<?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-KIMIK2029</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000213773</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,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="0.12974"
                        y3="1.17402"
                        z3="-1.65545"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-5.11288"
                        y3="0.0760"
                        z3="-0.08338"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.83748"
                        y3="-0.40308"
                        z3="-1.04795"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.68103"
                        y3="0.06116"
                        z3="1.10318"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.11796"
                        y3="-0.1533"
                        z3="-0.14082"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.29103"
                        y3="-0.29133"
                        z3="-1.43638"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.10843"
                        y3="0.17311"
                        z3="0.96769"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.73959"
                        y3="-0.1060"
                        z3="0.37629"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.23945"
                        y3="-1.71505"
                        z3="-1.44266"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.67776"
                        y3="-0.01981"
                        z3="0.74022"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.1835"
                        y3="0.55071"
                        z3="-0.4503"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.58756"
                        y3="-0.56849"
                        z3="1.67272"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.5490"
                        y3="0.59294"
                        z3="-0.72159"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.95438"
                        y3="-0.53943"
                        z3="1.41149"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.41612"
                        y3="0.04135"
                        z3="0.22295"/>
                  <atom elementType="H"
                        id="a16"
                        x3="4.88203"
                        y3="0.63639"
                        z3="-0.23725"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.66326"
                        y3="-1.08667"
                        z3="0.08275"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.37472"
                        y3="0.62475"
                        z3="-2.0602"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.63514"
                        y3="-1.13783"
                        z3="-2.05672"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.17416"
                        y3="1.23214"
                        z3="1.29039"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.27198"
                        y3="-0.42926"
                        z3="1.88087"/>
                  <atom elementType="H"
                        id="a22"
                        x3="1.16305"
                        y3="-1.7462"
                        z3="-2.54303"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.21356"
                        y3="-1.80739"
                        z3="-1.04754"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.81857"
                        y3="-2.58502"
                        z3="-1.10028"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-1.20579"
                        y3="-1.00174"
                        z3="2.59821"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.9290"
                        y3="1.04208"
                        z3="-1.6407"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.66241"
                        y3="-0.96044"
                        z3="2.1267"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
               </bondArray>
               <formula concise="C11H12BrClN2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">275.48809999999986</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/C11H12BrClN2/c1-15-6-2-3-11(15)14-10-5-4-8(13)7-9(10)12/h4-5,7H,2-3,6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,5,7,14,12,6,13,15,11,10,8,1,2,4,3/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:27BrClNN2CCCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s5;s5;s3s4s7;s3;s4;s1s10;s10;s11;s12;s2s13s14;s5;s5;s6;s6;s7;s7;s9;s9;s9;s12;s13;s14;/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-22653.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=000213773.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">000213773</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">79 35 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">78.9183361 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">3 3 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 3 3 3 4 4 5 5 5 5 6 6 7 7 7 9 9 9 10 10 11 12 12 13 13 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">11 15 6 8 9 8 10 6 7 16 17 18 19 8 20 21 22 23 24 11 12 13 14 25 15 26 15 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.8883 1.7245 1.5087 1.4582 1.4949 1.2949 1.4088 1.5432 1.5344 1.103 1.1039 1.1115 1.1044 1.517 1.1091 1.1061 1.1035 1.1032 1.0997 1.4137 1.4136 1.3928 1.3919 1.0909 1.3958 1.0913 1.4011 1.0909</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="49">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">6 6 8 8 6 6 6 7 7 16 3 3 3 5 5 18 5 5 5 8 8 20 3 3 4 3 3 3 22 22 23 4 4 11 1 1 10 10 10 14 11 11 15 12 12 15 2 2 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">8 9 9 10 7 16 17 16 17 17 5 18 19 18 19 19 8 20 21 20 21 21 4 7 7 22 23 24 23 24 24 11 12 12 10 13 13 14 25 25 15 26 26 15 27 27 13 14 14</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">107.5205 112.4859 114.1947 129.5254 105.8416 111.2125 111.0458 111.5063 111.0117 106.3122 107.8638 106.1471 112.8308 110.9243 111.9098 107.0384 105.8357 111.9832 112.5373 110.0354 110.7972 105.7263 129.0088 110.9581 119.6712 108.4071 110.5424 113.6662 106.8816 108.9399 108.1782 122.6028 118.2368 118.8103 114.9544 123.1959 121.8014 120.0064 119.2461 120.744 117.7263 121.1921 121.0816 119.4386 120.4139 120.1469 118.8865 118.8982 122.2153</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="68">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">8 8 8 9 9 9 6 6 9 9 6 6 6 8 8 8 10 10 8 8 7 7 7 16 16 16 17 17 17 6 6 6 16 16 16 17 17 17 5 5 20 20 21 21 4 4 12 12 4 4 11 11 1 1 10 10 10 10 25 25 11 11 26 26 12 12 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 8 8 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="68">5 18 19 5 18 19 4 7 4 7 22 23 24 22 23 24 3 7 11 12 3 18 19 3 18 19 3 18 19 8 20 21 8 20 21 8 20 21 3 4 3 4 3 4 1 13 1 13 14 25 14 25 15 26 15 26 15 27 15 27 2 14 2 14 2 13 2 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="68">9.7188 -109.2246 133.8477 -116.8518 124.2048 7.2771 171.5963 -1.3586 -62.8457 124.1994 -69.3825 173.7747 51.9056 167.7175 50.8748 -70.9944 1.3727 173.7979 -43.5325 143.348 -14.1539 101.6982 -138.8362 -135.4127 -19.5607 99.9049 106.4126 -137.7354 -18.2698 13.0075 -106.896 134.1582 134.0764 14.1728 -104.7729 -107.5812 132.5153 13.5695 -7.5018 178.7955 113.6698 -60.0329 -129.7714 56.5259 9.7871 -172.6656 -177.1311 0.4162 173.3114 -6.0179 -0.0746 -179.4039 176.9341 -3.0911 -0.4083 179.5665 -0.2531 -179.9669 179.066 -0.6478 -179.9366 0.0662 0.0885 -179.9086 -179.7345 0.2627 -0.0199 179.9772</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">155</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">162</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">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 6903 NPrTT= 34005 LenC2= 6293 LenP2D= 21135.</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= 183 RedAO= T EigKep= 5.79D-04 NBF= 183</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183</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 18 out of a maximum of 155</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="75">0.00112 0.00240 0.00350 0.00618 0.00964 0.01804 0.01986 0.02049 0.02058 0.02110 0.02130 0.02136 0.02157 0.02175 0.02356 0.03144 0.03709 0.04845 0.05196 0.05684 0.05895 0.06015 0.06838 0.06988 0.07308 0.07372 0.08169 0.08558 0.09752 0.11006 0.15702 0.15951 0.16000 0.16049 0.16071 0.16431 0.18337 0.21130 0.21430 0.21760 0.22818 0.23418 0.23983 0.24327 0.24808 0.25011 0.27343 0.27901 0.28966 0.30207 0.30898 0.32056 0.32459 0.32725 0.33066 0.33183 0.33261 0.33284 0.33450 0.33578 0.33760 0.34648 0.34696 0.34715 0.34914 0.37654 0.40465 0.41433 0.42191 0.44419 0.44697 0.46160 0.48343 0.50691 0.70524</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.98505377D-08.</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">0.00076740 0.00000059</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000047 0.00000005</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="145">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="145">3.71906 3.45031 2.80121 2.62782 2.76916 2.47321 2.63878 2.93106 2.92755 2.08258 2.08636 2.09877 2.08968 2.89041 2.09042 2.08040 2.09389 2.07919 2.08853 2.70448 2.70388 2.66253 2.66016 2.06805 2.66035 2.06499 2.66250 2.06679 1.96455 2.09554 2.21392 2.28309 1.80733 1.95546 1.91660 1.97159 1.92520 1.88705 1.80584 1.93036 1.92379 1.95103 1.96974 1.88307 1.82993 1.95485 1.99080 1.88678 1.92672 1.87284 2.28853 1.88404 2.11060 1.95525 1.92568 1.90830 1.88884 1.89464 1.88972 2.16023 2.09021 2.02479 2.08378 2.05563 2.14368 2.13560 2.04978 2.09776 2.06694 2.10644 2.10980 2.07561 2.10350 2.10405 2.07531 2.08829 2.11955 0.36346 -1.72831 2.47398 -2.91352 1.27790 -0.80300 3.05533 -0.09107 0.06023 -3.08616 -1.36746 2.81011 0.73361 1.61773 -0.48788 -2.56438 -0.20843 2.93849 -1.27018 2.01215 -0.47236 1.60521 -2.55149 -2.60240 -0.52483 1.60166 1.58351 -2.62210 -0.49562 0.42724 -1.61467 2.53693 2.54647 0.50456 -1.62703 -1.62263 2.61864 0.48706 -0.22221 2.91517 1.86583 -1.27997 -2.37370 0.76368 0.10805 -3.01876 3.11373 -0.01309 3.03214 -0.09923 0.02066 -3.11071 -3.13039 0.00919 -0.00335 3.13622 -0.01160 3.13655 3.11950 -0.01554 -3.13781 0.01346 0.00580 -3.12611 -3.13808 -0.00624 -0.00305 3.12880</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="145">-0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="145">-0.00001 -0.00002 0.00001 0.00003 -0.00002 0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00007 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00006 -0.00004 -0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00004 0.00000 -0.00005 0.00004 0.00002 -0.00010 -0.00004 0.00004 -0.00004 0.00000 -0.00001 0.00004 -0.00003 0.00002 0.00003 -0.00007 0.00003 0.00002 0.00002 -0.00007 0.00005 -0.00002 0.00004 -0.00003 -0.00006 0.00000 0.00006 0.00011 0.00002 -0.00009 -0.00003 -0.00001 -0.00001 -0.00006 0.00007 -0.00002 0.00006 -0.00008 0.00002 0.00001 -0.00001 0.00000 -0.00004 0.00003 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00004 0.00003 0.00025 0.00033 0.00028 0.00037 0.00046 0.00040 -0.00018 -0.00021 -0.00032 -0.00034 -0.00109 -0.00114 -0.00109 -0.00096 -0.00100 -0.00095 -0.00059 -0.00056 0.00073 0.00079 -0.00018 -0.00020 -0.00021 -0.00018 -0.00020 -0.00021 -0.00023 -0.00025 -0.00026 0.00007 0.00012 0.00017 0.00010 0.00015 0.00020 0.00014 0.00019 0.00024 0.00008 0.00005 -0.00001 -0.00003 -0.00003 -0.00005 -0.00027 -0.00010 -0.00032 -0.00015 0.00007 0.00004 0.00012 0.00009 0.00022 0.00020 0.00006 0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00007 0.00003 0.00009 -0.00003 -0.00009 -0.00003 -0.00009</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="145">0.00000 0.00008 0.00000 -0.00005 -0.00003 -0.00004 -0.00006 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00003 0.00014 -0.00015 0.00018 0.00000 0.00000 -0.00002 0.00005 -0.00002 0.00001 -0.00001 0.00005 -0.00002 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00001 -0.00005 -0.00001 0.00005 0.00004 -0.00006 0.00004 -0.00002 -0.00001 0.00000 0.00004 -0.00006 0.00000 0.00007 -0.00003 -0.00004 0.00002 0.00001 -0.00003 0.00004 0.00000 -0.00004 -0.00002 -0.00003 0.00005 -0.00002 0.00003 -0.00001 -0.00010 -0.00013 -0.00015 0.00001 -0.00002 -0.00004 0.00020 0.00015 0.00005 0.00000 -0.00037 -0.00033 -0.00033 -0.00023 -0.00019 -0.00019 -0.00032 -0.00027 0.00041 0.00051 0.00001 0.00006 0.00006 -0.00004 0.00001 0.00000 -0.00003 0.00002 0.00001 0.00007 0.00008 0.00010 0.00009 0.00010 0.00012 0.00011 0.00012 0.00014 -0.00013 -0.00018 -0.00015 -0.00019 -0.00015 -0.00019 -0.00001 0.00003 -0.00011 -0.00008 -0.00004 -0.00001 0.00005 0.00008 0.00008 0.00007 0.00004 0.00003 0.00001 0.00000 -0.00002 -0.00003 0.00004 0.00002 0.00005 0.00003 -0.00006 -0.00004 -0.00005 -0.00004</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="145">0.00000 0.00006 0.00001 -0.00002 -0.00006 -0.00002 -0.00008 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00002 -0.00007 0.00002 0.00001 0.00002 0.00001 -0.00002 0.00009 -0.00005 -0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00005 -0.00001 -0.00002 0.00017 -0.00012 0.00009 -0.00004 0.00004 -0.00006 0.00005 -0.00003 0.00004 -0.00004 0.00007 0.00001 -0.00006 0.00000 0.00002 0.00001 -0.00008 0.00006 -0.00002 0.00007 -0.00004 -0.00011 -0.00001 0.00012 0.00015 -0.00004 -0.00005 -0.00005 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00012 -0.00011 -0.00002 0.00003 0.00000 -0.00003 0.00000 0.00002 -0.00003 -0.00002 -0.00002 0.00004 -0.00002 0.00000 0.00002 0.00015 0.00021 0.00013 0.00038 0.00044 0.00036 0.00001 -0.00006 -0.00026 -0.00034 -0.00146 -0.00147 -0.00142 -0.00118 -0.00119 -0.00114 -0.00091 -0.00083 0.00114 0.00130 -0.00017 -0.00014 -0.00015 -0.00022 -0.00019 -0.00020 -0.00025 -0.00022 -0.00024 0.00014 0.00020 0.00027 0.00019 0.00025 0.00032 0.00026 0.00032 0.00039 -0.00006 -0.00013 -0.00016 -0.00023 -0.00018 -0.00025 -0.00028 -0.00007 -0.00043 -0.00022 0.00003 0.00003 0.00017 0.00017 0.00030 0.00027 0.00010 0.00006 0.00000 -0.00001 0.00000 -0.00001 0.00004 0.00009 0.00008 0.00012 -0.00009 -0.00013 -0.00009 -0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="145">3.71906 3.45037 2.80123 2.62780 2.76911 2.47319 2.63869 2.93106 2.92753 2.08258 2.08636 2.09878 2.08966 2.89034 2.09043 2.08041 2.09391 2.07920 2.08852 2.70457 2.70383 2.66253 2.66018 2.06805 2.66036 2.06499 2.66245 2.06678 1.96454 2.09571 2.21380 2.28318 1.80728 1.95550 1.91654 1.97164 1.92517 1.88709 1.80580 1.93043 1.92380 1.95097 1.96974 1.88308 1.82994 1.95477 1.99086 1.88676 1.92679 1.87280 2.28842 1.88403 2.11072 1.95540 1.92564 1.90825 1.88879 1.89463 1.88972 2.16022 2.09022 2.02477 2.08391 2.05552 2.14366 2.13563 2.04979 2.09772 2.06694 2.10646 2.10978 2.07559 2.10348 2.10410 2.07529 2.08829 2.11957 0.36361 -1.72810 2.47411 -2.91314 1.27833 -0.80264 3.05534 -0.09113 0.05997 -3.08650 -1.36893 2.80864 0.73219 1.61655 -0.48908 -2.56552 -0.20934 2.93766 -1.26904 2.01345 -0.47253 1.60508 -2.55164 -2.60261 -0.52501 1.60145 1.58326 -2.62233 -0.49586 0.42738 -1.61447 2.53720 2.54666 0.50481 -1.62671 -1.62238 2.61896 0.48744 -0.22227 2.91504 1.86567 -1.28020 -2.37388 0.76343 0.10778 -3.01883 3.11330 -0.01331 3.03216 -0.09921 0.02084 -3.11054 -3.13009 0.00945 -0.00325 3.13629 -0.01160 3.13654 3.11950 -0.01555 -3.13777 0.01355 0.00588 -3.12599 -3.13818 -0.00637 -0.00313 3.12867</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">0.000054 0.000008 0.003820 0.000767</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">-4.250169e-08</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="28">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 3 3 3 4 4 5 5 5 5 6 6 7 7 7 9 9 9 10 10 11 12 12 13 13 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">11 15 6 8 9 8 10 6 7 16 17 18 19 8 20 21 22 23 24 11 12 13 14 25 15 26 15 27</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.968 1.8258 1.4823 1.3906 1.4654 1.3088 1.3964 1.5511 1.5492 1.1021 1.1041 1.1106 1.1058 1.5295 1.1062 1.1009 1.108 1.1003 1.1052 1.4311 1.4308 1.409 1.4077 1.0944 1.4078 1.0927 1.4089 1.0937</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="49">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="49">6 6 8 8 6 6 6 7 7 16 3 3 3 5 5 18 5 5 5 8 8 20 3 3 4 3 3 3 22 22 23 4 4 11 1 1 10 10 10 14 11 11 15 12 12 15 2 2 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="49">3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="49">8 9 9 10 7 16 17 16 17 17 5 18 19 18 19 19 8 20 21 20 21 21 4 7 7 22 23 24 23 24 24 11 12 12 10 13 13 14 25 25 15 26 26 15 27 27 13 14 14</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="49">112.5607 120.0656 126.8483 130.8116 103.5521 112.0396 109.813 112.9638 110.3061 108.12 103.4672 110.6017 110.2249 111.7857 112.8576 107.8917 104.8474 112.0049 114.0644 108.1045 110.3927 107.3057 131.1231 107.9478 120.9286 112.0273 110.3336 109.3373 108.2227 108.555 108.2732 123.7722 119.7601 116.0119 119.3919 117.779 122.8239 122.3609 117.4439 120.1926 118.427 120.6901 120.8828 118.9235 120.522 120.5535 118.9065 119.6501 121.4411</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="49">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="67">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="67">8 8 8 9 9 9 6 6 9 9 6 6 6 8 8 8 10 10 8 8 7 7 7 16 16 16 17 17 17 6 6 6 16 16 16 17 17 17 5 5 20 20 21 21 4 4 12 12 4 4 11 11 1 1 10 10 10 10 25 25 11 11 26 26 12 12 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="67">3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="67">6 6 6 6 6 6 8 8 8 8 9 9 9 9 9 9 8 8 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="67">5 18 19 5 18 19 4 7 4 7 22 23 24 22 23 24 3 7 11 12 3 18 19 3 18 19 3 18 19 8 20 21 8 20 21 8 20 21 3 4 3 4 3 4 1 13 1 13 14 25 14 25 15 26 15 26 15 27 15 27 2 14 2 14 2 13 2</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="67">20.8248 -99.0247 141.7486 -166.9325 73.2181 -46.0086 175.0572 -5.2177 3.4512 -176.8237 -78.3499 161.0075 42.0328 92.6889 -27.9537 -146.9283 -11.9421 168.3628 -72.7761 115.2878 -27.0643 91.9718 -146.1896 -149.1064 -30.0704 91.7682 90.7286 -150.2353 -28.3967 24.4788 -92.5139 145.3552 145.9019 28.9092 -93.2217 -92.97 150.0373 27.9064 -12.7317 167.0269 106.9044 -73.337 -136.003 43.7556 6.191 -172.9621 178.4033 -0.7498 173.7287 -5.6856 1.1838 -178.2305 -179.3581 0.5263 -0.1921 179.6923 -0.6645 179.7109 178.7342 -0.8904 -179.7832 0.7713 0.3326 -179.1129 -179.799 -0.3576 -0.1746</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="67">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.129735"
                                 y3="1.174024"
                                 z3="-1.655453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-5.11288"
                                 y3="0.0760"
                                 z3="-0.083382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.837475"
                                 y3="-0.403083"
                                 z3="-1.047953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.681034"
                                 y3="0.061161"
                                 z3="1.103181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.117965"
                                 y3="-0.153295"
                                 z3="-0.140816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.29103"
                                 y3="-0.291325"
                                 z3="-1.436384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.108432"
                                 y3="0.173113"
                                 z3="0.967693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.739594"
                                 y3="-0.106003"
                                 z3="0.376289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.23945"
                                 y3="-1.715054"
                                 z3="-1.442655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.677763"
                                 y3="-0.019813"
                                 z3="0.740222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.183495"
                                 y3="0.550712"
                                 z3="-0.450298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.587559"
                                 y3="-0.568493"
                                 z3="1.672724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.549003"
                                 y3="0.592944"
                                 z3="-0.721594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.95438"
                                 y3="-0.539433"
                                 z3="1.411486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.416123"
                                 y3="0.041347"
                                 z3="0.222949">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.882034"
                                 y3="0.636391"
                                 z3="-0.237252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.663261"
                                 y3="-1.086674"
                                 z3="0.08275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.374724"
                                 y3="0.624749"
                                 z3="-2.060204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.635139"
                                 y3="-1.13783"
                                 z3="-2.056715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.174165"
                                 y3="1.23214"
                                 z3="1.290391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.271982"
                                 y3="-0.429259"
                                 z3="1.880868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="1.16305"
                                 y3="-1.746203"
                                 z3="-2.543032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.21356"
                                 y3="-1.807391"
                                 z3="-1.047545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.818567"
                                 y3="-2.585023"
                                 z3="-1.100283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.205785"
                                 y3="-1.001743"
                                 z3="2.598213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.928997"
                                 y3="1.042075"
                                 z3="-1.640699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.662414"
                                 y3="-0.960436"
                                 z3="2.1267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                        </bondArray>
                        <formula concise="C11H12BrClN2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">275.48809999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H12BrClN2/c1-15-6-2-3-11(15)14-10-5-4-8(13)7-9(10)12/h4-5,7H,2-3,6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,5,7,14,12,6,13,15,11,10,8,1,2,4,3/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:27BrClNN2CCCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s5;s5;s3s4s7;s3;s4;s1s10;s10;s11;s12;s2s13s14;s5;s5;s6;s6;s7;s7;s9;s9;s9;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9702341 0.2438346 0.2142263</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="183">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="183">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="183">1.21840 0.77066 1.16612 1.29560 1.19191 0.31713 0.47840 0.38090 0.03045 0.02555 0.02455 0.74381 1.22405 0.97426 1.01006 1.08620 0.92451 1.78371 1.80268 1.80270 0.22825 0.22750 0.22710 0.68816 0.92082 0.92543 0.53599 0.96486 0.94367 1.15958 0.83056 0.84220 0.77994 0.97699 1.02130 0.97278 0.20220 0.26193 0.16758 1.15952 0.83053 0.86369 0.72521 0.92893 0.92276 1.14549 -0.16575 0.29980 0.28129 1.17426 0.81428 0.72507 0.60613 0.89961 0.92977 0.84412 0.14753 0.24822 0.05510 1.17436 0.81420 0.73396 0.63380 0.75932 0.95285 0.91022 0.06457 0.21900 0.12315 1.17424 0.81418 0.72524 0.64426 0.84557 0.93380 0.90772 0.06663 0.23161 0.14873 1.17452 0.81410 0.77406 0.35937 0.91921 0.78831 0.80324 -0.02173 0.19408 0.12262 1.17428 0.81429 0.73173 0.70830 0.93295 0.80063 0.94328 0.21330 0.10655 0.21217 1.17433 0.81400 0.76095 0.33333 0.86475 0.83923 0.89571 0.00333 0.11347 -0.11776 1.17441 0.81384 0.74230 0.67192 0.88618 0.85051 0.84000 0.07188 0.25112 0.06363 1.17437 0.81402 0.75524 0.53345 0.91747 0.80404 0.90199 0.01751 0.22921 0.20083 1.17433 0.81401 0.75213 0.50149 0.90307 0.82193 0.91478 -0.00721 0.17345 0.13733 1.17435 0.81409 0.75187 0.50299 0.93591 0.81076 0.88736 0.06280 0.19544 0.06035 1.17435 0.81399 0.75133 0.61964 0.79426 0.87394 0.93586 -0.05305 0.20982 0.05553 0.51492 0.24727 0.51592 0.25562 0.51496 0.25152 0.51558 0.25841 0.50850 0.24338 0.50904 0.23915 0.51242 0.24454 0.51103 0.22498 0.51456 0.24978 0.51322 0.22155 0.50949 0.22085 0.51364 0.23078</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.2784 -2.4128 -0.7738</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.9725</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-99.2267 -104.0860 -102.2340</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.5510 -4.6419 -0.0485</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.6222 -2.2371 -0.3851 -0.5510 -4.6419 -0.0485</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">186.5822 -12.3163 63.9053 43.2990 -5.6109 19.6741 30.8849 -12.7080 20.0924 9.2004</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5044.9816 -477.4711 -916.7612 90.7907 156.4960 78.0973 73.4457 153.2041 48.8149 -889.6456 -929.4290 -227.4465 -4.0206 54.0885 34.6711</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="-0.265207"
                                 y3="2.065627"
                                 z3="-1.54005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-5.214873"
                                 y3="-0.281907"
                                 z3="-0.053447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.040234"
                                 y3="-0.850164"
                                 z3="-0.723374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.734536"
                                 y3="0.333441"
                                 z3="0.989725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.230517"
                                 y3="-0.316039"
                                 z3="0.045628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.448924"
                                 y3="-0.84608"
                                 z3="-1.18479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.188255"
                                 y3="0.555677"
                                 z3="0.7898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.831048"
                                 y3="-0.003126"
                                 z3="0.35944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.015596"
                                 y3="-1.553999"
                                 z3="-1.499304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.60697"
                                 y3="0.132556"
                                 z3="0.658233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.285924"
                                 y3="0.847862"
                                 z3="-0.378852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.424234"
                                 y3="-0.705089"
                                 z3="1.481465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.672416"
                                 y3="0.735298"
                                 z3="-0.602721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.809785"
                                 y3="-0.843426"
                                 z3="1.274779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.418151"
                                 y3="-0.121551"
                                 z3="0.228894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.131169"
                                 y3="0.247204"
                                 z3="-0.247815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.546341"
                                 y3="-1.161832"
                                 z3="0.681098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.569292"
                                 y3="-0.182084"
                                 z3="-2.066894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.756628"
                                 y3="-1.865632"
                                 z3="-1.482525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.237467"
                                 y3="1.616246"
                                 z3="0.479229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.28312"
                                 y3="0.530798"
                                 z3="1.886325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.693335"
                                 y3="-0.972695"
                                 z3="-2.38586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.130508"
                                 y3="-1.749163"
                                 z3="-0.875526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.418518"
                                 y3="-2.524263"
                                 z3="-1.842403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.933866"
                                 y3="-1.239995"
                                 z3="2.300639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.156099"
                                 y3="1.301895"
                                 z3="-1.402167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.405167"
                                 y3="-1.495961"
                                 z3="1.919676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                        </bondArray>
                        <formula concise="C11H12BrClN2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">275.48809999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H12BrClN2/c1-15-6-2-3-11(15)14-10-5-4-8(13)7-9(10)12/h4-5,7H,2-3,6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,5,7,14,12,6,13,15,11,10,8,1,2,4,3/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:27BrClNN2CCCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s5;s5;s3s4s7;s3;s4;s1s10;s10;s11;s12;s2s13s14;s5;s5;s6;s6;s7;s7;s9;s9;s9;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 5.676276 0.000000 3.805766 7.308098 0.000000 3.224859 6.071435 2.457738 0.000000 5.329000 9.445971 2.382014 3.678998 0.000000 4.732760 8.755548 1.482339 3.672559 1.551050 0.000000 4.431089 8.486765 2.363056 2.471861 1.549190 2.435544 0.000000 3.504581 7.063512 1.390582 1.308769 2.440050 2.390134 1.529536 0.000000 3.839767 6.521309 1.465378 3.136349 3.775589 2.553655 3.796205 2.554427 0.000000 2.947205 4.680923 3.143607 1.396380 4.896713 4.561221 3.821004 2.460003 3.183104 0.000000 1.968044 4.101086 3.750376 2.493970 5.653845 5.092913 4.633508 3.314328 3.510177 1.431149 0.000000 4.260255 4.111445 4.109125 2.445535 5.847153 5.556660 4.831458 3.514051 3.944415 1.430832 2.427255 0.000000 2.905687 2.792938 4.973662 3.782154 7.012570 6.349044 6.026511 4.663926 4.432400 2.493867 1.408952 2.824271 0.000000 4.781290 2.804271 5.245507 3.745461 7.166226 6.724651 6.178121 4.804298 4.778492 2.486979 2.813735 1.407695 2.456878 0.000000 4.225395 1.825826 5.588529 4.246255 7.653334 7.048416 6.664672 5.252157 4.969576 2.855108 2.419815 2.425933 1.407798 1.408932 0.000000 5.839299 10.361386 3.314250 4.568296 1.102056 2.214303 2.224121 3.364851 4.663529 5.810362 6.446476 6.846210 7.826885 8.158831 8.570537 0.000000 6.204917 9.828282 2.889680 4.106209 1.104053 2.187592 2.192271 2.969660 4.168226 5.313434 6.259208 6.041273 7.573490 7.386910 8.044862 1.786137 0.000000 4.475841 9.012519 2.142287 4.200539 2.217636 1.110624 2.974925 2.990086 2.953925 4.996646 5.242461 6.148146 6.476443 7.231651 7.355179 2.435733 3.076684 0.000000 5.624346 9.221620 2.133892 4.481181 2.227344 1.105810 3.368864 3.251095 2.758741 5.255148 5.831679 6.080579 6.990815 7.194818 7.579461 2.806769 2.408370 1.791903 0.000000 4.067943 8.679215 2.993793 2.858472 2.215374 2.979383 1.106201 2.148192 4.347615 4.124690 4.667739 5.303257 6.072347 6.576636 6.883302 2.447239 3.077600 3.134779 4.030072 0.000000 5.165885 8.754375 3.203490 2.708897 2.236707 3.369723 1.100902 2.173699 4.577174 4.098732 5.109571 4.883699 6.457985 6.275824 6.933950 2.837299 2.431727 4.027162 4.161278 1.777695 0.000000 3.296301 6.389387 2.143131 3.619705 4.342233 3.008633 4.318027 3.125880 1.108037 3.489824 3.355589 4.417230 4.174339 5.068415 4.946281 5.074817 4.928251 2.999656 3.316190 4.624279 5.217187 0.000000 3.892404 5.603727 2.116224 2.860288 4.439869 3.452983 4.175573 2.732328 1.100259 2.537155 2.999584 3.010436 3.755443 3.753597 4.057320 5.420896 4.718857 3.962364 3.678418 4.776455 4.771268 1.789074 0.000000 4.898310 7.227060 2.107454 4.081084 4.043297 2.715015 4.421141 3.372599 1.105204 4.173064 4.563684 4.736954 5.375619 5.515485 5.784173 4.899747 4.243531 3.187794 2.455619 5.083538 5.168515 1.796830 1.787344 0.000000 5.111276 4.978622 4.259331 2.641545 5.710483 5.613576 4.743306 3.597617 4.282355 2.165238 3.415079 1.094364 3.918398 2.174564 3.422677 6.744704 5.715041 6.361835 6.058422 5.373608 4.592421 4.968149 3.388239 4.934354 0.000000 2.993252 2.926777 5.665157 4.668628 7.699085 6.948913 6.753695 5.447750 5.056541 3.480038 2.179650 3.916973 1.092746 3.447953 2.180648 8.433488 8.350900 6.919173 7.604307 6.672043 7.271335 4.578161 4.515318 5.980001 5.011018 0.000000 5.874859 2.939758 6.087295 4.620460 7.950342 7.552392 6.997074 5.663995 5.588912 3.474653 3.907419 2.177522 3.446438 1.093697 2.178972 8.978066 8.054328 8.140153 7.937438 7.475647 6.988708 5.967341 4.514229 6.203110 2.513559 4.350250 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7171045 0.2337619 0.1995319</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= 177 177 177 177 177 MxSgAt= 27 MxSgA2= 27.</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 6903 NPrTT= 34005 LenC2= 6278 LenP2D= 20976.</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= 183 RedAO= T EigKep= 6.22D-04 NBF= 183</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183</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= 176 179 179 179 179 MxSgAt= 27 MxSgA2= 27.</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">-1008.17206166332</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1008.21780764235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045745979024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1008.34211783907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.124310196724</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1007.77369552804</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.568422311035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1008.35202427843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.578328750398</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1008.41961210231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067587823872</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1008.42070298085</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001090878543</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1008.42083580997</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000132829118</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1008.42086587662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030066652</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1008.42086947009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003593466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1008.42086955027</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000080187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1008.42086956996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1008.42086957120</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1008.42086957138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1008.42086957139</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1008.42086957136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000029</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">-1008.42086957</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">9.962463282722e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.410996576705e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.382401828777e+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=144969793.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      121267 IEndB=      121267 NGot=   939524096 MDV=   797668964</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   797668964 LenY=   797635034</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=  16836 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.68326646e+00 -9.49281084e-01 -3.04425302e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="27">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="27">35 17 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.037737908 0.058539545 -0.039927620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.046267729 0.001471538 -0.008317506</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.052611767 -0.061190284 0.044471796</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014897356 -0.010843674 0.011362683</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010763197 -0.000406993 0.001572206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003626942 0.010575912 -0.008982797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003615290 0.007279500 0.004106314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013680294 0.000589652 -0.014496643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012063064 0.007014948 -0.009630289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019516676 0.002174226 0.007399238</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000597986 -0.005610349 0.005330060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000650661 0.000480247 0.004430157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003692414 0.002221836 -0.007927967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003633651 -0.005353965 0.007180012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023768053 -0.000630429 0.003724425</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000542188 0.000123098 -0.000902245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001393436 -0.001439643 -0.000656127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002024638 -0.000961524 0.000232713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004089098 -0.001392118 0.000103050</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001442330 -0.001159346 -0.000665486</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003274667 0.000235863 -0.001827255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000089068 -0.000962082 -0.001020356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000527037 0.001129167 0.000862193</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004985857 -0.001897704 0.002795442</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002275686 0.000427285 0.001011766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000290157 0.000446369 -0.001081148</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001865539 -0.000861075 0.000853385</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.061190284</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015746329</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">-1008.49067458277</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1008.49068609154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011508767</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1008.49068589968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000191855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1008.49068615391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000254227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1008.49068616123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1008.49068616290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1008.49068616316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1008.49068616319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1008.49068616319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000004</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">-1008.49068616</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.955979954207e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.369400894254e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.361861471186e+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=144969793.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      121267 IEndB=      121267 NGot=   939524096 MDV=   797668964</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   797668964 LenY=   797635034</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=  16836 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="183">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="183">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="183">-100.697665 -14.039991 -13.983824 -9.987570 -9.961571 -9.960285 -9.957266 -9.949075 -9.935755 -9.924244 -9.918649 -9.916755 -9.912674 -9.912002 -9.176655 -7.002447 -6.988587 -6.988435 -0.904717 -0.840268 -0.803629 -0.767325 -0.739846 -0.735694 -0.687140 -0.675233 -0.642593 -0.637116 -0.563336 -0.558006 -0.550633 -0.505590 -0.484321 -0.460849 -0.439559 -0.437152 -0.423451 -0.401007 -0.399958 -0.383034 -0.381956 -0.375219 -0.371679 -0.351841 -0.347267 -0.339600 -0.335521 -0.324713 -0.321127 -0.301878 -0.279352 -0.273005 -0.264756 -0.252528 -0.245855 -0.223837 -0.198128 -0.177928 -0.051963 -0.049774 -0.039669 -0.015529 -0.000799 0.035126 0.043766 0.052696 0.064667 0.079042 0.087380 0.092869 0.104845 0.120296 0.121387 0.125050 0.131896 0.135792 0.153543 0.158229 0.168769 0.171858 0.174313 0.184559 0.191218 0.199596 0.212159 0.217795 0.222327 0.235493 0.242521 0.251623 0.276120 0.281318 0.286215 0.292316 0.297424 0.305118 0.323683 0.332250 0.341049 0.346761 0.349804 0.354794 0.355715 0.369851 0.376954 0.387370 0.389890 0.394391 0.398644 0.405977 0.419841 0.425774 0.429144 0.431718 0.453687 0.457807 0.474411 0.481024 0.485729 0.512219 0.524569 0.529561 0.548668 0.563772 0.599894 0.613871 0.619975 0.634848 0.650826 0.674058 0.684834 0.706090 0.733620 0.759826 0.779470 0.799149 0.820417 0.843135 0.869665 0.891429 0.913218 0.917283 0.930901 0.957378 0.969418 0.983243 0.999299 1.034533 1.052577 1.068097 1.093456 1.094913 1.096796 1.128305 1.163504 1.178394 1.195375 1.205600 1.259167 1.284854 1.391121 1.395744 1.477385 1.503925 5.880590 5.911051 5.915338 8.041797 8.831946 22.293978 22.432826 22.511966 22.516225 22.559700 22.573831 22.597062 22.634905 22.657142 22.677759 22.769514 31.495303 31.589111 217.713074</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="183">137.016913 22.046517 22.044815 15.958435 15.956617 15.956377 15.956096 15.958657 15.957291 15.954151 15.955037 15.957790 15.954774 15.956061 21.398125 20.479096 20.497679 20.497494 1.806150 1.828917 1.937256 1.706208 1.366529 1.539827 1.842404 1.513744 1.533716 1.804840 1.548686 1.431873 1.668207 1.437975 1.351834 1.010184 1.311888 1.354492 1.654588 1.214134 1.067385 1.143342 1.151778 1.121419 1.309488 1.312420 1.438265 1.590392 1.233541 1.302872 1.250460 1.516062 1.306636 1.005374 2.328199 0.895487 1.851277 1.074427 1.797688 1.737110 1.595142 1.400211 1.701967 1.833060 2.450164 0.552290 0.510784 0.415969 1.290201 1.100097 1.659955 1.124213 1.289561 1.157405 1.237171 1.318557 1.190918 1.424330 1.196073 1.272028 1.133312 1.226538 1.332301 1.246787 1.255795 1.202040 1.146778 1.296012 1.463686 1.619115 1.761941 1.409674 1.486803 1.569714 1.408637 1.450285 1.582314 1.857018 1.926139 1.690065 1.401474 1.487279 1.423992 1.957582 1.561008 1.948580 1.653568 2.022136 1.351115 1.882341 2.003372 1.389178 1.834690 1.807544 2.180685 2.107917 2.038595 2.422544 1.516217 1.761745 1.911182 2.307119 2.360894 1.879888 2.359063 2.960352 2.001943 3.272953 1.942542 2.318348 2.979825 2.301065 2.775359 2.513368 2.362969 2.401971 2.536734 2.549705 2.537002 2.488736 2.822083 2.873498 2.943139 2.719551 2.977973 3.042672 3.018738 2.907581 2.916021 2.589614 2.955957 3.042919 2.910092 2.701167 2.747008 2.819148 2.701439 2.861196 2.734034 2.707175 2.719355 2.787600 3.303828 2.904857 3.549527 4.118177 16.519324 16.514011 16.580297 4.339935 34.055382 57.405298 57.406176 57.404792 57.404291 57.400318 57.402341 57.395070 57.390524 57.375161 57.391142 57.381561 80.073516 80.067513 561.918387</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.955979954207D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3654.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-26T03:53:38.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">Br Cl N N C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">0.100314 -0.013756 -0.215055 0.008537 -0.444095 -0.385434 -0.491981 0.072211 -0.637481 0.318662 -0.365797 -0.348135 -0.185294 -0.195913 -0.175672 0.237818 0.228462 0.233517 0.226009 0.248129 0.251806 0.243043 0.263983 0.235664 0.265226 0.269657 0.255576</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="53">-9.96028 -9.95727 -9.94908 -9.93575 -9.92424 -9.91865 -9.91675 -9.91267 -9.91200 -9.17666 -7.00245 -6.98859 -6.98843 -0.90472 -0.84027 -0.80363 -0.76732 -0.73985 -0.73569 -0.68714 -0.67523 -0.64259 -0.63712 -0.56334 -0.55801 -0.55063 -0.50559 -0.48432 -0.46085 -0.43956 -0.43715 -0.42345 -0.40101 -0.39996 -0.38303 -0.38196 -0.37522 -0.37168 -0.35184 -0.34727 -0.33960 -0.33552 -0.32471 -0.32113 -0.30188 -0.27935 -0.27301 -0.26476 -0.25253 -0.24585 -0.22384 -0.19813 -0.17793</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="125">-0.05196 -0.04977 -0.03967 -0.01553 -0.00080 0.03513 0.04377 0.05270 0.06467 0.07904 0.08738 0.09287 0.10484 0.12030 0.12139 0.12505 0.13190 0.13579 0.15354 0.15823 0.16877 0.17186 0.17431 0.18456 0.19122 0.19960 0.21216 0.21780 0.22233 0.23549 0.24252 0.25162 0.27612 0.28132 0.28622 0.29232 0.29742 0.30512 0.32368 0.33225 0.34105 0.34676 0.34980 0.35479 0.35572 0.36985 0.37695 0.38737 0.38989 0.39439 0.39864 0.40598 0.41984 0.42577 0.42914 0.43172 0.45369 0.45781 0.47441 0.48102 0.48573 0.51222 0.52457 0.52956 0.54867 0.56377 0.59989 0.61387 0.61998 0.63485 0.65083 0.67406 0.68483 0.70609 0.73362 0.75983 0.77947 0.79915 0.82042 0.84313 0.86966 0.89143 0.91322 0.91728 0.93090 0.95738 0.96942 0.98324 0.99930 1.03453 1.05258 1.06810 1.09346 1.09491 1.09680 1.12831 1.16350 1.17839 1.19537 1.20560 1.25917 1.28485 1.39112 1.39574 1.47738 1.50392 5.88059 5.91105 5.91534 8.04180 8.83195 22.29398 22.43283 22.51197 22.51622 22.55970 22.57383 22.59706 22.63490 22.65714 22.67776 22.76951 31.49530 31.58911 217.71307</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="183">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="183">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="183">-100.69766 -14.03999 -13.98382 -9.98757 -9.96157 -9.96028 -9.95727 -9.94908 -9.93575 -9.92424 -9.91865 -9.91675 -9.91267 -9.91200 -9.17666 -7.00245 -6.98859 -6.98843 -0.90472 -0.84027 -0.80363 -0.76732 -0.73985 -0.73569 -0.68714 -0.67523 -0.64259 -0.63712 -0.56334 -0.55801 -0.55063 -0.50559 -0.48432 -0.46085 -0.43956 -0.43715 -0.42345 -0.40101 -0.39996 -0.38303 -0.38196 -0.37522 -0.37168 -0.35184 -0.34727 -0.33960 -0.33552 -0.32471 -0.32113 -0.30188 -0.27935 -0.27301 -0.26476 -0.25253 -0.24585 -0.22384 -0.19813 -0.17793 -0.05196 -0.04977 -0.03967 -0.01553 -0.00080 0.03513 0.04377 0.05270 0.06467 0.07904 0.08738 0.09287 0.10484 0.12030 0.12139 0.12505 0.13190 0.13579 0.15354 0.15823 0.16877 0.17186 0.17431 0.18456 0.19122 0.19960 0.21216 0.21780 0.22233 0.23549 0.24252 0.25162 0.27612 0.28132 0.28622 0.29232 0.29742 0.30512 0.32368 0.33225 0.34105 0.34676 0.34980 0.35479 0.35572 0.36985 0.37695 0.38737 0.38989 0.39439 0.39864 0.40598 0.41984 0.42577 0.42914 0.43172 0.45369 0.45781 0.47441 0.48102 0.48573 0.51222 0.52457 0.52956 0.54867 0.56377 0.59989 0.61387 0.61998 0.63485 0.65083 0.67406 0.68483 0.70609 0.73362 0.75983 0.77947 0.79915 0.82042 0.84313 0.86966 0.89143 0.91322 0.91728 0.93090 0.95738 0.96942 0.98324 0.99930 1.03453 1.05258 1.06810 1.09346 1.09491 1.09680 1.12831 1.16350 1.17839 1.19537 1.20560 1.25917 1.28485 1.39112 1.39574 1.47738 1.50392 5.88059 5.91105 5.91534 8.04180 8.83195 22.29398 22.43283 22.51197 22.51622 22.55970 22.57383 22.59706 22.63490 22.65714 22.67776 22.76951 31.49530 31.58911 217.71307</array>
                        <matrix cols="183"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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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">7   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">8   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="183">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="183">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="183">1.21320 0.78643 1.26205 1.18918 1.20857 0.45423 0.40902 0.42503 0.02542 0.02191 0.02532 0.74383 1.22403 0.97453 1.01047 1.08691 0.92810 1.78233 1.80274 1.80251 0.22893 0.22769 0.22759 0.66311 0.91911 0.91746 0.57957 0.97781 0.96924 1.15919 0.83111 0.82298 0.67113 0.94965 1.09829 1.03021 0.08801 0.29203 0.19111 1.15943 0.83068 0.85194 0.72711 0.91538 1.02795 1.07241 -0.17216 0.32549 0.31653 1.17428 0.81428 0.72458 0.62461 0.90091 0.90266 0.86217 0.15228 0.18160 0.10741 1.17435 0.81424 0.73494 0.62687 0.75848 0.95078 0.91538 0.04775 0.21777 0.12383 1.17424 0.81419 0.72644 0.64999 0.83548 0.91483 0.93364 0.06146 0.17776 0.21812 1.17450 0.81425 0.77741 0.30642 0.92379 0.79436 0.80297 -0.00656 0.15257 0.13102 1.17423 0.81438 0.73228 0.71243 0.87887 0.90520 0.91326 0.13493 0.17550 0.18038 1.17438 0.81402 0.76140 0.37064 0.87091 0.84739 0.86167 -0.04320 0.03472 -0.06542 1.17450 0.81387 0.73858 0.73772 0.88339 0.81699 0.82605 0.09285 0.14249 0.13412 1.17437 0.81408 0.75145 0.54035 0.90536 0.83666 0.87354 0.03559 0.21391 0.20744 1.17436 0.81404 0.75344 0.51293 0.89494 0.84661 0.88304 0.00993 0.14087 0.15631 1.17438 0.81411 0.75321 0.51452 0.91693 0.84016 0.86016 0.04516 0.18040 0.11044 1.17446 0.81403 0.74492 0.65778 0.74546 0.89072 0.90599 -0.03619 0.14342 0.08279 0.51372 0.25408 0.51435 0.25272 0.51368 0.25704 0.51547 0.26079 0.50915 0.24023 0.51064 0.23352 0.50885 0.24350 0.50981 0.22550 0.51151 0.26583 0.51212 0.23114 0.50853 0.22049 0.51155 0.23444</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">Br Cl N N C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.020345 -0.065958 -0.133694 -0.054744 -0.444778 -0.364383 -0.506158 0.129283 -0.621445 0.373491 -0.360555 -0.352734 -0.186463 -0.209470 -0.123388 0.232202 0.232925 0.229280 0.223741 0.250620 0.255838 0.247653 0.264693 0.222655 0.256740 0.270985 0.254008</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">2.03414215e+00 -1.06754496e+00 -4.92384786e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">5.1703 -2.7134 -1.2515</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.9717</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-101.8367 -104.2534 -102.2951</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.0975 -3.6701 -1.4481</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">0.9584 -1.4583 0.4999 -1.0975 -3.6701 -1.4481</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">227.6132 -37.7198 53.4138 45.5217 -8.9939 13.7353 39.8117 -19.8487 14.9317 11.5443</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5271.1429 -820.0620 -784.0435 44.1471 104.4313 61.0472 104.8420 102.7240 85.6118 -969.0218 -953.7853 -249.3992 7.6415 18.5861 26.7192</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">-1008.4906862</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.367E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.411E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">0.7125131,-1.0842076,0.3716945,-0.8159659,-2.7286413,-1.0766035</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H12Br1Cl1N2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.0341421 -1.067545 -0.4923848</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="-0.26520695"
                        y3="2.06562741"
                        z3="-1.54005044">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000013860 -0.000005335 -0.000013615</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000016492 -0.000001767 -0.000007698</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000004137 -0.000016041 -0.000002911</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000017696 -0.000043007 -0.000038557</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000006109 0.000015850 -0.000000053</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000002933 -0.000011291 0.000007823</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000014244 -0.000013277 -0.000012404</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000003355 0.000029859 0.000019707</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000011461 -0.000000659 0.000033239</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000015963 -0.000006904 0.000028738</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000008771 0.000015441 -0.000026860</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000021250 0.000029632 -0.000006357</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000004120 0.000000598 -0.000011785</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000026589 0.000010786 -0.000007005</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000025562 -0.000004859 0.000012712</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000000467 -0.000001875 -0.000002105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000004254 0.000002920 0.000006331</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000006334 -0.000010129 0.000000218</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000001382 -0.000005181 0.000013984</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002432 0.000005623 -0.000012746</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000625 0.000019507 -0.000002899</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000008818 -0.000015345 -0.000001863</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000002517 -0.000003883 0.000007121</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000052 -0.000008456 0.000012979</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000004957 0.000015421 0.000006576</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000001586 -0.000011291 -0.000011172</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000003704 0.000013665 0.000008603</array>
                     </property>
                  </atom>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-5.21487306"
                        y3="-0.28190744"
                        z3="-0.05344653"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.04023434"
                        y3="-0.85016365"
                        z3="-0.72337449"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.73453558"
                        y3="0.33344076"
                        z3="0.98972481"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.23051663"
                        y3="-0.31603889"
                        z3="0.04562759"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.44892448"
                        y3="-0.84607975"
                        z3="-1.18479013"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.18825496"
                        y3="0.55567705"
                        z3="0.78979952"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.83104784"
                        y3="-0.00312618"
                        z3="0.35943972"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.01559616"
                        y3="-1.5539986"
                        z3="-1.49930425"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.60696953"
                        y3="0.13255557"
                        z3="0.65823288"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.28592418"
                        y3="0.84786221"
                        z3="-0.37885173"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.42423444"
                        y3="-0.70508862"
                        z3="1.48146528"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.67241566"
                        y3="0.7352984"
                        z3="-0.60272139"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.80978475"
                        y3="-0.84342645"
                        z3="1.27477898"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.41815058"
                        y3="-0.12155069"
                        z3="0.22889384"/>
                  <atom elementType="H"
                        id="a16"
                        x3="5.13116924"
                        y3="0.24720424"
                        z3="-0.24781522"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.54634145"
                        y3="-1.16183203"
                        z3="0.68109753"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.56929226"
                        y3="-0.18208423"
                        z3="-2.06689369"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.75662796"
                        y3="-1.86563216"
                        z3="-1.48252511"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.23746689"
                        y3="1.61624576"
                        z3="0.47922927"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.28311986"
                        y3="0.5307979"
                        z3="1.88632475"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.69333492"
                        y3="-0.97269542"
                        z3="-2.38585985"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.13050846"
                        y3="-1.74916282"
                        z3="-0.87552562"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.4185177"
                        y3="-2.52426282"
                        z3="-1.8424027"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.93386554"
                        y3="-1.23999496"
                        z3="2.30063906"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.15609945"
                        y3="1.30189474"
                        z3="-1.40216702"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.40516657"
                        y3="-1.49596132"
                        z3="1.91967593"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">275.48809999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H12BrClN2/c1-15-6-2-3-11(15)14-10-5-4-8(13)7-9(10)12/h4-5,7H,2-3,6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,5,7,14,12,6,13,15,11,10,8,1,2,4,3/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:27BrClNN2CCCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s5;s5;s3s4s7;s3;s4;s1s10;s10;s11;s12;s2s13s14;s5;s5;s6;s6;s7;s7;s9;s9;s9;s12;s13;s14;/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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000213773</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Nov-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H12BrClN2)]</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="-0.26521"
                        y3="2.06563"
                        z3="-1.54005"/>
                  <atom elementType="Cl"
                        id="a2"
                        x3="-5.21487"
                        y3="-0.28191"
                        z3="-0.05345"/>
                  <atom elementType="N"
                        id="a3"
                        x3="2.04023"
                        y3="-0.85016"
                        z3="-0.72337"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.73454"
                        y3="0.33344"
                        z3="0.98973"/>
                  <atom elementType="C"
                        id="a5"
                        x3="4.23052"
                        y3="-0.31604"
                        z3="0.04563"/>
                  <atom elementType="C"
                        id="a6"
                        x3="3.44892"
                        y3="-0.84608"
                        z3="-1.18479"/>
                  <atom elementType="C"
                        id="a7"
                        x3="3.18825"
                        y3="0.55568"
                        z3="0.7898"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.83105"
                        y3="-0.00313"
                        z3="0.35944"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.0156"
                        y3="-1.5540"
                        z3="-1.4993"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.60697"
                        y3="0.13256"
                        z3="0.65823"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.28592"
                        y3="0.84786"
                        z3="-0.37885"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.42423"
                        y3="-0.70509"
                        z3="1.48147"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.67242"
                        y3="0.7353"
                        z3="-0.60272"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.80979"
                        y3="-0.84343"
                        z3="1.27478"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.41815"
                        y3="-0.12155"
                        z3="0.22889"/>
                  <atom elementType="H"
                        id="a16"
                        x3="5.13117"
                        y3="0.2472"
                        z3="-0.24782"/>
                  <atom elementType="H"
                        id="a17"
                        x3="4.54634"
                        y3="-1.16183"
                        z3="0.6811"/>
                  <atom elementType="H"
                        id="a18"
                        x3="3.56929"
                        y3="-0.18208"
                        z3="-2.06689"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.75663"
                        y3="-1.86563"
                        z3="-1.48253"/>
                  <atom elementType="H"
                        id="a20"
                        x3="3.23747"
                        y3="1.61625"
                        z3="0.47923"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.28312"
                        y3="0.5308"
                        z3="1.88633"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.69334"
                        y3="-0.9727"
                        z3="-2.38586"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.13051"
                        y3="-1.74916"
                        z3="-0.87553"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.41852"
                        y3="-2.52426"
                        z3="-1.8424"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-0.93387"
                        y3="-1.2400"
                        z3="2.30064"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.1561"
                        y3="1.3019"
                        z3="-1.40217"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.40517"
                        y3="-1.49596"
                        z3="1.91968"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
               </bondArray>
               <formula concise="C11H12BrClN2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">275.48809999999986</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/C11H12BrClN2/c1-15-6-2-3-11(15)14-10-5-4-8(13)7-9(10)12/h4-5,7H,2-3,6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,5,7,14,12,6,13,15,11,10,8,1,2,4,3/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:27BrClNN2CCCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s5;s5;s3s4s7;s3;s4;s1s10;s10;s11;s12;s2s13s14;s5;s5;s6;s6;s7;s7;s9;s9;s9;s12;s13;s14;/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-20090.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=000213773-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000213773</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">79 35 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">78.9183361 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">3 3 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000319 0.000066 0.112912 0.027994</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.563743e-05</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1003.4507373978</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">183</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">415</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">183</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">58</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">58</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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="-0.265207"
                                 y3="2.065627"
                                 z3="-1.54005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="-5.214873"
                                 y3="-0.281907"
                                 z3="-0.053447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="2.040234"
                                 y3="-0.850164"
                                 z3="-0.723374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.734536"
                                 y3="0.333441"
                                 z3="0.989725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.230517"
                                 y3="-0.316039"
                                 z3="0.045628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.448924"
                                 y3="-0.84608"
                                 z3="-1.18479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.188255"
                                 y3="0.555677"
                                 z3="0.7898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.831048"
                                 y3="-0.003126"
                                 z3="0.35944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.015596"
                                 y3="-1.553999"
                                 z3="-1.499304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.60697"
                                 y3="0.132556"
                                 z3="0.658233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.285924"
                                 y3="0.847862"
                                 z3="-0.378852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.424234"
                                 y3="-0.705089"
                                 z3="1.481465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.672416"
                                 y3="0.735298"
                                 z3="-0.602721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.809785"
                                 y3="-0.843426"
                                 z3="1.274779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.418151"
                                 y3="-0.121551"
                                 z3="0.228894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="5.131169"
                                 y3="0.247204"
                                 z3="-0.247815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="4.546341"
                                 y3="-1.161832"
                                 z3="0.681098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.569292"
                                 y3="-0.182084"
                                 z3="-2.066894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.756628"
                                 y3="-1.865632"
                                 z3="-1.482525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.237467"
                                 y3="1.616246"
                                 z3="0.479229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="3.28312"
                                 y3="0.530798"
                                 z3="1.886325">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.693335"
                                 y3="-0.972695"
                                 z3="-2.38586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.130508"
                                 y3="-1.749163"
                                 z3="-0.875526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.418518"
                                 y3="-2.524263"
                                 z3="-1.842403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-0.933866"
                                 y3="-1.239995"
                                 z3="2.300639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.156099"
                                 y3="1.301895"
                                 z3="-1.402167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.405167"
                                 y3="-1.495961"
                                 z3="1.919676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                        </bondArray>
                        <formula concise="C11H12BrClN2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">275.48809999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H12BrClN2/c1-15-6-2-3-11(15)14-10-5-4-8(13)7-9(10)12/h4-5,7H,2-3,6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,5,7,14,12,6,13,15,11,10,8,1,2,4,3/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:27BrClNN2CCCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s5;s5;s3s4s7;s3;s4;s1s10;s10;s11;s12;s2s13s14;s5;s5;s6;s6;s7;s7;s9;s9;s9;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 5.676275 0.000000 3.805766 7.308098 0.000000 3.224859 6.071435 2.457738 0.000000 5.329000 9.445971 2.382015 3.678998 0.000000 4.732760 8.755547 1.482339 3.672559 1.551051 0.000000 4.431089 8.486765 2.363057 2.471861 1.549190 2.435544 0.000000 3.504581 7.063512 1.390582 1.308769 2.440050 2.390134 1.529536 0.000000 3.839767 6.521308 1.465378 3.136350 3.775590 2.553655 3.796206 2.554427 0.000000 2.947204 4.680923 3.143607 1.396381 4.896713 4.561221 3.821004 2.460004 3.183104 0.000000 1.968044 4.101086 3.750375 2.493971 5.653846 5.092913 4.633508 3.314328 3.510177 1.431149 0.000000 4.260254 4.111445 4.109124 2.445535 5.847153 5.556659 4.831458 3.514051 3.944414 1.430832 2.427255 0.000000 2.905687 2.792937 4.973662 3.782155 7.012571 6.349044 6.026512 4.663927 4.432401 2.493866 1.408953 2.824271 0.000000 4.781289 2.804271 5.245507 3.745462 7.166226 6.724651 6.178121 4.804298 4.778492 2.486979 2.813735 1.407696 2.456877 0.000000 4.225395 1.825826 5.588529 4.246256 7.653335 7.048416 6.664672 5.252157 4.969576 2.855108 2.419816 2.425934 1.407798 1.408932 0.000000 5.839299 10.361386 3.314250 4.568296 1.102055 2.214304 2.224121 3.364851 4.663529 5.810362 6.446475 6.846209 7.826885 8.158831 8.570537 0.000000 6.204916 9.828282 2.889680 4.106209 1.104053 2.187593 2.192271 2.969660 4.168226 5.313434 6.259208 6.041272 7.573490 7.386909 8.044862 1.786137 0.000000 4.475841 9.012518 2.142287 4.200539 2.217636 1.110624 2.974925 2.990086 2.953925 4.996647 5.242461 6.148145 6.476443 7.231651 7.355180 2.435733 3.076685 0.000000 5.624346 9.221620 2.133892 4.481181 2.227344 1.105809 3.368864 3.251096 2.758741 5.255149 5.831679 6.080578 6.990815 7.194818 7.579461 2.806768 2.408370 1.791903 0.000000 4.067942 8.679215 2.993793 2.858471 2.215374 2.979383 1.106202 2.148192 4.347615 4.124691 4.667739 5.303256 6.072347 6.576636 6.883303 2.447238 3.077600 3.134779 4.030072 0.000000 5.165885 8.754375 3.203490 2.708897 2.236707 3.369723 1.100902 2.173699 4.577175 4.098732 5.109571 4.883698 6.457986 6.275824 6.933951 2.837299 2.431727 4.027162 4.161278 1.777695 0.000000 3.296301 6.389387 2.143131 3.619705 4.342233 3.008633 4.318028 3.125880 1.108038 3.489825 3.355589 4.417229 4.174339 5.068416 4.946282 5.074816 4.928251 2.999656 3.316190 4.624279 5.217187 0.000000 3.892404 5.603727 2.116224 2.860289 4.439870 3.452982 4.175574 2.732329 1.100258 2.537155 2.999584 3.010435 3.755443 3.753597 4.057320 5.420896 4.718858 3.962364 3.678418 4.776456 4.771269 1.789074 0.000000 4.898310 7.227060 2.107454 4.081085 4.043297 2.715014 4.421141 3.372599 1.105204 4.173065 4.563684 4.736954 5.375620 5.515486 5.784174 4.899747 4.243531 3.187794 2.455619 5.083539 5.168515 1.796830 1.787345 0.000000 5.111275 4.978622 4.259330 2.641545 5.710483 5.613576 4.743306 3.597617 4.282355 2.165238 3.415079 1.094363 3.918397 2.174564 3.422677 6.744704 5.715041 6.361836 6.058423 5.373608 4.592421 4.968149 3.388240 4.934354 0.000000 2.993252 2.926777 5.665156 4.668628 7.699085 6.948912 6.753694 5.447749 5.056541 3.480037 2.179650 3.916973 1.092747 3.447952 2.180649 8.433488 8.350900 6.919172 7.604307 6.672043 7.271335 4.578161 4.515317 5.980001 5.011018 0.000000 5.874858 2.939758 6.087295 4.620461 7.950342 7.552392 6.997075 5.663995 5.588912 3.474653 3.907420 2.177522 3.446437 1.093697 2.178971 8.978066 8.054328 8.140153 7.937439 7.475648 6.988709 5.967342 4.514229 6.203111 2.513559 4.350250 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H12BrClN2</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="-0.142943"
                                 y3="2.125415"
                                 z3="-0.127786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="Cl"
                                 id="a2"
                                 x3="4.858917"
                                 y3="-0.502819"
                                 z3="0.414327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-2.431123"
                                 y3="-0.749088"
                                 z3="0.86485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.003328"
                                 y3="-0.814978"
                                 z3="-1.134534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-4.560696"
                                 y3="-0.853995"
                                 z3="-0.197179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-3.866094"
                                 y3="-0.504671"
                                 z3="1.144931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.461556"
                                 y3="-0.585638"
                                 z3="-1.255416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.142121"
                                 y3="-0.729469"
                                 z3="-0.495228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.467471"
                                 y3="-0.80719"
                                 z3="1.967272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.311567"
                                 y3="-0.735361"
                                 z3="-0.671292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.932893"
                                 y3="0.481696"
                                 z3="-0.245954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.168057"
                                 y3="-1.877676"
                                 z3="-0.765209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.300711"
                                 y3="0.567219"
                                 z3="0.081012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.535679"
                                 y3="-1.823077"
                                 z3="-0.436215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.086096"
                                 y3="-0.597429"
                                 z3="-0.012049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-5.47046"
                                 y3="-0.253835"
                                 z3="-0.36047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-4.846939"
                                 y3="-1.920274"
                                 z3="-0.203984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-4.033252"
                                 y3="0.55512"
                                 z3="1.431965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-4.20587"
                                 y3="-1.141233"
                                 z3="1.982879">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.516031"
                                 y3="0.443332"
                                 z3="-1.657829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-3.4869"
                                 y3="-1.274685"
                                 z3="-2.113645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.194337"
                                 y3="0.202059"
                                 z3="2.334098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.54727"
                                 y3="-1.316561"
                                 z3="1.644256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-1.904478"
                                 y3="-1.379723"
                                 z3="2.805547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="0.723519"
                                 y3="-2.81384"
                                 z3="-1.116798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.740261"
                                 y3="1.516347"
                                 z3="0.397313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="3.161934"
                                 y3="-2.716289"
                                 z3="-0.514639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a15" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a9 a22" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a25" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a26" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                        </bondArray>
                        <formula concise="C11H12BrClN2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">275.48809999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H12BrClN2/c1-15-6-2-3-11(15)14-10-5-4-8(13)7-9(10)12/h4-5,7H,2-3,6H2,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,5,7,14,12,6,13,15,11,10,8,1,2,4,3/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:27BrClNN2CCCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s5;s5;s3s4s7;s3;s4;s1s10;s10;s11;s12;s2s13s14;s5;s5;s6;s6;s7;s7;s9;s9;s9;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.7171047 0.2337619 0.1995319</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= 6903 NPrTT= 34005 LenC2= 6278 LenP2D= 20976.</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= 183 RedAO= T EigKep= 6.22D-04 NBF= 183</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 183 1.00D-06 EigRej= -1.00D+00 NBFU= 183</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= 178 179 179 179 179 MxSgAt= 27 MxSgA2= 27.</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">-1008.25026193366</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1008.26678945394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016527520286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1008.39259060476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.125801150813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1007.88919134718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.503399257578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1008.43896897412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.549777626943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1008.48851863401</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.049549659887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1008.49053682938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002018195373</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1008.49064617657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000109347190</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1008.49068907020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042893626</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1008.49069324067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004170478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1008.49069341967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000178998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1008.49069345496</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000035288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1008.49069346022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1008.49069346086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000642</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1008.49069346090</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1008.49069346091</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">-1008.49069346</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">9.955979487632e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.369400922103e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.361861542481e+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=144970093.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      121567 IEndB=      121567 NGot=   402653184 MDV=   260797752</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   260797752 LenY=   260763822</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=  16836 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=    27.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     28 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=111111111111111111111111111</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= 402652727 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=144856725.</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= 16836 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 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">83 vectors produced by pass 0 Test12= 8.63D-15 1.19D-09 XBig12= 4.42D+02 1.36D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 83 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 1 Test12= 8.63D-15 1.19D-09 XBig12= 8.05D+01 2.68D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 8.63D-15 1.19D-09 XBig12= 6.53D-01 1.36D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 8.63D-15 1.19D-09 XBig12= 8.69D-04 3.67D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">58 vectors produced by pass 4 Test12= 8.63D-15 1.19D-09 XBig12= 1.54D-07 3.35D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 8.63D-15 1.19D-09 XBig12= 9.71D-12 4.21D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 8.63D-15 1.19D-09 XBig12= 1.66D-15 5.56D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 394 with 84 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 162.35 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">239.113 -12.741 142.660 5.806 9.132 105.288</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">398.736 -31.823 273.508 18.402 30.337 189.168</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">PT1448.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-11-26T04:00:18.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="58">-100.69767 -14.03998 -13.98382 -9.98756 -9.96157 -9.96029 -9.95727 -9.94907 -9.93575 -9.92424 -9.91865 -9.91675 -9.91267 -9.91200 -9.17666 -7.00245 -6.98859 -6.98844 -0.90471 -0.84026 -0.80363 -0.76733 -0.73985 -0.73569 -0.68714 -0.67524 -0.64259 -0.63711 -0.56333 -0.55801 -0.55063 -0.50559 -0.48432 -0.46084 -0.43955 -0.43715 -0.42345 -0.40101 -0.39995 -0.38304 -0.38195 -0.37522 -0.37167 -0.35184 -0.34726 -0.33960 -0.33552 -0.32471 -0.32113 -0.30188 -0.27935 -0.27301 -0.26476 -0.25256 -0.24586 -0.22385 -0.19812 -0.17793</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="125">-0.05196 -0.04978 -0.03967 -0.01552 -0.00080 0.03513 0.04377 0.05267 0.06466 0.07906 0.08738 0.09286 0.10485 0.12031 0.12139 0.12506 0.13190 0.13580 0.15355 0.15825 0.16875 0.17188 0.17433 0.18457 0.19120 0.19962 0.21218 0.21780 0.22233 0.23550 0.24253 0.25164 0.27613 0.28134 0.28621 0.29234 0.29745 0.30513 0.32367 0.33228 0.34106 0.34676 0.34983 0.35480 0.35572 0.36984 0.37695 0.38737 0.38990 0.39440 0.39867 0.40601 0.41987 0.42578 0.42916 0.43172 0.45368 0.45781 0.47438 0.48097 0.48573 0.51221 0.52457 0.52956 0.54866 0.56376 0.59988 0.61386 0.61999 0.63486 0.65081 0.67404 0.68483 0.70607 0.73359 0.75983 0.77945 0.79917 0.82042 0.84315 0.86968 0.89143 0.91320 0.91728 0.93091 0.95738 0.96942 0.98324 0.99929 1.03455 1.05257 1.06810 1.09345 1.09493 1.09677 1.12830 1.16351 1.17841 1.19538 1.20558 1.25916 1.28485 1.39113 1.39573 1.47738 1.50392 5.88058 5.91104 5.91533 8.04171 8.83193 22.29398 22.43283 22.51197 22.51623 22.55971 22.57384 22.59707 22.63490 22.65715 22.67776 22.76951 31.49531 31.58912 217.71307</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="27">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="27">Br Cl N N C C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="27">-0.020380 -0.065968 -0.133835 -0.054713 -0.444759 -0.364240 -0.506219 0.129235 -0.621307 0.373414 -0.360294 -0.352813 -0.186355 -0.209585 -0.123372 0.232196 0.232886 0.229251 0.223730 0.250626 0.255833 0.247628 0.264652 0.222618 0.256752 0.270968 0.254050</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">Br Cl N N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.020380 -0.065968 -0.133835 -0.054713 0.020323 0.088741 0.000239 0.129235 0.113591 0.373414 -0.360294 -0.096061 0.084613 0.044465 -0.123372</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">-2.07544404e+00 -6.04581867e-01 9.19958335e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.39112817e+02 -1.27411496e+01 1.42659563e+02 5.80630135e+00 9.13204501e+00 1.05287652e+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">-7.1328 0.0008 0.0015 0.0016 5.5653 7.6918 30.0598 37.8647 63.3844</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="75">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="75">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="75">29.8838 37.8251 63.3745 111.3474 120.5118 135.8125 151.6730 154.4985 158.7156 216.5526 235.6074 261.3807 302.7462 315.8222 348.8460 430.1020 440.1312 470.8624 522.4322 554.2337 592.4066 616.0362 646.6704 660.0051 701.0761 717.0475 811.7607 834.1188 851.5332 863.1978 888.6252 933.7417 939.4414 973.7896 1005.9148 1049.6619 1070.3606 1077.7109 1107.3632 1117.9743 1126.6339 1163.0159 1190.9576 1216.0571 1227.5233 1238.4534 1264.0621 1291.1478 1300.7351 1319.4238 1321.8233 1381.6040 1397.1540 1442.2772 1447.9662 1458.1706 1472.1369 1474.8921 1485.4099 1503.9233 1538.9865 1581.6317 1697.6066 2951.9742 2969.8570 3012.4060 3018.8150 3034.3680 3049.3256 3087.6630 3101.1884 3114.3201 3151.9934 3174.1421 3177.5088</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="75">5.7828 5.4961 3.9015 2.4321 4.3417 1.7084 9.0575 1.9742 2.8275 2.7773 8.5244 4.7353 5.2120 8.2706 3.6439 3.7357 5.3981 4.2433 4.3339 3.5282 4.4264 4.5490 5.4000 4.0974 4.1264 4.2788 1.4896 3.8988 2.0115 1.3779 1.5283 2.3677 1.3373 2.3154 4.3620 2.3086 1.6072 2.3372 2.0219 1.3252 1.4245 1.3186 1.7824 1.3170 1.6681 1.7166 1.9829 1.8740 1.5395 3.1579 1.7876 4.6553 2.3669 1.9971 1.4228 1.1294 1.0484 1.0883 1.0759 1.1576 8.1627 7.2275 10.3509 1.0651 1.0402 1.0661 1.0742 1.0859 1.0978 1.0994 1.1017 1.0972 1.0881 1.0961 1.0941</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="75">0.0030 0.0046 0.0092 0.0178 0.0372 0.0186 0.1228 0.0278 0.0420 0.0767 0.2788 0.1906 0.2815 0.4860 0.2613 0.4072 0.6161 0.5543 0.6969 0.6385 0.9153 1.0171 1.3305 1.0516 1.1950 1.2962 0.5783 1.5982 0.8594 0.6049 0.7111 1.2163 0.6954 1.2936 2.6005 1.4986 1.0849 1.5994 1.4608 0.9759 1.0653 1.0508 1.4895 1.1475 1.4809 1.5513 1.8667 1.8406 1.5347 3.2391 1.8402 5.2355 2.7222 2.4476 1.7576 1.4149 1.3386 1.3948 1.3987 1.5426 11.3908 10.6525 17.5752 5.4684 5.4057 5.7001 5.7680 5.8911 6.0142 6.1755 6.2428 6.2698 6.3695 6.5064 6.5083</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="75">0.9450 0.9962 0.5143 0.4496 0.9816 0.2629 0.1808 0.3309 0.7865 8.8706 0.1285 3.1829 2.1375 4.3742 3.5061 7.2222 3.3021 3.7681 15.2391 15.6835 4.7057 28.7308 1.6919 33.2578 12.6725 15.4126 45.3608 4.4999 8.4005 19.8014 8.5594 3.6557 0.3565 83.5201 33.5681 16.0659 0.5862 31.2478 18.1399 4.1969 0.4700 4.0658 20.0164 18.7403 1.5945 35.4116 2.2636 78.6842 2.3325 15.0157 5.3246 6.0418 33.6186 72.7104 124.5893 4.9541 15.6734 16.5854 10.6101 28.7141 6.7614 20.8449 926.4825 66.6687 56.2765 15.5463 15.9705 61.7561 28.1915 16.1599 27.2930 10.6264 3.6793 3.6868 1.5665</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="27">35 17 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        x3="2.040234"
                        y3="-0.850164"
                        z3="-0.723374"/>
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                        id="a4"
                        x3="0.734536"
                        y3="0.333441"
                        z3="0.989725"/>
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                        id="a5"
                        x3="4.230517"
                        y3="-0.316039"
                        z3="0.045628"/>
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                        x3="3.448924"
                        y3="-0.84608"
                        z3="-1.18479"/>
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                        x3="3.188255"
                        y3="0.555677"
                        z3="0.7898"/>
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                        x3="1.831048"
                        y3="-0.003126"
                        z3="0.35944"/>
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                        x3="1.015596"
                        y3="-1.553999"
                        z3="-1.499304"/>
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                        id="a10"
                        x3="-0.60697"
                        y3="0.132556"
                        z3="0.658233"/>
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                        id="a11"
                        x3="-1.285924"
                        y3="0.847862"
                        z3="-0.378852"/>
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                        id="a12"
                        x3="-1.424234"
                        y3="-0.705089"
                        z3="1.481465"/>
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                        id="a13"
                        x3="-2.672416"
                        y3="0.735298"
                        z3="-0.602721"/>
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                        id="a14"
                        x3="-2.809785"
                        y3="-0.843426"
                        z3="1.274779"/>
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                        id="a15"
                        x3="-3.418151"
                        y3="-0.121551"
                        z3="0.228894"/>
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                        id="a16"
                        x3="5.131169"
                        y3="0.247204"
                        z3="-0.247815"/>
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                        id="a17"
                        x3="4.546341"
                        y3="-1.161832"
                        z3="0.681098"/>
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                        id="a18"
                        x3="3.569292"
                        y3="-0.182084"
                        z3="-2.066894"/>
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                        id="a19"
                        x3="3.756628"
                        y3="-1.865632"
                        z3="-1.482525"/>
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                        id="a20"
                        x3="3.237467"
                        y3="1.616246"
                        z3="0.479229"/>
                  <atom elementType="H"
                        id="a21"
                        x3="3.28312"
                        y3="0.530798"
                        z3="1.886325"/>
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                        id="a22"
                        x3="0.693335"
                        y3="-0.972695"
                        z3="-2.38586"/>
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                        id="a23"
                        x3="0.130508"
                        y3="-1.749163"
                        z3="-0.875526"/>
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                        id="a24"
                        x3="1.418518"
                        y3="-2.524263"
                        z3="-1.842403"/>
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                        id="a25"
                        x3="-0.933866"
                        y3="-1.239995"
                        z3="2.300639"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.156099"
                        y3="1.301895"
                        z3="-1.402167"/>
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                        id="a27"
                        x3="-3.405167"
                        y3="-1.495961"
                        z3="1.919676"/>
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               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a15" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a9 a22" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a25" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a26" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">275.48809999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H12BrClN2/c1-15-6-2-3-11(15)14-10-5-4-8(13)7-9(10)12/h4-5,7H,2-3,6H2,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:9,5,7,14,12,6,13,15,11,10,8,1,2,4,3/CRV:4.3,5.3,7.3,8.3,9.3,10.3,11.3,14.2/rA:27BrClNN2CCCC3CC3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s3s5;s5;s3s4s7;s3;s4;s1s10;s10;s11;s12;s2s13s14;s5;s5;s6;s6;s7;s7;s9;s9;s9;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
