0.00001 -0.00014 0.00004 -0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00010 0.00003 -0.00004 -0.00010 -0.00009 -0.00002 0.00004 0.00011 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00005 0.00001 -0.00003 0.00004 0.00005 -0.00001 0.00003 -0.00004 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="129">0.00024 0.00024 0.00029 0.00023 0.00024 0.00026 0.00026 -0.00009 -0.00003 0.00026 0.00017 0.00017 0.00004 0.00012 0.00006 0.00001 0.00004 0.00004 0.00015 0.00003 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00004 0.00002 0.00029 -0.00018 -0.00012 0.00014 -0.00007 -0.00007 -0.00002 -0.00002 0.00004 0.00001 0.00002 -0.00003 0.00007 -0.00007 0.00000 0.00010 0.00002 -0.00012 0.00010 0.00002 -0.00012 0.00003 -0.00001 -0.00001 0.00008 0.00002 -0.00011 0.00007 0.00007 -0.00014 0.00016 -0.00010 -0.00007 0.00016 -0.00009 -0.00007 0.00009 0.00004 -0.00013 0.00017 -0.00005 -0.00012 -0.00002 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00004 0.00000 -0.00009 -0.00009 -0.00012 -0.00012 0.00000 -0.00003 0.00003 0.00000 0.00001 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00003 0.00000 0.00000 0.00003 0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00005 0.00002 0.00000 -0.00003 -0.00005 -0.00002 0.00000 0.00003 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="129">0.00030 0.00030 0.00022 0.00064 0.00064 0.00067 0.00067 -0.00039 -0.00034 0.00006 0.00004 0.00004 0.00005 0.00006 0.00005 -0.00004 0.00003 0.00003 0.00002 -0.00001 0.00006 0.00007 0.00007 -0.00006 -0.00006 0.00003 -0.00005 -0.00013 0.00006 0.00007 -0.00030 0.00015 0.00015 0.00010 0.00010 -0.00020 0.00002 -0.00004 0.00003 -0.00002 0.00008 -0.00006 -0.00007 -0.00009 0.00017 -0.00007 -0.00010 0.00017 -0.00007 0.00006 0.00001 -0.00002 -0.00003 0.00005 -0.00001 -0.00001 0.00002 -0.00008 0.00006 0.00001 -0.00008 0.00006 0.00001 -0.00007 -0.00004 0.00011 -0.00009 -0.00002 0.00010 -0.00049 -0.00047 0.00048 0.00049 -0.00033 -0.00031 0.00031 0.00033 -0.00009 -0.00009 -0.00007 -0.00007 0.00001 0.00011 -0.00001 0.00009 0.00000 -0.00011 0.00003 -0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00007 0.00004 -0.00003 -0.00007 -0.00008 -0.00004 0.00003 0.00007 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00003 0.00000 0.00001 -0.00003 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="129">3.68862 3.68862 3.68982 2.43623 2.43570 2.43447 2.43447 2.81672 2.81887 2.83234 2.69184 2.69185 2.66898 2.67966 2.66099 2.06536 2.65865 2.65864 2.66644 2.06695 2.66532 2.66014 2.66014 2.06355 2.06355 2.65785 2.06436 2.17235 2.05446 2.05637 2.17669 2.05325 2.05325 2.12296 2.12294 2.03727 2.09542 2.09219 2.09558 2.06817 2.12764 2.08738 2.09178 2.05261 2.13880 2.09177 2.05261 2.13880 2.08664 2.09581 2.10074 2.07221 2.06582 2.14516 2.07124 2.07122 2.14072 2.05539 2.13474 2.09306 2.05539 2.13474 2.09306 2.07983 2.08005 2.12331 2.04751 2.09309 2.14258 -0.00002 3.14158 3.14155 -0.00004 0.00025 3.14153 -3.14152 -0.00024 1.56761 -1.57400 -1.56814 1.57344 0.00660 -3.13441 -3.14057 0.00161 -0.00658 3.13442 3.14059 -0.00160 3.14158 0.00001 0.00001 -3.14156 -3.14156 0.00001 0.00001 3.14158 3.14158 -0.00002 -0.00004 3.14155 3.14130 -0.00139 -0.00086 3.13964 -3.14133 0.00136 0.00085 -3.13964 3.14156 -0.00002 -0.00001 -3.14159 -3.14159 0.00001 0.00001 -3.14157 3.14129 0.00077 0.00003 -3.14049 -3.14129 -0.00077 -0.00002 3.14049 -3.14157 0.00001 0.00000 3.14159</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">0.000346 0.000060 0.000954 0.000224</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.905243e-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="27">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="27">1 2 3 4 5 6 7 8 9 10 10 10 11 11 12 12 13 14 15 15 16 17 17 18 19 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="27">13 14 20 8 8 9 9 16 17 11 13 14 12 15 16 22 18 19 20 23 21 18 19 24 25 21 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="27">1.9518 1.9518 1.9525 1.2889 1.2886 1.2879 1.2879 1.4907 1.4919 1.4988 1.4244 1.4244 1.4123 1.418 1.4081 1.093 1.4069 1.4069 1.411 1.0938 1.4104 1.4076 1.4076 1.092 1.092 1.4065 1.0924</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="27">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =    0.0003|-DE/DX =    0.0003|-DE/DX =    0.0003|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="42">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">4 4 5 6 6 7 11 11 13 10 10 12 11 11 16 1 1 10 2 2 10 11 11 20 8 8 12 9 9 18 13 13 17 14 14 17 3 3 15 16 16 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="42">5 16 16 7 17 17 13 14 14 12 15 15 16 22 22 10 18 18 10 19 19 20 23 23 12 21 21 18 19 19 17 24 24 17 25 25 15 21 21 20 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="42">124.4741 117.7084 117.8174 124.7321 117.6341 117.6338 121.6308 121.6302 116.7382 120.0576 119.8759 120.0665 118.4988 121.8999 119.6014 119.8543 117.6111 122.5346 119.8537 117.6114 122.5349 119.5595 120.0775 120.363 118.7296 118.3642 122.9061 118.6737 118.6729 122.6534 117.7696 122.3078 119.9226 117.7693 122.3078 119.9229 119.1698 119.18 121.6502 117.3188 119.926 122.7551</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="59">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="59">4 4 5 5 6 6 7 7 13 13 14 14 11 11 14 14 11 11 13 13 10 10 15 15 10 10 12 12 11 11 22 22 1 1 10 10 2 2 10 10 11 11 23 23 8 8 12 12 9 9 19 19 9 9 18 18 3 3 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="59">8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="59">16 16 16 16 17 17 17 17 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="59">12 21 12 21 18 19 18 19 12 15 12 15 1 18 1 18 2 19 2 19 16 22 16 22 20 23 20 23 8 21 8 21 17 24 17 24 17 25 17 25 3 21 3 21 20 26 20 26 13 24 13 24 14 25 14 25 16 26 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="59">0.0265 180.026 179.9701 -0.0303 0.0331 180.0138 -180.0138 -0.0332 89.8226 -90.1784 -89.8436 90.1554 0.3777 -179.595 -179.9405 0.0867 -0.3771 179.5953 179.9412 -0.0864 179.9994 0.0008 0.0005 -179.9982 -179.9985 0.0006 0.0005 179.9995 179.9984 -0.0011 -0.003 179.9975 179.9794 -0.0814 -0.0473 179.8919 -179.9804 0.0806 0.0466 -179.8924 179.9982 -0.0008 -0.0008 -179.9999 -179.9987 0.0016 0.0008 -179.9989 179.9832 0.0425 0.0034 -179.9373 -179.9829 -0.0423 -0.003 179.9375 -179.9988 0.0009 0.0002</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="59">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="Br"
                                 id="a1"
                                 x3="-0.439265"
                                 y3="-0.222959"
                                 z3="-2.858697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-0.439115"
                                 y3="-0.212751"
                                 z3="2.859344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a3"
                                 x3="3.506853"
                                 y3="-3.543276"
                                 z3="0.005135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.3766"
                                 y3="2.876882"
                                 z3="-0.00495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.115989"
                                 y3="1.587422"
                                 z3="-0.001345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.467639"
                                 y3="0.355071"
                                 z3="-1.083867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-5.467766"
                                 y3="0.357347"
                                 z3="1.082695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.913823"
                                 y3="1.783292"
                                 z3="-0.002465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-4.916227"
                                 y3="0.294178"
                                 z3="-0.000488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.660253"
                                 y3="-0.191072"
                                 z3="0.000274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.81118"
                                 y3="-0.358628"
                                 z3="0.000541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.63895"
                                 y3="0.771634"
                                 z3="-0.001064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.371859"
                                 y3="-0.112447"
                                 z3="-1.210079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.371799"
                                 y3="-0.108142"
                                 z3="1.210381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.365021"
                                 y3="-1.648982"
                                 z3="0.002368">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.027823"
                                 y3="0.589732"
                                 z3="-0.000801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.436945"
                                 y3="0.125856"
                                 z3="-0.000225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.758654"
                                 y3="0.046449"
                                 z3="-1.224073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.758606"
                                 y3="0.050698"
                                 z3="1.223867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.755781"
                                 y3="-1.79719"
                                 z3="0.002631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.604645"
                                 y3="-0.688493"
                                 z3="0.001091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.216767"
                                 y3="1.784857"
                                 z3="-0.002498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.709328"
                                 y3="-2.52588"
                                 z3="0.00357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.321478"
                                 y3="0.109864"
                                 z3="-2.167882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.321425"
                                 y3="0.117188"
                                 z3="2.167472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.698569"
                                 y3="-0.797351"
                                 z3="0.001365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                        </bondArray>
                        <formula concise="C12H5Br3N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">475.85139999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H5Br3N2O4/c13-7-1-6(2-8(3-7)16(18)19)12-10(14)4-9(17(20)21)5-11(12)15/h1-5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,21,18,19,11,20,16,17,13,14,10,3,1,2,8,9,4,5,6,7/E:(4,5)(10,11)(14,15)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1,20.1,21.1/rA:26BrBrBrO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s4s5;s6s7;;s10;s11;s1s10;s2s10;s11;s8s12;s9;s13s17;s14s17;s3s15;s16s20;s12;s15;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 5.718050 0.000000 5.898973 5.899963 0.000000 5.684515 5.684162 6.421487 0.000000 6.504059 6.502564 5.377120 2.165224 0.000000 5.363645 6.415402 9.845026 9.259814 10.709982 0.000000 6.415384 5.363658 9.844784 9.260337 10.710000 2.166563 0.000000 5.579649 5.578728 5.342098 1.218423 1.218019 9.550972 9.551183 0.000000 5.336664 5.336679 9.256045 8.685699 10.115228 1.217158 1.217157 8.954733 0.000000 2.867676 2.867691 5.348090 5.070360 6.043841 4.958285 4.958284 4.981997 4.283548 0.000000 3.123661 3.123663 4.172368 4.129157 4.724245 6.411620 6.411618 3.770176 5.764490 1.480942 0.000000 3.670730 3.670055 4.701866 2.729746 3.571458 7.200666 7.200804 2.489679 6.572542 2.492617 1.400963 0.000000 1.897336 4.176156 6.086802 5.739014 6.814893 4.124308 4.717412 5.743744 3.767094 1.406243 2.508359 3.362780 0.000000 4.176146 1.897346 6.087200 5.738875 6.814295 4.717419 4.124310 5.743372 3.767099 1.406248 2.508357 3.362471 2.420464 0.000000 3.670788 3.671509 2.859336 4.952772 4.954199 7.202873 7.202738 4.275151 6.574949 2.495444 1.404193 2.436069 3.364741 3.365066 0.000000 4.566042 4.565530 4.160680 2.313594 2.314265 8.567437 8.567555 1.486467 7.949546 3.769822 2.410995 1.400734 4.616558 4.616347 2.788684 0.000000 4.156756 4.156775 7.853591 7.347963 8.676915 2.313123 2.313123 7.535310 1.488828 2.794720 4.275663 5.116810 2.405227 2.405234 5.119466 6.481389 0.000000 2.850288 4.703375 7.324866 6.865781 8.116629 2.730111 3.571712 7.002207 2.492720 2.441051 3.795719 4.621749 1.395938 2.806035 4.624212 5.939265 1.401495 0.000000 4.703356 2.850303 7.325158 6.865716 8.116151 3.571714 2.730112 7.001934 2.492721 2.441049 3.795714 4.621548 2.806025 1.395939 4.624421 5.939119 1.401497 2.447944 0.000000 4.568777 4.569312 1.900771 4.715127 4.126281 8.569559 8.569439 3.763102 7.951952 3.774773 2.418871 2.801104 4.620220 4.620439 1.398635 2.402377 6.484441 5.942457 5.942606 0.000000 4.974768 4.974730 2.856460 3.572666 2.732024 9.196331 9.196319 2.491049 8.577348 4.293808 2.812874 2.448659 5.154062 5.154045 2.436895 1.402350 7.088523 6.521713 6.521698 1.396346 0.000000 3.864148 3.862968 5.799444 2.420207 3.904217 6.920616 6.920868 2.697056 6.311556 2.725345 2.181522 1.097662 3.429140 3.428585 3.437041 2.169850 4.940579 4.507580 4.507202 3.898673 3.437940 0.000000 3.849063 3.850316 2.976784 6.025301 6.028096 6.901979 6.901739 5.370083 6.292822 2.706860 2.169646 3.426050 3.410123 3.410710 1.094936 3.883616 4.921717 4.488973 4.489370 2.172317 3.429119 4.340505 0.000000 2.982474 5.803886 8.043229 7.562996 8.835605 2.416862 3.903082 7.735565 2.697182 3.445806 4.690459 5.453337 2.183535 3.906589 5.455896 6.726079 2.170789 1.100712 3.438646 6.729120 7.301575 5.300015 5.282968 0.000000 5.803871 2.982492 8.043636 7.562993 8.834892 3.903079 2.416857 7.735202 2.697178 3.445810 4.690460 5.453088 3.906583 2.183538 5.456172 6.725894 2.170790 3.438647 1.100716 6.729325 7.301560 5.299535 5.283488 4.335360 0.000000 5.908233 5.908096 2.993377 3.904821 2.421031 10.288712 10.288682 2.697324 9.676556 5.393009 3.912067 3.438457 6.227904 6.227848 3.440613 2.171496 8.187729 7.604201 7.604154 2.184973 1.099327 4.334831 4.347627 8.357621 8.357554 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2064183 0.0992176 0.0925285</array>
                  </module>
               </module>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="223">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="223">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="223">1.21508 0.80109 1.28163 1.35675 1.02880 0.42373 0.52216 0.22382 0.01672 0.01532 0.01548 1.21508 0.80109 1.28161 1.35691 1.02865 0.42372 0.52228 0.22372 0.01672 0.01532 0.01548 1.21455 0.79761 1.31382 0.99590 1.35997 0.46400 0.20531 0.53746 0.02203 0.01113 0.01642 1.13260 0.85892 0.98376 0.90532 1.28995 1.01566 1.04241 0.37602 0.21457 0.34970 1.13260 0.85892 0.98349 0.90689 0.93821 1.36816 1.04169 0.16843 0.42184 0.34931 1.13261 0.85891 0.98417 0.90566 1.28525 1.04486 1.01744 0.37224 0.34843 0.21542 1.13261 0.85891 0.98417 0.90566 1.28521 1.04478 1.01757 0.37222 0.34838 0.21550 1.15949 0.83052 0.90112 0.55881 0.99100 1.00906 0.98486 0.09888 0.14229 0.29247 1.15949 0.83052 0.90147 0.55363 1.02932 0.98685 0.96943 0.19265 0.28970 0.04998 1.17430 0.81372 0.75286 0.39980 0.92170 0.79550 0.90404 -0.03204 0.17191 -0.43617 1.17431 0.81382 0.75067 0.43953 0.90445 0.92773 0.78963 -0.14482 -0.18950 0.27258 1.17434 0.81390 0.75150 0.57908 0.91254 0.96426 0.75339 0.10317 0.21611 0.19212 1.17442 0.81379 0.73629 0.75859 0.91582 0.82304 0.82997 0.09280 0.28989 -0.06055 1.17442 0.81379 0.73629 0.75859 0.91582 0.82308 0.82992 0.09279 0.28995 -0.06058 1.17437 0.81388 0.75584 0.54847 0.91948 0.94282 0.75862 0.03699 0.14258 0.18579 1.17437 0.81389 0.76905 0.35899 0.89992 0.84395 0.84145 -0.17291 -0.13221 0.22072 1.17438 0.81392 0.76956 0.36394 0.78667 0.84114 0.95585 -0.02690 0.22078 -0.28680 1.17433 0.81395 0.75276 0.55683 0.91772 0.76190 0.95330 0.10259 0.18719 0.13580 1.17433 0.81395 0.75276 0.55683 0.91772 0.76192 0.95328 0.10258 0.18724 0.13575 1.17444 0.81396 0.74529 0.67234 0.92952 0.82243 0.81686 0.00078 -0.07078 0.27222 1.17434 0.81394 0.75295 0.58089 0.97411 0.89973 0.75666 0.17377 0.01658 0.19177 0.50313 0.19899 0.50980 0.21908 0.49899 0.19563 0.49898 0.19563 0.50017 0.19454</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.1687 -2.6757 0.0040</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6811</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-183.7158 -152.0176 -144.1597</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.2394 0.0092 0.0177</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-23.7514 7.9468 15.8047 -8.2394 0.0092 0.0177</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">27.7488 80.9033 -0.1880 -60.3091 -30.1005 0.0148 -13.6399 42.4824 0.0153 0.0567</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9814.3927 -2061.2844 -1801.5180 170.6699 -0.5099 207.7820 -0.1688 -0.6962 0.1190 -1788.2710 -1707.9445 -674.3779 0.0860 0.0814 138.3797</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="-0.478091"
                                 y3="-0.224739"
                                 z3="-2.927541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-0.478153"
                                 y3="-0.216041"
                                 z3="2.928138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a3"
                                 x3="3.568792"
                                 y3="-3.60188"
                                 z3="0.00607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.388824"
                                 y3="2.942681"
                                 z3="-0.004502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.221842"
                                 y3="1.58557"
                                 z3="-0.002124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.547102"
                                 y3="0.366987"
                                 z3="-1.141612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-5.547111"
                                 y3="0.37036"
                                 z3="1.140377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.948261"
                                 y3="1.781566"
                                 z3="-0.003056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-4.953696"
                                 y3="0.300099"
                                 z3="-0.000514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.661433"
                                 y3="-0.197587"
                                 z3="0.000266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.828358"
                                 y3="-0.361478"
                                 z3="0.000538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.665182"
                                 y3="0.776242"
                                 z3="-0.001357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.403584"
                                 y3="-0.114185"
                                 z3="-1.212702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.403619"
                                 y3="-0.110588"
                                 z3="1.212964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.3960"
                                 y3="-1.66088"
                                 z3="0.002723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.060143"
                                 y3="0.584247"
                                 z3="-0.001025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.471829"
                                 y3="0.12768"
                                 z3="-0.00025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.800903"
                                 y3="0.0480"
                                 z3="-1.235151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.800937"
                                 y3="0.051656"
                                 z3="1.234901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.799378"
                                 y3="-1.807426"
                                 z3="0.002999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.657751"
                                 y3="-0.693279"
                                 z3="0.001137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.259917"
                                 y3="1.791289"
                                 z3="-0.003034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.748089"
                                 y3="-2.542114"
                                 z3="0.004199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.365995"
                                 y3="0.113238"
                                 z3="-2.167307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.36605"
                                 y3="0.119648"
                                 z3="2.166847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.746265"
                                 y3="-0.785767"
                                 z3="0.001317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                        </bondArray>
                        <formula concise="C12H5Br3N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">475.85139999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H5Br3N2O4/c13-7-1-6(2-8(3-7)16(18)19)12-10(14)4-9(17(20)21)5-11(12)15/h1-5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,21,18,19,11,20,16,17,13,14,10,3,1,2,8,9,4,5,6,7/E:(4,5)(10,11)(14,15)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1,20.1,21.1/rA:26BrBrBrO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s4s5;s6s7;;s10;s11;s1s10;s2s10;s11;s8s12;s9;s13s17;s14s17;s3s15;s16s20;s12;s15;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 5.855686 0.000000 6.032280 6.031596 0.000000 5.790487 5.790632 6.547043 0.000000 6.657666 6.657491 5.444472 2.280726 0.000000 5.406899 6.526640 10.008426 9.368991 10.897410 0.000000 6.526642 5.406874 10.008247 9.369018 10.897357 2.281992 0.000000 5.671901 5.672343 5.396811 1.288860 1.288575 9.667433 9.667524 0.000000 5.373452 5.373443 9.373275 8.751051 10.256413 1.287909 1.287909 9.024389 0.000000 2.933667 2.933661 5.429921 5.125025 6.147566 5.049000 5.048987 5.016605 4.321021 0.000000 3.209229 3.209201 4.243844 4.180129 4.805591 6.517795 6.517777 3.785030 5.819780 1.498778 0.000000 3.762730 3.763038 4.774069 2.768467 3.647580 7.313324 7.313376 2.494620 6.635982 2.522198 1.412334 0.000000 1.951776 4.244215 6.194670 5.811312 6.946289 4.171969 4.789633 5.805115 3.774166 1.424442 2.552385 3.417242 0.000000 4.244221 1.951776 6.194399 5.811384 6.946231 4.789630 4.171942 5.805305 3.774155 1.424446 2.552380 3.417394 2.425669 0.000000 3.763132 3.762720 2.913506 5.016390 5.017621 7.323142 7.323044 4.285382 6.645607 2.524730 1.417980 2.451946 3.421578 3.421396 0.000000 4.662409 4.662618 4.216921 2.381230 2.382350 8.685207 8.685239 1.490748 8.018876 3.802814 2.423895 1.408112 4.677695 4.677792 2.794634 0.000000 4.201869 4.201868 7.967433 7.415713 8.815064 2.380491 2.380487 7.602176 1.491865 2.829156 4.327919 5.177790 2.409601 2.409596 5.186011 6.547909 0.000000 2.886871 4.774711 7.445486 6.943082 8.261290 2.766245 3.645368 7.076335 2.494474 2.482721 3.855662 4.690256 1.406879 2.823264 4.697510 6.013526 1.407648 0.000000 4.774718 2.886873 7.445253 6.943147 8.261241 3.645363 2.766221 7.076496 2.494464 2.482725 3.855660 4.690371 2.823272 1.406877 4.697374 6.013604 1.407648 2.470055 0.000000 4.672768 4.672383 1.952452 4.786545 4.169026 8.700686 8.700589 3.768399 8.034416 3.816910 2.444523 2.821659 4.691469 4.691317 1.411009 2.405850 6.562978 6.028165 6.028042 0.000000 5.089388 5.089282 2.909965 3.645896 2.763972 9.335917 9.335881 2.491841 8.668554 4.347534 2.848782 2.475849 5.236971 5.236938 2.460034 1.410394 7.176690 6.617561 6.617533 1.406460 0.000000 3.954464 3.955001 5.866622 2.420320 3.967263 7.047021 7.047131 2.688361 6.390043 2.765361 2.195601 1.092961 3.491184 3.491449 3.454855 2.167434 5.015678 4.587748 4.587956 3.914170 3.452927 0.000000 3.933045 3.932393 3.013216 6.087408 6.087059 7.028882 7.028723 5.379160 6.370915 2.735612 2.182116 3.442758 3.464879 3.464575 1.093785 3.888413 4.993549 4.565088 4.564850 2.178889 3.447366 4.363532 0.000000 3.005357 5.866141 8.161919 7.636167 8.978124 2.423565 3.970410 7.808049 2.692713 3.479891 4.745260 5.517577 2.194094 3.915003 5.525678 6.797784 2.169688 1.092016 3.449363 6.812562 7.394972 5.375778 5.356493 0.000000 5.866148 3.005361 8.161541 7.636268 8.978042 3.970399 2.423535 7.808302 2.692701 3.479894 4.745253 5.517745 3.915010 2.194091 5.525471 6.797902 2.169691 3.449364 1.092015 6.812367 7.394925 5.376089 5.356133 4.334159 0.000000 6.015551 6.015432 3.052369 3.967871 2.418558 10.420582 10.420541 2.688499 9.760551 5.439591 3.940814 3.454410 6.304403 6.304366 3.462672 2.172544 8.268703 7.693098 7.693066 2.198672 1.092436 4.335419 4.366941 8.445111 8.445054 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1986993 0.0962340 0.0892863</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= 215 215 215 216 216 MxSgAt= 26 MxSgA2= 26.</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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= 8911 NPrTT= 45261 LenC2= 7756 LenP2D= 25528.</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= 223 RedAO= T EigKep= 4.83D-04 NBF= 223</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223</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= 215 215 215 215 215 MxSgAt= 26 MxSgA2= 26.</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">-909.032009978292</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-908.997647956314</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.034362021978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.487557482156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.489909525842</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.506089852735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018532370580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.524185547685</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018095694949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.530779827959</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006594280275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.532959943163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002180115204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.533125789997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000165846834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.533134772523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008982525</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.533136159326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001386804</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.533136312818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000153492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.533136326837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.533136327587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.533136327782</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000196</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.533136327835</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.533136327832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</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">-909.533136328</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">8.804015558962e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.989680994268e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.759100310213e+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=317702841.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      170465 IEndB=      170465 NGot=   939524096 MDV=   627440856</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   627440856 LenY=   627390686</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=  24976 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">6.63649704e-02 -1.05271846e+00 1.56095883e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">35 35 35 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007794357 -0.000931496 -0.018448198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007793549 -0.000868078 0.018446386</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007822809 -0.018066998 0.000026252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.043996999 0.085939107 -0.000187573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.095523813 -0.017098781 0.000094569</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.043156317 0.004823280 -0.087219161</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.043166254 0.005012235 0.087205871</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.041977141 -0.057085491 0.000071109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.071462394 -0.008165151 0.000011173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009449365 -0.001514606 0.000006153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000235811 0.000779664 -0.000002456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000685243 0.012018788 -0.000022676</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007693668 0.000915297 0.007367029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007697231 0.000889511 -0.007371599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005946507 -0.006797205 0.000010257</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007632289 -0.008679937 0.000022494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012914573 -0.001432572 0.000002499</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013066869 0.001499936 -0.012394735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013070829 0.001530415 0.012393981</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002094461 0.005249479 -0.000008396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015213991 0.003146994 -0.000000539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001968305 -0.002337459 0.000002608</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000662035 0.000350676 0.000000174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001921649 -0.000206352 0.004916218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001924013 -0.000216913 -0.004917728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004031233 0.001245657 -0.000003711</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.095523813</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.025563029</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">-909.562243658917</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.562441023529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000197364613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.562407665827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000033357703</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.562451870495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000044204668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.562450788814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001081681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.562452643612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001854798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.562453510728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000867116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.562453512392</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.562453513233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000841</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.562453513342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.562453513360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.562453513366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</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">-909.562453513</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.790538250788e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.941669077683e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.736038400819e+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=317702841.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      170465 IEndB=      170465 NGot=   939524096 MDV=   627440856</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   627440856 LenY=   627390686</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=  24976 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="223">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223</array>
                     <array dataType="xsd:string" dictRef="x:label" size="223">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="223">-18.829755 -18.829746 -18.822452 -18.822433 -14.240847 -14.233377 -10.019932 -10.019924 -10.015132 -10.007722 -10.005630 -9.996744 -9.983504 -9.976472 -9.976454 -9.970130 -9.969493 -9.966647 -1.140447 -1.132832 -0.985843 -0.977920 -0.876008 -0.854830 -0.811583 -0.808452 -0.796360 -0.773870 -0.748786 -0.724040 -0.721340 -0.683914 -0.674007 -0.605312 -0.601629 -0.571677 -0.560865 -0.529419 -0.519896 -0.502233 -0.498360 -0.490647 -0.488848 -0.485975 -0.480467 -0.461388 -0.452934 -0.438810 -0.433460 -0.425361 -0.412302 -0.404104 -0.391702 -0.383065 -0.372047 -0.364361 -0.341089 -0.319170 -0.315302 -0.298307 -0.296580 -0.296145 -0.289582 -0.286303 -0.283446 -0.277538 -0.276938 -0.274335 -0.267136 -0.263576 -0.259869 -0.258107 -0.167920 -0.160556 -0.104311 -0.101423 -0.096637 -0.088898 -0.077383 -0.075493 -0.065337 0.012433 0.016764 0.022455 0.024515 0.028525 0.031902 0.040329 0.042123 0.042257 0.045166 0.047851 0.054365 0.067156 0.090054 0.112354 0.116914 0.119723 0.128337 0.136037 0.139662 0.144163 0.148731 0.160132 0.175629 0.178404 0.187318 0.203241 0.213940 0.225385 0.241848 0.245115 0.249824 0.256966 0.268947 0.279373 0.285983 0.292381 0.296434 0.298726 0.314974 0.317534 0.319548 0.325924 0.330059 0.335784 0.344467 0.345327 0.351465 0.355646 0.357025 0.368593 0.373580 0.374997 0.386815 0.387135 0.390484 0.402501 0.406819 0.415874 0.419336 0.422816 0.449085 0.456892 0.459670 0.479792 0.489708 0.490726 0.492672 0.507955 0.508483 0.512221 0.515703 0.518555 0.540209 0.548927 0.551587 0.552595 0.569602 0.586699 0.611854 0.622078 0.627309 0.643297 0.650607 0.662624 0.677643 0.677734 0.695707 0.702185 0.716075 0.722180 0.742106 0.763223 0.801860 0.814307 0.824307 0.884675 0.896550 0.903190 0.911372 0.911591 0.916348 0.955255 1.003819 1.015859 1.032254 1.048429 1.050295 1.108651 1.150261 1.232699 1.236656 1.256108 1.345893 1.347187 1.363800 1.403774 1.524537 1.531119 1.722067 1.727605 7.501058 7.720752 8.176087 22.193059 22.371306 22.486498 22.492937 22.517988 22.568999 22.615106 22.621919 22.636261 22.640692 22.731157 22.736693 31.312874 31.321343 41.421614 41.428272 41.527689 41.534644</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
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                  <scalar dataType="xsd:string">PT2661.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-11T05:36:56.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">Br Br Br O O O O N N C C C C C C C C C C C C H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">0.099426 0.099426 0.061787 -0.168900 -0.169548 -0.165002 -0.165001 0.031484 0.036965 0.534381 0.261594 -0.460391 -0.374068 -0.374076 -0.278833 0.382784 0.387462 -0.356367 -0.356359 -0.177061 -0.334758 0.297877 0.271111 0.305388 0.305385 0.305292</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="223">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="223">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="223">1.21671 0.79449 1.28672 1.35738 1.00930 0.44034 0.53255 0.22761 0.01646 0.01564 0.01459 1.21671 0.79449 1.28672 1.35751 1.00916 0.44034 0.53264 0.22751 0.01646 0.01565 0.01459 1.21609 0.79144 1.31024 0.98501 1.36067 0.47205 0.21438 0.54491 0.02164 0.01088 0.01686 1.13277 0.85880 0.99330 0.92934 1.27552 0.97292 1.03484 0.39480 0.23210 0.36568 1.13277 0.85880 0.99309 0.93050 0.88690 1.36191 1.03442 0.18515 0.44097 0.36541 1.13277 0.85880 0.99388 0.92984 1.27005 1.03679 0.97530 0.39096 0.36415 0.23259 1.13277 0.85880 0.99388 0.92985 1.27004 1.03665 0.97544 0.39096 0.36408 0.23266 1.15966 0.83046 0.89513 0.64604 0.96457 0.98199 0.96174 0.09445 0.13423 0.31134 1.15966 0.83047 0.89552 0.64105 1.00138 0.96378 0.94395 0.18061 0.30837 0.04913 1.17435 0.81377 0.75167 0.44770 0.91383 0.79042 0.89157 -0.04249 0.18670 -0.39901 1.17434 0.81387 0.75004 0.45691 0.89249 0.92067 0.78907 -0.14758 -0.19106 0.27003 1.17436 0.81391 0.75303 0.58567 0.90624 0.96591 0.74852 0.10078 0.21167 0.19303 1.17451 0.81381 0.73815 0.76423 0.90436 0.81417 0.80793 0.08618 0.28236 -0.03536 1.17451 0.81381 0.73815 0.76422 0.90436 0.81421 0.80788 0.08619 0.28238 -0.03538 1.17440 0.81390 0.75702 0.56191 0.91475 0.94024 0.75196 0.03692 0.13536 0.19121 1.17440 0.81393 0.76920 0.36431 0.89493 0.83452 0.84096 -0.17965 -0.14516 0.22079 1.17441 0.81395 0.77033 0.36824 0.77530 0.83900 0.95505 -0.05627 0.21901 -0.27076 1.17435 0.81396 0.75513 0.55617 0.91326 0.75965 0.95340 0.09352 0.18831 0.13041 1.17435 0.81396 0.75513 0.55617 0.91326 0.75968 0.95337 0.09352 0.18836 0.13036 1.17451 0.81397 0.74582 0.68027 0.91879 0.80373 0.80997 -0.00503 -0.04076 0.26770 1.17436 0.81396 0.75510 0.58544 0.97744 0.89256 0.75182 0.17171 0.01540 0.19215 0.50378 0.19465 0.50943 0.21851 0.50099 0.18576 0.50099 0.18576 0.50156 0.18665</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">Br Br Br O O O O N N C C C C C C C C C C C C H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">0.088217 0.088226 0.055834 -0.190061 -0.189932 -0.185132 -0.185132 0.020376 0.026090 0.471499 0.271224 -0.453101 -0.350330 -0.350333 -0.277667 0.411777 0.411744 -0.338162 -0.338162 -0.168956 -0.329942 0.301565 0.272061 0.313252 0.313253 0.311791</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">7.00842410e-02 -1.13559721e+00 1.47887972e-03</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.1781 -2.8864 0.0038</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.8919</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-187.1696 -153.2065 -144.7118</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.0695 0.0102 0.0109</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-25.4736 8.4894 16.9842 -9.0695 0.0102 0.0109</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">39.5655 80.5122 -0.2150 -61.5435 -36.3018 0.0350 -15.2128 42.9820 0.0032 0.0622</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10225.4208 -2118.0519 -1873.3273 168.8407 -0.4650 213.6717 0.1537 -0.7832 0.5003 -1860.2920 -1765.9549 -701.0100 0.1599 0.0708 143.3287</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">-909.5624535</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.077E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">9.791E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-18.9390281,6.3116952,12.6273328,-6.7429351,0.0076127,0.0080849</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H5Br3N2O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0700842 -1.1355972 0.0014789</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="-0.47809112"
                        y3="-0.2247392"
                        z3="-2.92754099">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000014282 -0.000000831 -0.000025622</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000014245 -0.000000313 0.000025339</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000008103 -0.000017436 0.000000160</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000144238 0.000278889 -0.000044940</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000311980 -0.000052775 -0.000044589</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000176179 0.000040968 -0.000296661</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000176238 0.000041860 0.000296381</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000199034 -0.000267288 0.000127855</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000378933 -0.000110723 0.000000116</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000015733 -0.000002873 0.000000348</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000028395 0.000005798 0.000002065</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000002091 0.000029392 -0.000005261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000023368 -0.000004231 0.000042046</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000023626 -0.000006944 -0.000041745</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000015195 -0.000033422 0.000000612</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000029147 0.000042972 -0.000033755</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000035709 0.000023145 -0.000000053</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000014220 0.000003390 -0.000030909</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000014271 0.000003386 0.000030771</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000015748 0.000031036 0.000002444</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000026735 0.000002315 -0.000004460</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000005305 -0.000006332 -0.000000106</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002134 -0.000002554 -0.000000085</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000006165 -0.000001078 0.000009976</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000006130 -0.000001088 -0.000010049</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000007369 0.000004738 0.000000121</array>
                     </property>
                  </atom>
                  <atom elementType="Br"
                        id="a2"
                        x3="-0.47815349"
                        y3="-0.21604075"
                        z3="2.92813841"/>
                  <atom elementType="Br"
                        id="a3"
                        x3="3.56879154"
                        y3="-3.60187953"
                        z3="0.00606968"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.38882374"
                        y3="2.94268078"
                        z3="-0.00450248"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.221842"
                        y3="1.58556982"
                        z3="-0.00212377"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-5.54710221"
                        y3="0.36698666"
                        z3="-1.14161213"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-5.5471107"
                        y3="0.37036021"
                        z3="1.14037725"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.94826082"
                        y3="1.78156605"
                        z3="-0.00305578"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-4.95369632"
                        y3="0.30009946"
                        z3="-0.00051422"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.66143255"
                        y3="-0.19758695"
                        z3="0.00026583"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.8283576"
                        y3="-0.36147843"
                        z3="0.00053772"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.66518193"
                        y3="0.77624226"
                        z3="-0.00135705"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.4035838"
                        y3="-0.11418518"
                        z3="-1.21270238"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.40361904"
                        y3="-0.1105884"
                        z3="1.21296405"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.39599999"
                        y3="-1.66087959"
                        z3="0.00272335"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.06014329"
                        y3="0.58424656"
                        z3="-0.00102531"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.47182887"
                        y3="0.12767994"
                        z3="-0.00024962"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.80090306"
                        y3="0.04800008"
                        z3="-1.23515124"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.80093695"
                        y3="0.05165553"
                        z3="1.23490137"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.79937805"
                        y3="-1.807426"
                        z3="0.00299878"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.65775067"
                        y3="-0.6932789"
                        z3="0.00113711"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.25991691"
                        y3="1.79128939"
                        z3="-0.0030341"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.74808888"
                        y3="-2.5421145"
                        z3="0.00419893"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.36599457"
                        y3="0.11323826"
                        z3="-2.16730709"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.36604959"
                        y3="0.11964799"
                        z3="2.1668467"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.74626484"
                        y3="-0.78576656"
                        z3="0.00131694"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">475.85139999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H5Br3N2O4/c13-7-1-6(2-8(3-7)16(18)19)12-10(14)4-9(17(20)21)5-11(12)15/h1-5H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,21,18,19,11,20,16,17,13,14,10,3,1,2,8,9,4,5,6,7/E:(4,5)(10,11)(14,15)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1,20.1,21.1/rA:26BrBrBrO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s4s5;s6s7;;s10;s11;s1s10;s2s10;s11;s8s12;s9;s13s17;s14s17;s3s15;s16s20;s12;s15;s18;s19;s21;/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-KIMIK2022</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000238708</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">11-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H5Br3N2O4)]</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="-0.47809"
                        y3="-0.22474"
                        z3="-2.92754"/>
                  <atom elementType="Br"
                        id="a2"
                        x3="-0.47815"
                        y3="-0.21604"
                        z3="2.92814"/>
                  <atom elementType="Br"
                        id="a3"
                        x3="3.56879"
                        y3="-3.60188"
                        z3="0.00607"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.38882"
                        y3="2.94268"
                        z3="-0.0045"/>
                  <atom elementType="O"
                        id="a5"
                        x3="5.22184"
                        y3="1.58557"
                        z3="-0.00212"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-5.5471"
                        y3="0.36699"
                        z3="-1.14161"/>
                  <atom elementType="O"
                        id="a7"
                        x3="-5.54711"
                        y3="0.37036"
                        z3="1.14038"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.94826"
                        y3="1.78157"
                        z3="-0.00306"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-4.9537"
                        y3="0.3001"
                        z3="-0.00051"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.66143"
                        y3="-0.19759"
                        z3="0.00027"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.82836"
                        y3="-0.36148"
                        z3="0.00054"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.66518"
                        y3="0.77624"
                        z3="-0.00136"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.40358"
                        y3="-0.11419"
                        z3="-1.2127"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.40362"
                        y3="-0.11059"
                        z3="1.21296"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.3960"
                        y3="-1.66088"
                        z3="0.00272"/>
                  <atom elementType="C"
                        id="a16"
                        x3="3.06014"
                        y3="0.58425"
                        z3="-0.00103"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.47183"
                        y3="0.12768"
                        z3="-0.00025"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.8009"
                        y3="0.0480"
                        z3="-1.23515"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.80094"
                        y3="0.05166"
                        z3="1.2349"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.79938"
                        y3="-1.80743"
                        z3="0.0030"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.65775"
                        y3="-0.69328"
                        z3="0.00114"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.25992"
                        y3="1.79129"
                        z3="-0.00303"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.74809"
                        y3="-2.54211"
                        z3="0.0042"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.3660"
                        y3="0.11324"
                        z3="-2.16731"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-3.36605"
                        y3="0.11965"
                        z3="2.16685"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.74627"
                        y3="-0.78577"
                        z3="0.00132"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a20" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a22" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a17 a18" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a26" order="S"/>
               </bondArray>
               <formula concise="C12H5Br3N2O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">475.85139999999984</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/C12H5Br3N2O4/c13-7-1-6(2-8(3-7)16(18)19)12-10(14)4-9(17(20)21)5-11(12)15/h1-5H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,21,18,19,11,20,16,17,13,14,10,3,1,2,8,9,4,5,6,7/E:(4,5)(10,11)(14,15)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1,20.1,21.1/rA:26BrBrBrO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s4s5;s6s7;;s10;s11;s1s10;s2s10;s11;s8s12;s9;s13s17;s14s17;s3s15;s16s20;s12;s15;s18;s19;s21;/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-29817.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=000238708-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000238708</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">79 79 79 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">78.9183361 78.9183361 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">3 3 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000384 0.000105 0.032513 0.010960</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.890574e-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">1417.0144032610</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">223</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">509</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">223</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">72</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">72</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">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</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="-0.478091"
                                 y3="-0.224739"
                                 z3="-2.927541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-0.478153"
                                 y3="-0.216041"
                                 z3="2.928138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a3"
                                 x3="3.568792"
                                 y3="-3.60188"
                                 z3="0.00607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.388824"
                                 y3="2.942681"
                                 z3="-0.004502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="5.221842"
                                 y3="1.58557"
                                 z3="-0.002124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.547102"
                                 y3="0.366987"
                                 z3="-1.141612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-5.547111"
                                 y3="0.37036"
                                 z3="1.140377">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.948261"
                                 y3="1.781566"
                                 z3="-0.003056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-4.953696"
                                 y3="0.300099"
                                 z3="-0.000514">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.661433"
                                 y3="-0.197587"
                                 z3="0.000266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.828358"
                                 y3="-0.361478"
                                 z3="0.000538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.665182"
                                 y3="0.776242"
                                 z3="-0.001357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.403584"
                                 y3="-0.114185"
                                 z3="-1.212702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.403619"
                                 y3="-0.110588"
                                 z3="1.212964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.3960"
                                 y3="-1.66088"
                                 z3="0.002723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.060143"
                                 y3="0.584247"
                                 z3="-0.001025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.471829"
                                 y3="0.12768"
                                 z3="-0.00025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.800903"
                                 y3="0.0480"
                                 z3="-1.235151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.800937"
                                 y3="0.051656"
                                 z3="1.234901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.799378"
                                 y3="-1.807426"
                                 z3="0.002999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.657751"
                                 y3="-0.693279"
                                 z3="0.001137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.259917"
                                 y3="1.791289"
                                 z3="-0.003034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.748089"
                                 y3="-2.542114"
                                 z3="0.004199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.365995"
                                 y3="0.113238"
                                 z3="-2.167307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.36605"
                                 y3="0.119648"
                                 z3="2.166847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.746265"
                                 y3="-0.785767"
                                 z3="0.001317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                        </bondArray>
                        <formula concise="C12H5Br3N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">475.85139999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H5Br3N2O4/c13-7-1-6(2-8(3-7)16(18)19)12-10(14)4-9(17(20)21)5-11(12)15/h1-5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,21,18,19,11,20,16,17,13,14,10,3,1,2,8,9,4,5,6,7/E:(4,5)(10,11)(14,15)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1,20.1,21.1/rA:26BrBrBrO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s4s5;s6s7;;s10;s11;s1s10;s2s10;s11;s8s12;s9;s13s17;s14s17;s3s15;s16s20;s12;s15;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 5.855685 0.000000 6.032281 6.031596 0.000000 5.790487 5.790631 6.547044 0.000000 6.657666 6.657491 5.444472 2.280726 0.000000 5.406899 6.526640 10.008427 9.368991 10.897409 0.000000 6.526643 5.406874 10.008248 9.369019 10.897357 2.281991 0.000000 5.671901 5.672343 5.396811 1.288860 1.288574 9.667433 9.667525 0.000000 5.373452 5.373443 9.373275 8.751051 10.256413 1.287909 1.287909 9.024389 0.000000 2.933668 2.933661 5.429922 5.125026 6.147567 5.048999 5.048987 5.016606 4.321020 0.000000 3.209229 3.209200 4.243844 4.180129 4.805591 6.517795 6.517778 3.785029 5.819780 1.498779 0.000000 3.762730 3.763038 4.774069 2.768467 3.647580 7.313324 7.313376 2.494620 6.635982 2.522198 1.412333 0.000000 1.951777 4.244214 6.194671 5.811312 6.946289 4.171969 4.789633 5.805115 3.774166 1.424442 2.552385 3.417242 0.000000 4.244221 1.951776 6.194399 5.811384 6.946231 4.789630 4.171943 5.805305 3.774154 1.424446 2.552380 3.417394 2.425669 0.000000 3.763132 3.762720 2.913506 5.016390 5.017622 7.323142 7.323045 4.285383 6.645607 2.524730 1.417980 2.451946 3.421578 3.421397 0.000000 4.662409 4.662617 4.216922 2.381230 2.382350 8.685206 8.685238 1.490748 8.018875 3.802814 2.423894 1.408112 4.677695 4.677792 2.794634 0.000000 4.201869 4.201868 7.967434 7.415714 8.815065 2.380490 2.380487 7.602176 1.491864 2.829156 4.327919 5.177791 2.409601 2.409596 5.186011 6.547909 0.000000 2.886871 4.774711 7.445486 6.943083 8.261290 2.766245 3.645368 7.076335 2.494474 2.482720 3.855663 4.690256 1.406879 2.823264 4.697510 6.013525 1.407647 0.000000 4.774718 2.886874 7.445253 6.943147 8.261241 3.645363 2.766221 7.076496 2.494463 2.482725 3.855660 4.690371 2.823271 1.406877 4.697374 6.013603 1.407648 2.470055 0.000000 4.672769 4.672382 1.952453 4.786546 4.169026 8.700686 8.700590 3.768399 8.034415 3.816910 2.444523 2.821659 4.691469 4.691317 1.411009 2.405850 6.562978 6.028165 6.028043 0.000000 5.089388 5.089282 2.909965 3.645896 2.763973 9.335918 9.335881 2.491841 8.668554 4.347535 2.848782 2.475849 5.236971 5.236938 2.460035 1.410395 7.176691 6.617561 6.617534 1.406461 0.000000 3.954464 3.955001 5.866622 2.420320 3.967262 7.047021 7.047131 2.688362 6.390042 2.765362 2.195601 1.092961 3.491184 3.491448 3.454855 2.167434 5.015678 4.587748 4.587956 3.914170 3.452927 0.000000 3.933045 3.932392 3.013216 6.087408 6.087058 7.028882 7.028723 5.379160 6.370914 2.735612 2.182116 3.442757 3.464879 3.464575 1.093784 3.888413 4.993549 4.565087 4.564850 2.178888 3.447366 4.363531 0.000000 3.005357 5.866141 8.161920 7.636167 8.978125 2.423565 3.970410 7.808050 2.692713 3.479891 4.745261 5.517577 2.194094 3.915003 5.525678 6.797785 2.169688 1.092016 3.449363 6.812562 7.394973 5.375779 5.356493 0.000000 5.866149 3.005362 8.161542 7.636268 8.978043 3.970399 2.423535 7.808303 2.692701 3.479894 4.745254 5.517746 3.915010 2.194091 5.525471 6.797902 2.169692 3.449364 1.092016 6.812368 7.394926 5.376089 5.356133 4.334159 0.000000 6.015551 6.015431 3.052369 3.967872 2.418558 10.420582 10.420541 2.688499 9.760551 5.439591 3.940814 3.454410 6.304404 6.304366 3.462672 2.172545 8.268703 7.693099 7.693066 2.198672 1.092436 4.335419 4.366941 8.445111 8.445055 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H5Br3N2O4</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="-0.817888"
                                 y3="2.927934"
                                 z3="0.078382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a2"
                                 x3="-0.817487"
                                 y3="-2.92775"
                                 z3="0.081317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Br"
                                 id="a3"
                                 x3="3.835921"
                                 y3="-0.001539"
                                 z3="-2.401269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.319586"
                                 y3="0.002398"
                                 z3="3.967757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="4.391666"
                                 y3="0.00172"
                                 z3="3.014764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.899967"
                                 y3="1.140496"
                                 z3="-0.382149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-5.899793"
                                 y3="-1.141495"
                                 z3="-0.381018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.104938"
                                 y3="0.002225"
                                 z3="2.945807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-5.305002"
                                 y3="-0.000427"
                                 z3="-0.327188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.001783"
                                 y3="0.000069"
                                 z3="0.064631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.489998"
                                 y3="0.00023"
                                 z3="0.209289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.076109"
                                 y3="0.001128"
                                 z3="1.494263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.74575"
                                 y3="1.212818"
                                 z3="-0.004557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.745592"
                                 y3="-1.21285"
                                 z3="-0.003349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.3117"
                                 y3="-0.000542"
                                 z3="-0.946338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.480825"
                                 y3="0.001241"
                                 z3="1.591993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.81923"
                                 y3="-0.00025"
                                 z3="-0.1925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.146679"
                                 y3="1.234852"
                                 z3="-0.131927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.146515"
                                 y3="-1.235203"
                                 z3="-0.130703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.715347"
                                 y3="-0.000417"
                                 z3="-0.802398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.327378"
                                 y3="0.000476"
                                 z3="0.463915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.471573"
                                 y3="0.001708"
                                 z3="2.404812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.857976"
                                 y3="-0.001245"
                                 z3="-1.941576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.713512"
                                 y3="2.16684"
                                 z3="-0.182904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-3.713218"
                                 y3="-2.167319"
                                 z3="-0.18076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.411764"
                                 y3="0.000585"
                                 z3="0.59629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a20" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a22" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a18" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a26" order="S"/>
                        </bondArray>
                        <formula concise="C12H5Br3N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">475.85139999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H5Br3N2O4/c13-7-1-6(2-8(3-7)16(18)19)12-10(14)4-9(17(20)21)5-11(12)15/h1-5H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,21,18,19,11,20,16,17,13,14,10,3,1,2,8,9,4,5,6,7/E:(4,5)(10,11)(14,15)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1,20.1,21.1/rA:26BrBrBrO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s4s5;s6s7;;s10;s11;s1s10;s2s10;s11;s8s12;s9;s13s17;s14s17;s3s15;s16s20;s12;s15;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1986993 0.0962340 0.0892863</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= 8911 NPrTT= 45261 LenC2= 7756 LenP2D= 25528.</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= 223 RedAO= T EigKep= 4.83D-04 NBF= 223</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 223 1.00D-06 EigRej= -1.00D+00 NBFU= 223</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= 214 215 215 215 216 MxSgAt= 26 MxSgA2= 26.</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">-909.030390337121</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.215069486127</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.184679149006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.511684854739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.296615368612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.536596808866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024911954127</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.547084278132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010487469266</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.558390524133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011306246001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.562072478700</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003681954566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.562393535889</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000321057189</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.562412198263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018662375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.562413657540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001459277</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.562414022325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000364785</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.562414055420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033095</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.562414055689</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.562414059793</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.562414059910</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.562414059933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</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">-909.562414060</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">8.790539131400e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.941669522280e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.736038791819e+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=317703197.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      170821 IEndB=      170821 NGot=   939524096 MDV=   627440500</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   627440500 LenY=   627390330</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=  24976 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=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 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=11111111111111111111111111</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= 939523609 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=317540564.</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= 24976 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">79 vectors produced by pass 0 Test12= 1.34D-14 1.23D-09 XBig12= 7.38D+02 1.22D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 79 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 1.34D-14 1.23D-09 XBig12= 8.83D+02 1.17D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 1.34D-14 1.23D-09 XBig12= 3.24D+00 5.14D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 1.34D-14 1.23D-09 XBig12= 9.74D-03 2.12D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 4 Test12= 1.34D-14 1.23D-09 XBig12= 3.16D-06 2.78D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">32 vectors produced by pass 5 Test12= 1.34D-14 1.23D-09 XBig12= 3.62D-10 2.16D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.34D-14 1.23D-09 XBig12= 8.02D-14 6.29D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 7 Test12= 1.34D-14 1.23D-09 XBig12= 3.46D-16 2.17D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.97D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 428 with 81 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 219.88 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">294.021 -0.041 192.940 0.839 0.038 172.680</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">567.751 -0.031 429.956 -21.030 -0.015 337.914</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">PT2163.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-01-11T05:46:03.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="72">-18.82975 -18.82975 -18.82245 -18.82243 -14.24085 -14.23338 -10.01993 -10.01992 -10.01513 -10.00772 -10.00563 -9.99674 -9.98350 -9.97647 -9.97645 -9.97013 -9.96949 -9.96664 -1.14045 -1.13283 -0.98584 -0.97792 -0.87601 -0.85483 -0.81158 -0.80845 -0.79636 -0.77387 -0.74878 -0.72404 -0.72134 -0.68391 -0.67400 -0.60531 -0.60163 -0.57167 -0.56086 -0.52942 -0.51990 -0.50223 -0.49836 -0.49065 -0.48885 -0.48597 -0.48046 -0.46139 -0.45293 -0.43881 -0.43346 -0.42536 -0.41230 -0.40410 -0.39170 -0.38306 -0.37204 -0.36436 -0.34108 -0.31917 -0.31530 -0.29831 -0.29658 -0.29614 -0.28958 -0.28628 -0.28344 -0.27753 -0.27693 -0.27433 -0.26713 -0.26357 -0.25987 -0.25810</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="151">-0.16792 -0.16056 -0.10431 -0.10142 -0.09663 -0.08890 -0.07738 -0.07549 -0.06533 0.01244 0.01676 0.02244 0.02455 0.02852 0.03190 0.04033 0.04212 0.04226 0.04517 0.04785 0.05437 0.06715 0.09006 0.11235 0.11693 0.11972 0.12834 0.13604 0.13966 0.14417 0.14874 0.16014 0.17563 0.17841 0.18732 0.20324 0.21395 0.22541 0.24186 0.24513 0.24982 0.25697 0.26895 0.27937 0.28599 0.29238 0.29644 0.29874 0.31499 0.31753 0.31952 0.32592 0.33005 0.33577 0.34448 0.34533 0.35148 0.35565 0.35703 0.36860 0.37355 0.37503 0.38680 0.38714 0.39049 0.40251 0.40678 0.41590 0.41926 0.42273 0.44910 0.45689 0.45967 0.47977 0.48970 0.49071 0.49266 0.50795 0.50848 0.51222 0.51572 0.51856 0.54021 0.54892 0.55158 0.55261 0.56960 0.58671 0.61183 0.62206 0.62731 0.64331 0.65061 0.66262 0.67767 0.67775 0.69569 0.70220 0.71608 0.72217 0.74210 0.76324 0.80186 0.81429 0.82431 0.88468 0.89656 0.90320 0.91138 0.91162 0.91633 0.95527 1.00383 1.01588 1.03228 1.04846 1.05029 1.10865 1.15031 1.23272 1.23665 1.25612 1.34589 1.34720 1.36380 1.40377 1.52454 1.53110 1.72206 1.72761 7.50108 7.72080 8.17609 22.19306 22.37131 22.48650 22.49294 22.51799 22.56900 22.61511 22.62192 22.63626 22.64069 22.73116 22.73670 31.31288 31.32135 41.42161 41.42827 41.52769 41.53465</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="26">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">Br Br Br O O O O N N C C C C C C C C C C C C H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">0.088201 0.088207 0.055879 -0.190057 -0.189937 -0.185133 -0.185133 0.020404 0.026074 0.471475 0.271211 -0.453317 -0.350294 -0.350287 -0.277486 0.411657 0.411760 -0.338177 -0.338179 -0.168890 -0.329952 0.301624 0.272017 0.313253 0.313254 0.311824</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">Br Br Br O O O O N N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">0.088201 0.088207 0.055879 -0.190057 -0.189937 -0.185133 -0.185133 0.020404 0.026074 0.471475 0.271211 -0.151693 -0.350294 -0.350287 -0.005469 0.411657 0.411760 -0.024924 -0.024925 -0.168890 -0.018128</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">3.01336209e-01 -3.19346599e-04 -1.09702521e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.94021165e+02 -4.06314625e-02 1.92940373e+02 8.39452605e-01 3.79772175e-02 1.72679723e+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">-6.5194 -3.5501 -1.8128 -0.0007 -0.0006 0.0005 1.9688 24.1650 32.2201</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="72">-4.8277 24.1644 32.2157 50.2307 52.0082 68.5179 95.5392 128.4456 128.6989 135.1408 138.8448 178.4024 189.9224 195.0597 229.9099 252.5237 281.0426 287.3350 301.7066 378.0356 410.3095 412.4920 464.2057 482.3831 509.8202 516.8674 527.5360 559.6525 596.7354 678.2033 686.7556 690.7298 703.1591 709.0203 713.2942 743.7336 758.6046 824.0015 860.8298 904.1849 916.6653 926.6598 929.4885 942.6430 981.6943 1017.1632 1083.4211 1094.2589 1108.4206 1109.6999 1172.2566 1208.8435 1210.7459 1255.2511 1270.4474 1340.2753 1362.9558 1370.8021 1380.2955 1396.5303 1397.0483 1416.6435 1467.3064 1564.8417 1568.6905 1576.8545 1606.2727 3168.1863 3183.1141 3190.5040 3192.0595 3193.7941</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">24.1600 21.0144 22.9308 16.1532 16.6064 21.2667 28.8422 18.0650 10.4049 19.4053 9.9905 4.6647 4.5900 19.6878 4.9326 22.5474 8.4279 12.4898 11.6998 9.3619 7.0213 9.0559 8.2005 5.8963 5.0738 6.7101 7.0162 4.4115 5.4970 12.3014 2.7244 11.4244 6.5135 5.9918 10.2567 7.1218 8.9419 12.4598 9.5780 1.5651 1.3570 1.5100 1.3644 1.4486 6.3584 5.1028 1.6846 1.7440 2.3436 3.4765 1.5616 13.7361 12.0265 1.2421 2.7574 5.0066 5.2432 7.8932 7.8491 11.0424 3.1132 3.6366 4.6500 10.1950 7.2077 8.1591 7.7403 1.0934 1.0932 1.0933 1.0927 1.0936</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="72">0.0003 0.0072 0.0140 0.0240 0.0265 0.0588 0.1551 0.1756 0.1015 0.2088 0.1135 0.0875 0.0975 0.4414 0.1536 0.8471 0.3922 0.6076 0.6275 0.7883 0.6965 0.9078 1.0411 0.8084 0.7770 1.0562 1.1504 0.8141 1.1533 3.3337 0.7570 3.2114 1.8975 1.7747 3.0746 2.3210 3.0319 4.9845 4.1818 0.7539 0.6718 0.7639 0.6945 0.7584 3.6103 3.1106 1.1650 1.2304 1.6965 2.5223 1.2643 11.8265 10.3871 1.1531 2.6222 5.2989 5.7386 8.7388 8.8107 12.6887 3.5799 4.2999 5.8986 14.7089 10.4501 11.9530 11.7665 6.4664 6.5261 6.5572 6.5597 6.5725</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="72">0.1600 0.5660 0.5493 0.0006 0.0154 0.1834 0.4310 2.6222 1.8429 0.7394 0.3419 0.6824 0.2542 0.4991 0.0000 0.6687 4.7058 1.6342 4.8094 0.5520 0.6935 8.3639 8.7339 4.9584 0.0057 0.7729 1.0573 1.6804 1.0124 4.8924 15.5612 49.1754 16.7047 16.3041 75.7640 24.0061 52.0647 0.4477 9.6664 14.7144 0.0043 33.6171 1.6450 15.2730 3.6222 8.7798 13.9740 20.8405 21.6808 55.7496 7.7280 436.6471 165.6716 6.1071 41.9097 18.8433 10.4506 17.3335 59.3522 238.5220 9.8924 106.4450 23.3662 50.5555 33.4977 3.4220 22.5232 0.2887 5.4819 10.8445 11.2014 14.5715</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="26">35 35 35 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1</array>
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                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,12,21,18,19,11,20,16,17,13,14,10,3,1,2,8,9,4,5,6,7/E:(4,5)(10,11)(14,15)(18,19)(20,21)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,18.1,19.1,20.1,21.1/rA:26BrBrBrO1O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHH/rB:;;;;;;s4s5;s6s7;;s10;s11;s1s10;s2s10;s11;s8s12;s9;s13s17;s14s17;s3s15;s16s20;s12;s15;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
