<?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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000134220</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="Br"
                        id="a1"
                        x3="0.7343"
                        y3="4.7641"
                        z3="-0.1407"/>
                  <atom elementType="P" id="a2" x3="3.9275" y3="0.8779" z3="0.1897"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.3375"
                        y3="-1.5745"
                        z3="0.9837"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.8433"
                        y3="-4.3909"
                        z3="-0.1047"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.6136"
                        y3="-0.0043"
                        z3="0.5281"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.6912"
                        y3="-2.1150"
                        z3="0.4485"/>
                  <atom elementType="O"
                        id="a7"
                        x3="3.5622"
                        y3="1.5870"
                        z3="-1.2170"/>
                  <atom elementType="O"
                        id="a8"
                        x3="5.0154"
                        y3="-0.2426"
                        z3="-0.2300"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-4.1357"
                        y3="2.4086"
                        z3="-0.2188"/>
                  <atom elementType="O"
                        id="a10"
                        x3="4.3655"
                        y3="1.8084"
                        z3="1.2827"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-1.7444"
                        y3="-0.8519"
                        z3="0.1974"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-3.8928"
                        y3="0.1446"
                        z3="0.1150"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.9044"
                        y3="-3.1111"
                        z3="-0.7305"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.4639"
                        y3="-2.0840"
                        z3="0.2440"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.4952"
                        y3="-2.6058"
                        z3="-0.9940"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.8771"
                        y3="-1.9846"
                        z3="0.3396"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.1357"
                        y3="-0.9089"
                        z3="-0.4544"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.2033"
                        y3="0.4114"
                        z3="-0.0088"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.1426"
                        y3="-1.0259"
                        z3="0.2676"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.9220"
                        y3="1.5329"
                        z3="-0.1545"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.4074"
                        y3="1.4273"
                        z3="-0.0926"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.2982"
                        y3="2.8137"
                        z3="-0.3660"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-0.0937"
                        y3="3.1236"
                        z3="0.1159"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.5055"
                        y3="-3.2169"
                        z3="-1.6386"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.1493"
                        y3="-2.5316"
                        z3="0.9723"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.4709"
                        y3="-1.8499"
                        z3="-1.7884"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.2042"
                        y3="-3.3846"
                        z3="-1.2921"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.3452"
                        y3="-2.7372"
                        z3="0.9852"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.4612"
                        y3="-0.3707"
                        z3="-1.1243"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.9654"
                        y3="-1.2835"
                        z3="-1.0628"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.4278"
                        y3="-5.0034"
                        z3="-0.7354"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-0.1281"
                        y3="0.4558"
                        z3="-0.0606"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.9029"
                        y3="0.0431"
                        z3="0.1613"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.8570"
                        y3="3.5428"
                        z3="-0.9467"/>
                  <atom elementType="H"
                        id="a35"
                        x3="4.1902"
                        y3="2.2372"
                        z3="-1.5979"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.9413"
                        y3="0.0345"
                        z3="-0.3979"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.5110"
                        y3="2.4574"
                        z3="0.7186"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a8 a36" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
               </bondArray>
               <formula concise="C 11 H 14 Br 1 N 2 O 8 P 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">399.00406099999987</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/C11H14BrN2O8P/c12-2-1-6-4-14(11(17)13-10(6)16)9-3-7(15)8(22-9)5-21-23(18,19)20/h1-2,4,7-9,13,15,18-19H,3,5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,15,18,17,20,13,14,16,21,19,1,12,11,4,9,6,7,8,10,5,3,2/E:(18,19)/CRV:1.3,2.3,4.3,6.3,10.3,11.3,16.1,17.1,20.1,23.4/rA:37BrP4OOOO1OOO1O1NNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2;;s2;s2;;s2;;;s4;s3s13;s13;s3s11s15;s5s14;s11;s6s11s12;s18;s9s12s20;s20;s1s22;s13;s14;s15;s15;s16;s17;s17;s4;s18;s12;s22;s7;s8;s23;/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-31276.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=000134220.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000134220</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">79 31 16 16 16 16 16 16 16 16 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">78.9183361 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">3 1 0 0 0 0 0 0 0 0 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 2 2 2 2 3 3 4 4 5 6 7 8 9 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 17 18 18 20 20 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">23 5 7 8 10 14 16 13 31 17 19 35 36 21 16 18 19 19 21 33 14 15 24 17 25 16 26 27 28 29 30 20 32 21 22 23 34 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.8554 1.6184 1.6171 1.6172 1.5008 1.4407 1.4347 1.4259 0.9724 1.4184 1.2328 0.9809 0.981 1.2285 1.4337 1.3897 1.4107 1.3986 1.3871 1.0162 1.5224 1.5112 1.0941 1.5231 1.0957 1.5199 1.0968 1.0946 1.0965 1.0924 1.0949 1.34 1.0774 1.4904 1.4402 1.3338 1.0868 1.0829</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="65">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">5 5 5 7 7 8 14 13 2 2 2 16 16 18 19 19 21 4 4 4 14 14 15 3 3 3 13 13 17 13 13 13 16 16 26 3 3 3 11 11 15 5 5 5 14 14 29 11 11 20 6 6 11 18 18 21 9 9 12 20 20 23 1 1 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">2 2 2 2 2 2 3 4 5 7 8 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">7 8 10 8 10 10 16 31 17 35 36 18 19 19 21 33 33 14 15 24 15 24 24 13 17 25 17 25 25 16 26 27 26 27 27 11 15 28 15 28 28 14 29 30 29 30 30 20 32 32 11 12 12 21 22 22 12 20 20 23 34 34 22 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">103.7405 102.8693 115.0012 103.299 115.3141 114.9783 109.2883 107.3969 118.4466 118.9345 118.9251 119.8268 119.8143 120.3589 127.0516 116.3967 116.5517 109.8982 109.6912 107.5178 103.0856 113.2413 113.3552 106.2553 107.9046 106.9942 112.8982 112.3196 110.1234 102.4963 109.6461 114.1732 111.0619 111.5307 107.9057 109.3197 107.3387 107.0543 112.8222 110.0241 110.0807 108.8454 108.5776 110.3502 112.889 108.969 107.1986 124.6202 115.6698 119.7066 123.8699 121.1081 115.022 118.0815 121.8679 120.0506 123.1316 122.0026 114.8657 123.0034 116.8965 120.1 123.9484 111.8206 124.2218</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="95">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">7 8 10 5 8 10 5 7 10 16 16 16 14 14 14 31 31 31 2 2 2 18 18 18 19 19 19 16 16 19 19 16 16 18 18 21 21 33 33 19 19 33 33 4 4 4 15 15 15 24 24 24 4 4 4 14 14 14 24 24 24 3 3 3 13 13 13 25 25 25 13 13 13 26 26 26 27 27 27 11 11 32 32 18 18 22 22 18 18 21 21 20 20 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">5 5 5 7 7 7 8 8 8 14 14 14 16 16 16 13 13 13 17 17 17 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">17 17 17 35 35 35 36 36 36 13 17 25 11 15 28 14 15 24 14 29 30 3 15 28 3 15 28 20 32 20 32 6 12 6 12 6 11 6 11 9 20 9 20 3 17 25 3 17 25 3 17 25 16 26 27 16 26 27 16 26 27 5 29 30 5 29 30 5 29 30 3 11 28 3 11 28 3 11 28 21 22 21 22 9 12 9 12 23 34 23 34 1 37 1 37</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">53.1573 -54.2269 -179.9932 175.3787 -77.5593 48.7259 -173.8473 78.4328 -48.0663 -12.7371 108.6036 -132.9197 -131.6701 -8.9839 109.1807 176.2977 63.637 -60.0386 150.0016 -86.7489 30.4684 32.8937 -86.4573 150.1868 -147.1052 93.5439 -29.8121 179.975 0.6545 -0.0262 -179.3467 0.0288 -179.9534 -179.9701 0.0478 179.9775 -0.0398 -0.0306 179.952 179.9265 0.0075 -0.0653 -179.9844 -87.6704 154.2445 28.9964 29.2038 -88.8813 145.8705 152.076 33.9909 -91.2573 83.6338 -158.3339 -37.131 -33.3869 84.6454 -154.1517 -156.1831 -38.1508 83.0521 62.4117 -58.2192 -177.1991 179.5274 58.8966 -60.0834 -54.0436 -174.6744 66.3456 26.8762 147.3675 -89.3079 -90.1483 30.343 153.6676 149.4465 -90.0621 33.2624 -0.0087 -179.9953 179.2862 -0.7004 -179.9022 0.0179 0.0847 -179.9952 -30.0089 150.0953 150.0048 -29.891 179.9881 -1.2091 -0.1193 178.6835</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">208</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">222</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">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 14365 NPrTT= 72519 LenC2= 12402 LenP2D= 38760.</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= 267 RedAO= T EigKep= 1.32D-03 NBF= 267</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267</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 32 out of a maximum of 208</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="105">0.00143 0.00165 0.00299 0.00565 0.00650 0.00812 0.01300 0.01380 0.01425 0.01469 0.01631 0.01772 0.01800 0.02005 0.02146 0.02427 0.02472 0.02975 0.03135 0.03216 0.03535 0.03766 0.04052 0.04367 0.04413 0.05310 0.05530 0.05670 0.05877 0.06046 0.06568 0.07016 0.07109 0.07721 0.08307 0.08571 0.10205 0.11354 0.11827 0.12124 0.12498 0.13210 0.14505 0.14770 0.15758 0.16006 0.16016 0.16107 0.16292 0.16421 0.17735 0.18874 0.19457 0.19976 0.20866 0.21554 0.21862 0.22220 0.22713 0.23467 0.24040 0.24461 0.25097 0.25527 0.25959 0.26351 0.27329 0.29479 0.30334 0.31253 0.32180 0.34068 0.34090 0.34126 0.34269 0.34307 0.34358 0.34507 0.35075 0.35287 0.35683 0.36304 0.36689 0.37269 0.40028 0.40499 0.41647 0.42158 0.42900 0.43944 0.44932 0.45544 0.46447 0.47288 0.48593 0.49940 0.51202 0.52855 0.54296 0.57258 0.60475 0.73971 0.88914 0.90687 0.91917</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.87396590D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00116368 0.00000081</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000124 0.00000111</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="198">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="198">3.68324 3.24216 3.25944 3.23801 2.98403 2.81531 2.74073 2.77048 1.87171 2.79838 2.38662 1.89491 1.86997 2.38736 2.86730 2.61931 2.67497 2.64316 2.69357 1.93782 2.91227 2.92828 2.09690 2.89646 2.08015 2.93495 2.08681 2.07947 2.08282 2.09291 2.08861 2.62108 2.06734 2.79433 2.77394 2.57788 2.07607 2.06897 1.84762 1.73564 1.96654 1.73146 2.03518 2.10513 1.91476 1.91115 2.09931 1.99812 2.02499 2.12472 2.01857 2.13875 2.23296 2.02107 2.02915 1.84883 1.96849 1.93231 1.80086 1.96159 1.94631 1.82377 1.95670 1.84485 1.95248 1.94987 1.93111 1.81421 1.92904 1.97459 1.92596 1.94161 1.87881 1.89187 1.87434 1.90095 1.96296 1.86504 1.96699 1.85101 1.91272 1.90356 1.96193 1.92449 1.90875 2.14260 1.98498 2.15560 2.13610 2.16065 1.98637 2.07286 2.19094 2.01931 2.09445 2.19804 1.99066 2.22647 1.97526 2.08136 2.12238 1.93937 2.21761 0.97637 -0.81200 -3.06307 1.62038 -2.87135 -0.58214 3.02218 1.13868 -1.10481 -0.42713 1.69086 -2.48689 -2.03343 0.09154 2.22664 3.01728 1.05980 -1.13480 -3.01212 -0.89035 1.19870 0.02274 -2.04692 2.06902 -3.06864 1.14489 -1.02235 3.13789 -0.00274 -0.05741 3.08515 -0.00241 -3.13228 -3.09334 0.05998 3.14157 -0.01194 -0.00252 3.12716 3.11340 -0.03682 -0.02569 3.10727 -1.48989 2.67251 0.49665 0.58214 -1.53865 2.56868 2.68102 0.56024 -1.61562 1.46456 -2.75222 -0.64391 -0.52227 1.54414 -2.63074 -2.63159 -0.56518 1.54312 1.01114 -1.07875 3.06964 3.05338 0.96348 -1.17131 -1.04356 -3.13345 1.01495 0.27767 2.35759 -1.81588 -1.79087 0.28906 2.39877 2.40814 -1.79512 0.31460 0.00227 -3.12595 -3.14038 0.01459 -3.11001 0.04081 0.01951 -3.11286 -0.14565 3.01203 3.00896 -0.11655 -3.12100 -0.08190 0.00364 3.04274</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="198">0.00000 0.00018 -0.00023 0.00012 -0.00005 0.00008 0.00003 0.00003 0.00001 -0.00004 0.00000 0.00005 0.00003 -0.00001 -0.00005 -0.00005 0.00007 -0.00004 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00003 0.00001 0.00001 -0.00003 0.00004 0.00001 0.00001 0.00000 0.00005 -0.00001 0.00000 0.00002 -0.00005 0.00000 0.00000 0.00003 0.00005 -0.00009 0.00002 -0.00003 0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00005 -0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 -0.00001 -0.00002 0.00001 -0.00002 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="198">-0.00030 0.00056 -0.00047 0.00021 -0.00009 0.00026 0.00022 0.00003 -0.00001 0.00008 -0.00005 0.00012 0.00004 -0.00005 -0.00013 -0.00010 0.00020 -0.00007 0.00012 0.00001 -0.00003 -0.00002 0.00000 -0.00011 0.00001 -0.00008 0.00003 -0.00001 0.00000 0.00002 0.00000 0.00003 0.00002 -0.00005 -0.00006 0.00009 0.00001 0.00003 0.00010 0.00011 -0.00011 -0.00012 0.00023 -0.00019 -0.00011 -0.00001 -0.00007 0.00040 -0.00043 0.00000 0.00000 -0.00003 0.00005 0.00007 -0.00011 -0.00008 -0.00003 0.00000 -0.00003 0.00008 0.00006 -0.00013 0.00004 -0.00013 0.00010 0.00001 0.00008 0.00001 -0.00007 0.00002 -0.00003 0.00012 -0.00004 -0.00005 -0.00005 -0.00022 0.00010 0.00010 0.00011 0.00001 0.00005 0.00006 -0.00010 0.00006 -0.00007 0.00005 -0.00006 0.00001 -0.00004 0.00009 -0.00004 0.00002 -0.00008 0.00007 -0.00004 0.00006 -0.00002 -0.00018 0.00011 0.00008 0.00029 0.00035 -0.00066 0.00228 0.00235 0.00258 -0.00209 -0.00199 -0.00219 -0.00167 -0.00176 -0.00184 -0.00035 -0.00029 -0.00024 0.00011 0.00016 0.00013 -0.00036 -0.00026 -0.00031 -0.00048 -0.00056 -0.00058 -0.00048 -0.00044 -0.00071 0.00015 0.00018 -0.00008 0.00081 0.00090 0.00014 0.00023 -0.00019 -0.00023 0.00044 0.00040 -0.00119 -0.00116 -0.00006 -0.00002 0.00092 0.00124 -0.00021 0.00010 0.00049 0.00046 0.00027 0.00041 0.00038 0.00019 0.00049 0.00047 0.00028 -0.00047 -0.00054 -0.00064 -0.00034 -0.00041 -0.00051 -0.00045 -0.00052 -0.00061 -0.00021 -0.00021 -0.00010 -0.00027 -0.00028 -0.00016 -0.00013 -0.00014 -0.00002 0.00009 0.00005 0.00034 0.00019 0.00015 0.00043 0.00019 0.00015 0.00043 -0.00005 -0.00013 -0.00015 -0.00024 -0.00022 -0.00055 -0.00015 -0.00048 0.00004 -0.00018 -0.00004 -0.00026 -0.00018 -0.00044 0.00005 -0.00020</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="198">0.00006 0.00015 -0.00026 0.00019 -0.00001 0.00004 0.00003 0.00006 0.00002 -0.00011 0.00000 0.00001 0.00005 0.00001 -0.00014 -0.00006 0.00005 -0.00004 0.00003 0.00000 0.00004 -0.00005 -0.00001 0.00010 -0.00001 0.00006 0.00001 0.00000 0.00001 0.00000 0.00003 0.00001 0.00000 0.00002 -0.00002 0.00003 0.00000 0.00002 0.00006 0.00024 -0.00001 -0.00007 0.00000 -0.00018 0.00001 0.00000 0.00008 0.00022 -0.00044 0.00001 -0.00002 0.00004 -0.00001 0.00005 -0.00004 0.00003 -0.00009 -0.00004 0.00007 0.00001 0.00004 0.00000 -0.00004 -0.00007 0.00015 0.00005 -0.00009 -0.00011 -0.00003 0.00014 -0.00004 0.00001 0.00002 -0.00009 0.00003 0.00006 0.00010 0.00004 -0.00014 -0.00004 0.00007 -0.00009 0.00010 -0.00003 -0.00001 0.00001 -0.00006 0.00005 -0.00006 0.00008 -0.00002 -0.00003 -0.00001 0.00004 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00006 -0.00002 0.00005 -0.00125 -0.00128 -0.00121 0.00091 0.00115 0.00087 0.00045 0.00034 0.00052 0.00043 0.00059 0.00041 -0.00065 -0.00057 -0.00068 0.00007 0.00002 0.00008 0.00119 0.00132 0.00129 0.00029 0.00025 0.00033 -0.00031 -0.00035 -0.00027 -0.00047 -0.00035 0.00017 0.00029 0.00018 0.00036 -0.00043 -0.00024 0.00042 0.00024 0.00026 0.00007 0.00020 -0.00013 0.00037 0.00004 -0.00001 -0.00005 -0.00007 -0.00007 -0.00011 -0.00014 0.00002 -0.00002 -0.00005 -0.00021 -0.00033 -0.00023 -0.00024 -0.00036 -0.00026 -0.00031 -0.00043 -0.00033 0.00025 0.00013 0.00011 0.00032 0.00020 0.00018 0.00043 0.00031 0.00028 0.00048 0.00045 0.00047 0.00059 0.00056 0.00058 0.00060 0.00056 0.00058 -0.00005 0.00026 -0.00018 0.00013 -0.00033 0.00002 -0.00061 -0.00026 -0.00067 -0.00060 -0.00037 -0.00030 -0.00008 -0.00039 -0.00015 -0.00046</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="198">-0.00023 0.00070 -0.00073 0.00041 -0.00010 0.00030 0.00025 0.00009 0.00001 -0.00004 -0.00005 0.00013 0.00010 -0.00004 -0.00027 -0.00016 0.00025 -0.00011 0.00015 0.00001 0.00001 -0.00007 -0.00001 -0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00001 0.00002 0.00003 0.00004 0.00002 -0.00003 -0.00009 0.00012 0.00001 0.00004 0.00016 0.00034 -0.00012 -0.00018 0.00023 -0.00037 -0.00008 -0.00001 0.00000 0.00062 -0.00087 0.00001 -0.00002 0.00001 0.00004 0.00011 -0.00015 -0.00006 -0.00012 -0.00004 0.00004 0.00009 0.00009 -0.00013 0.00000 -0.00020 0.00025 0.00005 -0.00001 -0.00009 -0.00010 0.00016 -0.00007 0.00012 -0.00003 -0.00015 -0.00001 -0.00017 0.00019 0.00014 -0.00003 -0.00003 0.00012 -0.00002 0.00000 0.00003 -0.00009 0.00006 -0.00011 0.00006 -0.00010 0.00016 -0.00006 -0.00001 -0.00010 0.00011 -0.00007 0.00007 0.00000 -0.00018 0.00010 0.00008 0.00024 0.00033 -0.00062 0.00103 0.00108 0.00136 -0.00118 -0.00084 -0.00132 -0.00122 -0.00142 -0.00131 0.00008 0.00031 0.00017 -0.00054 -0.00040 -0.00054 -0.00028 -0.00024 -0.00023 0.00071 0.00076 0.00071 -0.00019 -0.00020 -0.00039 -0.00016 -0.00017 -0.00035 0.00034 0.00056 0.00031 0.00052 -0.00002 0.00013 0.00001 0.00016 -0.00077 -0.00092 0.00020 0.00005 0.00113 0.00111 0.00016 0.00013 0.00048 0.00041 0.00020 0.00033 0.00027 0.00005 0.00051 0.00045 0.00023 -0.00069 -0.00087 -0.00087 -0.00058 -0.00077 -0.00077 -0.00076 -0.00095 -0.00094 0.00004 -0.00008 0.00001 0.00005 -0.00008 0.00002 0.00030 0.00017 0.00026 0.00058 0.00050 0.00081 0.00078 0.00070 0.00101 0.00078 0.00071 0.00101 -0.00010 0.00013 -0.00034 -0.00011 -0.00055 -0.00053 -0.00076 -0.00074 -0.00063 -0.00078 -0.00041 -0.00055 -0.00026 -0.00082 -0.00010 -0.00066</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="198">3.68300 3.24286 3.25871 3.23842 2.98393 2.81561 2.74099 2.77058 1.87172 2.79834 2.38658 1.89504 1.87006 2.38731 2.86702 2.61915 2.67522 2.64305 2.69373 1.93783 2.91228 2.92821 2.09689 2.89645 2.08015 2.93493 2.08684 2.07946 2.08283 2.09294 2.08863 2.62112 2.06736 2.79430 2.77385 2.57799 2.07608 2.06902 1.84777 1.73599 1.96642 1.73128 2.03541 2.10475 1.91467 1.91114 2.09931 1.99874 2.02412 2.12473 2.01856 2.13875 2.23300 2.02119 2.02900 1.84877 1.96837 1.93227 1.80090 1.96168 1.94640 1.82365 1.95671 1.84465 1.95273 1.94992 1.93110 1.81412 1.92894 1.97475 1.92588 1.94173 1.87878 1.89172 1.87432 1.90078 1.96316 1.86518 1.96696 1.85098 1.91284 1.90354 1.96193 1.92451 1.90866 2.14266 1.98487 2.15566 2.13600 2.16082 1.98631 2.07285 2.19084 2.01942 2.09439 2.19811 1.99065 2.22629 1.97536 2.08143 2.12262 1.93970 2.21699 0.97740 -0.81092 -3.06171 1.61920 -2.87219 -0.58345 3.02096 1.13726 -1.10613 -0.42705 1.69117 -2.48672 -2.03397 0.09114 2.22609 3.01700 1.05957 -1.13504 -3.01140 -0.88959 1.19941 0.02255 -2.04712 2.06864 -3.06880 1.14472 -1.02271 3.13823 -0.00218 -0.05710 3.08567 -0.00243 -3.13215 -3.09333 0.06013 3.14080 -0.01286 -0.00232 3.12721 3.11453 -0.03572 -0.02554 3.10741 -1.48942 2.67292 0.49684 0.58247 -1.53838 2.56873 2.68153 0.56069 -1.61539 1.46387 -2.75309 -0.64478 -0.52286 1.54337 -2.63151 -2.63235 -0.56613 1.54218 1.01118 -1.07884 3.06965 3.05342 0.96341 -1.17129 -1.04326 -3.13328 1.01521 0.27824 2.35809 -1.81507 -1.79009 0.28976 2.39978 2.40893 -1.79441 0.31561 0.00217 -3.12582 -3.14072 0.01448 -3.11056 0.04029 0.01875 -3.11359 -0.14628 3.01126 3.00855 -0.11710 -3.12126 -0.08272 0.00354 3.04208</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">0.000233 0.000029 0.005317 0.001164</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.381345e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 2 2 2 2 3 3 4 4 5 6 7 8 9 11 11 11 12 12 12 13 13 13 14 14 15 15 15 16 17 17 18 18 20 20 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">23 5 7 8 10 14 16 13 31 17 19 35 36 21 16 18 19 19 21 33 14 15 24 17 25 16 26 27 28 29 30 20 32 21 22 23 34 37</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.9491 1.7157 1.7248 1.7135 1.5791 1.4898 1.4503 1.4661 0.9905 1.4808 1.2629 1.0027 0.9895 1.2633 1.5173 1.3861 1.4155 1.3987 1.4254 1.0254 1.5411 1.5496 1.1096 1.5327 1.1008 1.5531 1.1043 1.1004 1.1022 1.1075 1.1052 1.387 1.094 1.4787 1.4679 1.3642 1.0986 1.0949</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="65">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="65">5 5 5 7 7 8 14 13 2 2 2 16 16 18 19 19 21 4 4 4 14 14 15 3 3 3 13 13 17 13 13 13 16 16 26 3 3 3 11 11 15 5 5 5 14 14 29 11 11 20 6 6 11 18 18 21 9 9 12 20 20 23 1 1 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="65">2 2 2 2 2 2 3 4 5 7 8 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="65">7 8 10 8 10 10 16 31 17 35 36 18 19 19 21 33 33 14 15 24 15 24 24 13 17 25 17 25 25 16 26 27 26 27 27 11 15 28 15 28 28 14 29 30 29 30 30 20 32 32 11 12 12 21 22 22 12 20 20 23 34 34 22 37 37</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="65">105.8606 99.4451 112.6745 99.2056 116.607 120.6148 109.7074 109.501 120.2814 114.4837 116.0234 121.7375 115.6557 122.5411 127.9392 115.799 116.2616 105.9299 112.7862 110.7133 103.1817 112.3911 111.5154 104.4946 112.1108 105.7022 111.8687 111.7191 110.6446 103.9464 110.5261 113.1356 110.3492 111.246 107.6478 108.396 107.3915 108.9162 112.4696 106.8591 112.7003 106.055 109.5911 109.0661 112.4104 110.265 109.3633 122.7622 113.7311 123.5067 122.3895 123.7962 113.8106 118.7662 125.5316 115.6981 120.0033 125.9384 114.0562 127.5671 113.1738 119.2529 121.6037 111.1175 127.0596</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="65">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="94">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="94">7 8 10 5 8 10 5 7 10 16 16 16 14 14 14 31 31 31 2 2 2 18 18 18 19 19 19 16 16 19 19 16 16 18 18 21 21 33 33 19 19 33 33 4 4 4 15 15 15 24 24 24 4 4 4 14 14 14 24 24 24 3 3 3 13 13 13 25 25 25 13 13 13 26 26 26 27 27 27 11 11 32 32 18 18 22 22 18 18 21 21 20 20 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="94">2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 20 20 20 20 20 20 20 20 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="94">5 5 5 7 7 7 8 8 8 14 14 14 16 16 16 13 13 13 17 17 17 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 16 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="94">17 17 17 35 35 35 36 36 36 13 17 25 11 15 28 14 15 24 14 29 30 3 15 28 3 15 28 20 32 20 32 6 12 6 12 6 11 6 11 9 20 9 20 3 17 25 3 17 25 3 17 25 16 26 27 16 26 27 16 26 27 5 29 30 5 29 30 5 29 30 3 11 28 3 11 28 3 11 28 21 22 21 22 9 12 9 12 23 34 23 34 1 37 1</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="94">55.9419 -46.5241 -175.5012 92.841 -164.5164 -33.354 173.158 65.2416 -63.3012 -24.4726 96.8794 -142.4884 -116.5067 5.2451 127.577 172.8777 60.7222 -65.0194 -172.5815 -51.0133 68.6806 1.3027 -117.28 118.5462 -175.8199 65.5974 -58.5765 179.7878 -0.1571 -3.2891 176.766 -0.1383 -179.4665 -177.2354 3.4363 179.9985 -0.6841 -0.1444 179.173 178.3845 -2.1098 -1.4721 178.0336 -85.3647 153.1234 28.4557 33.354 -88.158 147.1744 153.6112 32.0992 -92.5684 83.9131 -157.6905 -36.8933 -29.924 88.4724 -150.7304 -150.7791 -32.3826 88.4145 57.9341 -61.8079 175.8776 174.9456 55.2036 -67.1109 -59.7914 -179.5333 58.1522 15.909 135.0798 -104.0423 -102.609 16.5618 137.4396 137.9765 -102.8528 18.0251 0.1299 -179.1037 -179.9305 0.8359 -178.1902 2.3385 1.1177 -178.3537 -8.3451 172.5769 172.4005 -6.6776 -178.8201 -4.6922 0.2085</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="94">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="0.7343"
                                 y3="4.7641"
                                 z3="-0.1407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P" id="a2" x3="3.9275" y3="0.8779" z3="0.1897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.3375"
                                 y3="-1.5745"
                                 z3="0.9837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.8433"
                                 y3="-4.3909"
                                 z3="-0.1047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.6136"
                                 y3="-0.0043"
                                 z3="0.5281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.6912"
                                 y3="-2.1150"
                                 z3="0.4485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="3.5622"
                                 y3="1.5870"
                                 z3="-1.2170">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.0154"
                                 y3="-0.2426"
                                 z3="-0.2300">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.1357"
                                 y3="2.4086"
                                 z3="-0.2188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="4.3655"
                                 y3="1.8084"
                                 z3="1.2827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-1.7444"
                                 y3="-0.8519"
                                 z3="0.1974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-3.8928"
                                 y3="0.1446"
                                 z3="0.1150">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.9044"
                                 y3="-3.1111"
                                 z3="-0.7305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.4639"
                                 y3="-2.0840"
                                 z3="0.2440">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.4952"
                                 y3="-2.6058"
                                 z3="-0.9940">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.8771"
                                 y3="-1.9846"
                                 z3="0.3396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.1357"
                                 y3="-0.9089"
                                 z3="-0.4544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.2033"
                                 y3="0.4114"
                                 z3="-0.0088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.1426"
                                 y3="-1.0259"
                                 z3="0.2676">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.9220"
                                 y3="1.5329"
                                 z3="-0.1545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.4074"
                                 y3="1.4273"
                                 z3="-0.0926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.2982"
                                 y3="2.8137"
                                 z3="-0.3660">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-0.0937"
                                 y3="3.1236"
                                 z3="0.1159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.5055"
                                 y3="-3.2169"
                                 z3="-1.6386">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.1493"
                                 y3="-2.5316"
                                 z3="0.9723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.4709"
                                 y3="-1.8499"
                                 z3="-1.7884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.2042"
                                 y3="-3.3846"
                                 z3="-1.2921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.3452"
                                 y3="-2.7372"
                                 z3="0.9852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.4612"
                                 y3="-0.3707"
                                 z3="-1.1243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.9654"
                                 y3="-1.2835"
                                 z3="-1.0628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.4278"
                                 y3="-5.0034"
                                 z3="-0.7354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-0.1281"
                                 y3="0.4558"
                                 z3="-0.0606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.9029"
                                 y3="0.0431"
                                 z3="0.1613">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.8570"
                                 y3="3.5428"
                                 z3="-0.9467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="4.1902"
                                 y3="2.2372"
                                 z3="-1.5979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.9413"
                                 y3="0.0345"
                                 z3="-0.3979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.5110"
                                 y3="2.4574"
                                 z3="0.7186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a8 a36" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 14 Br 1 N 2 O 8 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">399.00406099999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14BrN2O8P/c12-2-1-6-4-14(11(17)13-10(6)16)9-3-7(15)8(22-9)5-21-23(18,19)20/h1-2,4,7-9,13,15,18-19H,3,5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,15,18,17,20,13,14,16,21,19,1,12,11,4,9,6,7,8,10,5,3,2/E:(18,19)/CRV:1.3,2.3,4.3,6.3,10.3,11.3,16.1,17.1,20.1,23.4/rA:37BrP4OOOO1OOO1O1NNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2;;s2;s2;;s2;;;s4;s3s13;s13;s3s11s15;s5s14;s11;s6s11s12;s18;s9s12s20;s20;s1s22;s13;s14;s15;s15;s16;s17;s17;s4;s18;s12;s22;s7;s8;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 5.040659 0.000000 6.449773 4.419593 0.000000 9.155720 6.112218 3.061463 0.000000 5.168820 1.618371 2.802451 4.772490 0.000000 8.200867 8.189568 4.099878 5.103669 6.649202 0.000000 4.387414 1.617118 5.023629 6.660699 2.545084 8.312070 0.000000 6.588083 1.617156 5.012961 5.884769 2.529851 8.931468 2.536414 0.000000 5.410303 8.217366 6.109060 8.428325 7.206455 4.594108 7.805709 9.527414 0.000000 4.893653 1.500774 5.268605 7.263752 2.631436 8.999965 2.634921 2.630063 8.653620 0.000000 6.147985 5.929816 2.339813 4.394539 4.451960 2.334203 6.009057 6.800648 4.064775 6.751737 0.000000 6.543334 7.854960 4.648159 6.561225 6.521201 2.292958 7.709200 8.923283 2.301330 8.504779 2.369689 0.000000 7.899087 5.089010 2.370864 1.425920 3.762665 4.847865 5.419661 5.037769 7.492098 6.343001 3.602933 5.858974 0.000000 6.897593 3.852937 1.440668 2.414234 2.393256 5.159248 4.473659 4.028471 7.193967 4.964772 3.437067 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7.205557 6.219903 3.594610 7.061523 8.587841 1.228535 7.902826 2.836269 1.387094 6.292504 6.014324 5.055623 4.269693 6.026167 2.428401 2.493602 1.490435 0.000000 2.825929 5.600363 4.873757 7.520676 4.903337 5.539128 5.084534 7.015769 2.870049 5.983840 3.735390 3.753319 6.331474 5.655861 5.514542 4.868149 5.065297 2.430564 4.306482 1.440246 2.538814 0.000000 1.855443 4.606372 4.796994 7.575905 4.157300 6.363612 4.183703 6.128120 4.118375 4.793291 4.305352 4.827795 6.370564 5.437060 5.849710 5.172762 4.642900 2.933051 5.151423 2.438467 3.728473 1.333824 0.000000 8.156888 5.096680 3.307289 2.041968 4.030294 5.707527 5.242635 4.811446 8.092294 6.478212 4.418820 6.596699 1.094148 2.197584 2.189007 3.332960 2.669522 4.812318 5.480777 6.042426 6.935077 6.771143 6.770351 0.000000 7.514535 3.924175 2.049095 2.514470 2.607707 5.878721 4.873622 3.859997 8.082420 4.882980 4.310773 6.663631 2.187493 1.095691 3.296244 3.139843 2.160744 4.567684 5.546886 5.862194 6.905347 6.499887 6.143758 2.775052 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1843017 0.1601931 0.0893466</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">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
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                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="267">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="267">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   P  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">5.3141 -4.5233 -7.4325</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">10.1952</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-140.0437 -160.8094 -152.1423</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">6.2647 -19.5958 4.1935</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.9548 -9.8109 -1.1439 6.2647 -19.5958 4.1935</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">109.0750 -220.3417 -1.0240 2.6253 -45.7039 -89.5820 -51.5990 -59.3053 -64.7009 -40.6239</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5476.5994 -5275.4682 -451.4449 55.2616 -477.4939 -31.5595 132.0773 -39.0838 -8.2700 -2313.3288 -1206.9012 -943.7545 -153.1321 -89.8095 -75.6137</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="1.03675"
                                 y3="5.064367"
                                 z3="1.176583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="3.305069"
                                 y3="1.162089"
                                 z3="-0.218365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.375851"
                                 y3="-1.827527"
                                 z3="1.17461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.843407"
                                 y3="-4.715924"
                                 z3="0.437463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.650868"
                                 y3="-0.290351"
                                 z3="0.418801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.356455"
                                 y3="-1.916398"
                                 z3="-0.721728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.101601"
                                 y3="1.795605"
                                 z3="-1.279182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="4.375748"
                                 y3="0.501628"
                                 z3="-1.381745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.267747"
                                 y3="2.741328"
                                 z3="-1.141957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.83915"
                                 y3="2.133795"
                                 z3="0.905929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-1.479858"
                                 y3="-0.754319"
                                 z3="0.079528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-3.273365"
                                 y3="0.424349"
                                 z3="-0.89659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.863792"
                                 y3="-3.536541"
                                 z3="-0.433181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.506297"
                                 y3="-2.408632"
                                 z3="0.397494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.554016"
                                 y3="-2.989124"
                                 z3="-0.73542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.874369"
                                 y3="-2.084879"
                                 z3="0.485998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.1923"
                                 y3="-1.364972"
                                 z3="-0.491025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.84351"
                                 y3="0.447975"
                                 z3="0.345543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.757078"
                                 y3="-0.82193"
                                 z3="-0.526996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.375363"
                                 y3="1.675688"
                                 z3="-0.020054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.677134"
                                 y3="1.707036"
                                 z3="-0.720732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.746791"
                                 y3="2.981414"
                                 z3="0.213865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.368189"
                                 y3="3.24717"
                                 z3="0.953534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.42614"
                                 y3="-3.747216"
                                 z3="-1.366272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.210064"
                                 y3="-2.804088"
                                 z3="1.145836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.548642"
                                 y3="-2.392024"
                                 z3="-1.664346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.307715"
                                 y3="-3.782229"
                                 z3="-0.852991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.579848"
                                 y3="-2.555337"
                                 z3="1.190108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.506854"
                                 y3="-0.941054"
                                 z3="-1.250672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.069346"
                                 y3="-1.809183"
                                 z3="-0.996028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.336293"
                                 y3="-5.44361"
                                 z3="-0.003373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.111619"
                                 y3="0.334685"
                                 z3="0.866795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.192424"
                                 y3="0.409675"
                                 z3="-1.351189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.279608"
                                 y3="3.810807"
                                 z3="-0.271059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.474441"
                                 y3="2.451066"
                                 z3="-0.851941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.819433"
                                 y3="1.151477"
                                 z3="-1.981775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.943813"
                                 y3="2.538184"
                                 z3="1.557437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a8 a36" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 14 Br 1 N 2 O 8 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">399.00406099999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14BrN2O8P/c12-2-1-6-4-14(11(17)13-10(6)16)9-3-7(15)8(22-9)5-21-23(18,19)20/h1-2,4,7-9,13,15,18-19H,3,5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,15,18,17,20,13,14,16,21,19,1,12,11,4,9,6,7,8,10,5,3,2/E:(18,19)/CRV:1.3,2.3,4.3,6.3,10.3,11.3,16.1,17.1,20.1,23.4/rA:37BrP4OOOO1OOO1O1NNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2;;s2;s2;;s2;;;s4;s3s13;s13;s3s11s15;s5s14;s11;s6s11s12;s18;s9s12s20;s20;s1s22;s13;s14;s15;s15;s16;s17;s17;s4;s18;s12;s22;s7;s8;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 4.724291 0.000000 6.923511 4.411179 0.000000 9.810085 6.406319 3.017421 0.000000 5.643813 1.715675 2.847781 4.780477 0.000000 8.463741 7.355701 4.187374 5.178794 6.327145 0.000000 4.224866 1.724822 4.703870 6.850543 2.745188 6.624205 0.000000 6.205847 1.713480 5.287635 6.558185 2.616182 8.128310 2.618518 0.000000 5.413025 6.822677 6.286233 8.660644 6.830597 4.677485 5.453726 7.968486 0.000000 4.063858 1.579080 5.268653 7.490834 2.743318 8.416059 2.812145 2.861007 7.420978 0.000000 6.433814 5.163031 2.407206 4.606516 4.170524 2.348202 4.601637 6.164482 4.111949 6.108682 0.000000 6.663701 6.654325 4.762100 6.719369 6.110449 2.348739 5.560304 7.664872 2.329941 7.533867 2.357696 0.000000 8.751964 5.299349 2.396623 1.466077 3.802271 4.529746 5.538923 5.435109 7.548749 6.542070 3.673734 5.746256 0.000000 7.528158 4.045356 1.489798 2.400962 2.407823 5.014110 4.565221 4.457471 7.189123 5.131701 3.428553 5.704875 1.541108 0.000000 8.428820 5.691436 2.421192 2.512028 4.345904 3.000765 5.499238 6.075003 6.353557 6.945375 2.552582 4.367222 1.549578 2.421849 0.000000 7.432429 5.339160 1.450334 3.142532 3.956279 2.765454 5.199078 6.143469 5.627679 6.339623 1.517308 3.736704 2.444057 2.404209 1.553108 0.000000 6.741855 2.774641 2.507545 3.729676 1.480837 5.580857 3.258629 3.007494 6.862763 4.111565 3.766055 5.765383 2.546368 1.532740 3.199976 3.298075 0.000000 5.053422 4.247193 2.711476 5.433230 3.572278 3.611678 3.623467 5.497913 3.653635 5.008325 1.386079 2.729038 4.404277 3.699256 3.614684 2.536933 3.633560 0.000000 7.207205 6.386016 3.704313 5.390442 5.515704 1.262946 5.569923 7.304766 3.651817 7.368840 1.415533 1.398700 4.526435 4.642054 3.097362 2.483101 4.979210 2.456772 0.000000 4.328207 4.712701 4.094691 6.781221 4.502049 4.161748 3.699873 6.025603 2.444457 5.315868 2.434291 2.436509 5.687866 5.015972 4.790285 3.827394 4.711225 1.387014 2.899003 0.000000 5.353916 6.027942 5.040454 7.415527 5.803076 3.686563 4.812070 7.185616 1.263335 6.729792 2.851693 1.425378 6.333714 5.974131 5.153811 4.368613 5.762064 2.466648 2.537635 1.478695 0.000000 2.906293 4.462548 5.030832 7.863062 4.721286 5.627987 3.427633 5.910644 2.872475 4.714686 3.809349 3.762349 6.745101 5.844888 6.048606 5.075200 5.293977 2.538702 4.365267 1.467904 2.494741 0.000000 1.949085 3.787634 5.079516 7.993937 4.243892 6.583456 3.177543 5.389996 4.226936 3.645468 4.493448 4.965097 6.941710 5.795909 6.526438 5.494842 5.165848 3.110202 5.340115 2.541142 3.801206 1.364154 0.000000 9.179419 5.380459 3.353266 2.128716 4.078769 5.161448 5.584505 5.172340 8.011497 6.750689 4.415042 6.301420 1.109630 2.215650 2.212170 3.389190 2.651065 5.067667 5.173103 6.250488 6.855832 7.245200 7.444608 0.000000 7.955514 4.334817 2.078180 2.454518 2.653632 5.938174 5.200928 4.691120 8.123549 5.205206 4.353629 6.682986 2.200507 1.100767 3.348656 3.235177 2.179607 4.532184 5.603554 5.855167 6.907895 6.563810 6.328286 2.795481 0.000000 8.135239 5.438167 3.038588 3.428689 4.358141 2.999760 4.970752 5.718627 5.832472 6.807501 2.567166 3.993185 2.195599 2.911053 1.104292 2.196455 3.153455 3.491733 2.938699 4.464689 4.714147 5.695681 6.284456 2.413536 3.959466 0.000000 9.374324 6.791672 3.281222 2.676637 5.429645 2.774147 6.551131 7.136719 6.817772 8.036377 3.172926 4.643380 2.225319 3.371816 1.100409 2.204921 4.268988 4.421154 3.312144 5.521523 5.659048 6.870203 7.448801 2.781843 4.162552 1.779652 0.000000 8.056467 6.298053 2.086794 3.332683 4.860457 2.686948 6.211374 7.171373 6.028448 7.171768 2.118266 4.012585 3.093413 3.189679 2.224446 1.102181 4.297939 3.205522 2.709062 4.405438 4.798247 5.683542 6.125349 4.122090 3.798325 3.039403 2.398661 0.000000 6.494432 2.953378 2.819041 4.188031 2.125870 4.988271 2.800686 3.213885 6.030636 4.420999 3.274867 4.983994 2.796135 2.206861 2.950807 3.161421 1.107522 3.162517 4.326548 4.082761 4.979857 4.754950 4.867885 2.809701 3.115870 2.549805 4.018983 4.253358 0.000000 7.489818 3.080387 3.459323 3.931774 2.117479 6.432546 3.743154 2.682407 7.803024 4.444898 4.792162 6.725216 2.857452 2.178157 3.819546 4.222002 1.105243 4.712220 5.928058 5.731691 6.742523 6.243121 6.055060 2.567718 2.513123 3.725075 4.803336 5.191430 1.805511 0.000000 10.597194 7.245350 3.803322 0.990468 5.664941 5.156902 7.559777 7.318672 9.015469 8.397256 5.029386 6.946971 2.024821 3.277300 2.711649 3.603645 4.507533 6.018675 5.585969 7.322188 7.792758 8.497134 8.743360 2.433724 3.434934 3.585263 2.486925 3.665803 4.816531 4.654460 0.000000 4.829257 3.472792 2.199939 5.121376 2.653140 4.429256 3.271014 4.823545 4.609461 4.139180 2.082911 3.817811 4.152360 3.113062 3.749382 2.640354 3.010272 1.093987 3.392615 2.189955 3.490090 2.858034 2.925050 4.834922 3.785925 3.778566 4.682003 3.364197 2.838636 4.100540 5.847765 0.000000 7.443121 7.619830 5.679249 7.404771 7.103066 2.550624 6.445211 8.568719 2.517024 8.518999 3.280221 1.025448 6.479250 6.593646 5.016874 4.539553 6.682361 3.754410 2.063096 3.363115 2.092062 4.575546 5.844853 6.989151 7.586518 4.607031 5.112906 4.698408 5.858016 7.601498 7.522422 4.842506 0.000000 3.005428 5.295067 6.051555 8.815573 5.722241 6.108786 4.063240 6.645851 2.419699 5.513560 4.582945 3.979253 7.655322 6.847601 6.854281 5.957891 6.236282 3.446595 4.869360 2.151954 2.565372 1.098607 2.128978 8.102115 7.611979 6.399271 7.615354 6.538573 5.595015 7.143057 9.398245 3.913265 4.606395 0.000000 3.337038 2.326817 4.860059 7.309344 3.242551 6.513774 1.002743 3.535333 4.759907 2.963547 4.457580 5.162484 6.033215 5.017845 5.807227 5.280321 3.899709 3.289261 5.359463 3.068327 4.219760 2.520136 2.262148 6.219772 5.670000 5.311157 6.826006 6.209889 3.415628 4.551286 8.021306 3.048016 6.043996 3.125876 0.000000 6.292425 2.324441 6.211493 7.489185 3.541795 8.822965 2.880130 0.989544 8.284648 3.203863 6.896528 8.197543 6.326354 5.414071 6.897241 6.998806 3.931499 6.162811 7.963305 6.519098 7.622164 6.257184 5.729009 5.990866 5.677786 6.439984 7.947173 8.046870 3.985772 3.577710 8.216313 5.562824 9.064296 6.869998 3.762237 0.000000 2.556421 3.259238 4.419114 7.340743 3.494444 6.597741 3.152507 4.956261 5.006519 2.995157 4.347295 5.317437 6.393062 5.112029 6.168615 5.081976 4.581434 3.005359 5.415886 2.934443 4.357995 2.204491 1.094853 6.948882 5.505695 6.075711 7.129317 5.696293 4.506394 5.471533 8.155626 2.454575 6.274678 3.147470 2.468655 5.428573 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2317414 0.1370473 0.0940759</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= 258 258 258 258 258 MxSgAt= 37 MxSgA2= 37.</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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= 14365 NPrTT= 72519 LenC2= 12608 LenP2D= 39367.</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= 267 RedAO= T EigKep= 1.27D-03 NBF= 267</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267</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= 261 261 261 261 261 MxSgAt= 37 MxSgA2= 37.</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">-1491.24552996157</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.76615035435</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.479379607225</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1491.66664640802</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.900496053671</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1491.86070142195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.194055013932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1491.97911702797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.118415606019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1491.98932524964</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010208221673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1491.99164201899</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002316769347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1491.99194966662</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000307647631</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1491.99197999637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030329752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1491.99198217374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002177367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1491.99198266769</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000493954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1491.99198271013</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1491.99198271608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1491.99198271750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001421</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1491.99198271772</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000221</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1491.99198271773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1491.99198272</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">1.479334020735e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.934237656974e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.747230946399e+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=649910508.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      235695 IEndB=      235695 NGot=   939524096 MDV=   299237871</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   299237871 LenY=   299166141</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=  35778 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">2.09073051e+00 -1.77961697e+00 -2.92417611e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">35 15 8 8 8 8 8 8 8 8 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 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016984091 0.032959197 -0.006762264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001543942 0.005601211 0.013871589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003767958 0.009289186 0.019230497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009543840 -0.013921256 0.027378662</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021203027 -0.005252301 0.020458513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013466670 -0.039695124 0.004849263</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019163502 0.021016468 -0.052914529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036848624 -0.046138549 -0.016925926</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038375376 0.036563021 -0.004930241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023321534 0.051515216 0.060469393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020325444 0.027729541 0.002750870</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003779189 -0.006960413 0.000326013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006143574 -0.001082811 -0.014643967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015240946 0.004475613 0.000635628</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003601857 0.005397130 -0.015678023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007940047 -0.023580318 0.008132285</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004920337 -0.027244567 -0.022822548</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016788772 -0.025547126 -0.000783016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008727637 0.019244741 0.000420727</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.029830775 0.001661402 -0.000280852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.044475645 -0.002022902 -0.002575904</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015271050 0.008764722 -0.009932406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009126257 -0.016575264 0.010667684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006132494 0.007270793 -0.009843718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004786417 -0.003392231 0.000803432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002506356 0.005628021 -0.003418959</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001942328 -0.003804477 -0.001502864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009120895 -0.000751434 0.001163364</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008049588 0.001525670 -0.005306428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006809462 -0.004440323 -0.004892467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006294025 -0.013626742 -0.006224691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008016318 -0.003081772 0.002099365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006932540 -0.003460804 0.001072264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006081814 0.005077465 -0.000380036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002606903 0.005380168 -0.002530537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004029443 -0.003536239 0.001949953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002190190 -0.004984910 0.006069871</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.060469393</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017302587</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">-1492.05369790845</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1492.05374452622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000046617764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1492.05374116427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003361943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1492.05374535578</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004191505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1492.05374536385</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008066</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1492.05374543718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000073336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1492.05374544172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004536</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1492.05374544188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1492.05374544189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1492.05374544191</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</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">-1492.05374544</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.477104232849e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.962124298792e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.762474865532e+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=649910508.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      235695 IEndB=      235695 NGot=   939524096 MDV=   299237871</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   299237871 LenY=   299166141</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=  35778 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="267">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267</array>
                     <array dataType="xsd:string" dictRef="x:label" size="267">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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="267">-76.549505 -18.823524 -18.823468 -18.815998 -18.808352 -18.793111 -18.775810 -18.774146 -18.764658 -14.097100 -14.075389 -10.071159 -10.037253 -10.030937 -9.998397 -9.991672 -9.991123 -9.990625 -9.971241 -9.956102 -9.946814 -9.943438 -6.517986 -4.734481 -4.734258 -4.733723 -1.018211 -1.015602 -0.996882 -0.976215 -0.963999 -0.960558 -0.957979 -0.919802 -0.908101 -0.874265 -0.791646 -0.764519 -0.756763 -0.734625 -0.692579 -0.668521 -0.654237 -0.624644 -0.606910 -0.591831 -0.572225 -0.556985 -0.534674 -0.522221 -0.517778 -0.505506 -0.495304 -0.489877 -0.480102 -0.465179 -0.449790 -0.440620 -0.432258 -0.431763 -0.421574 -0.409210 -0.406331 -0.400150 -0.390715 -0.385240 -0.380182 -0.373404 -0.369975 -0.364896 -0.350888 -0.347708 -0.344161 -0.336946 -0.322973 -0.318175 -0.314091 -0.306971 -0.306373 -0.285213 -0.272888 -0.268665 -0.266952 -0.264989 -0.264024 -0.259268 -0.256618 -0.253428 -0.234401 -0.212999 -0.112292 -0.084150 -0.073694 -0.055430 -0.036574 -0.016082 -0.003655 0.010443 0.023384 0.028625 0.033957 0.046494 0.047073 0.052757 0.055690 0.060564 0.063346 0.068183 0.072648 0.076405 0.083885 0.087614 0.096639 0.105136 0.112252 0.117736 0.123283 0.124195 0.133027 0.141891 0.154473 0.166806 0.168582 0.172764 0.190825 0.195116 0.201908 0.207199 0.217592 0.220312 0.229577 0.243197 0.250009 0.258808 0.265864 0.274817 0.282749 0.283948 0.285258 0.296316 0.312791 0.320251 0.322429 0.326947 0.336940 0.342303 0.345049 0.356341 0.366605 0.370069 0.383327 0.386171 0.394386 0.397642 0.401345 0.411822 0.413574 0.420006 0.431188 0.436583 0.451138 0.454688 0.456055 0.457571 0.469433 0.475704 0.481634 0.491303 0.497717 0.510047 0.526599 0.538204 0.570866 0.576563 0.583366 0.586485 0.590104 0.606484 0.621785 0.628135 0.637810 0.660915 0.665040 0.690629 0.715466 0.724443 0.731222 0.743569 0.751983 0.763196 0.764328 0.774501 0.786741 0.793433 0.800068 0.806338 0.807824 0.817720 0.823173 0.836076 0.845894 0.880627 0.884969 0.901264 0.920164 0.937166 0.952470 0.958109 0.969277 0.980991 0.992745 1.005793 1.025084 1.038561 1.043034 1.063081 1.083613 1.097236 1.101868 1.129514 1.142505 1.154594 1.186778 1.194037 1.214876 1.234446 1.273305 1.306441 1.321994 1.361200 1.382807 1.440024 1.480403 1.514908 1.558902 1.662973 1.684739 1.722497 1.756113 1.781040 4.585735 4.592882 4.681169 6.134204 7.020217 22.289204 22.365194 22.417595 22.474061 22.493356 22.533244 22.558613 22.588665 22.613993 22.663131 22.710601 31.432950 31.470869 41.367839 41.408979 41.459077 41.496028 41.516198 41.528901 41.537059 41.541059 166.477902</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.477104232849D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT15887.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-13T05:14:50.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">Br P O O O O O O O O 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">0.044998 1.403075 -0.234895 -0.404493 -0.497843 -0.236076 -0.688298 -0.691438 -0.217721 -0.577215 -0.146443 -0.393104 -0.171812 -0.062860 -0.586402 -0.047227 -0.339085 -0.170596 0.189724 0.136978 0.085411 -0.071388 -0.582721 0.237051 0.294944 0.244854 0.288810 0.299095 0.243162 0.259920 0.348378 0.288569 0.364600 0.267140 0.416994 0.414871 0.291042</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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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">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>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <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>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
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                           <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">23  C  1S</scalar>
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                           <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">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="267">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="267">1   Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2   P  1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="267">1.21486 0.78055 1.32294 0.97824 1.35244 0.49403 0.19891 0.53673 0.02118 0.01752 0.02121 0.74226 1.22732 0.95382 1.02779 1.04678 0.21079 1.82907 1.82976 1.82964 0.16581 0.16512 0.16525 0.54519 0.55936 0.55832 0.30573 0.24662 0.20734 1.13240 0.85930 0.94815 0.91936 0.93072 1.29346 1.18515 0.15780 0.45673 0.38036 1.13236 0.85943 0.94690 0.92011 1.28009 0.99575 1.16003 0.47143 0.24015 0.41896 1.13244 0.85935 0.93731 0.96792 1.25516 1.00826 1.13772 0.49061 0.29688 0.43416 1.13252 0.85918 0.97243 0.86436 1.19324 1.08534 1.10195 0.37793 0.27438 0.39485 1.13237 0.85947 0.93760 0.95561 1.10675 1.18454 1.14175 0.41382 0.44607 0.50330 1.13234 0.85953 0.93577 0.95341 1.18118 1.14150 1.12154 0.46388 0.48068 0.41603 1.13253 0.85916 0.97500 0.86067 1.19139 1.11840 1.06298 0.38033 0.29633 0.36557 1.13276 0.85898 0.97258 1.00593 1.15805 1.09248 1.05219 0.47358 0.42380 0.39931 1.15923 0.83095 0.83040 0.70592 1.00328 0.97709 1.10081 0.13385 0.09064 0.35899 1.15920 0.83105 0.83100 0.73542 1.03224 0.96791 1.11671 0.28294 0.03035 0.41757 1.17445 0.81407 0.74061 0.58440 0.89452 0.77977 0.87086 0.09826 0.04567 0.13803 1.17447 0.81390 0.74906 0.56473 0.81311 0.86120 0.87101 0.05601 0.04123 0.12024 1.17428 0.81416 0.72866 0.62995 0.88040 0.91047 0.88645 0.12756 0.24473 0.15009 1.17452 0.81401 0.75637 0.54451 0.80780 0.79712 0.89988 0.03825 0.03432 0.12846 1.17441 0.81414 0.74568 0.64049 0.94423 0.78962 0.85481 0.16619 0.06134 0.10522 1.17437 0.81392 0.75999 0.54166 0.92564 0.85926 0.80234 0.16859 -0.00404 0.18099 1.17442 0.81440 0.79118 0.13857 0.83664 0.86920 0.80846 0.16478 0.03939 0.16370 1.17424 0.81401 0.74489 0.44813 0.87750 0.90539 0.85847 -0.03102 -0.15522 0.16508 1.17452 0.81397 0.78965 0.24487 0.88020 0.82336 0.78887 0.14893 0.07233 0.16138 1.17439 0.81399 0.75607 0.50312 0.86072 0.92400 0.82549 -0.00251 0.08135 0.10813 1.17448 0.81408 0.73151 0.83122 0.90231 0.77533 0.86917 0.19281 0.15723 0.24347 0.51492 0.25831 0.50915 0.19175 0.50957 0.24969 0.50799 0.19957 0.51362 0.19592 0.51336 0.24727 0.50959 0.22921 0.48734 0.16740 0.50168 0.18164 0.48021 0.15268 0.50203 0.21943 0.45412 0.12642 0.46516 0.12620 0.50601 0.18278</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="37">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">Br P O O O O O O O O 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 H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">0.061382 1.384018 -0.263434 -0.425205 -0.519811 -0.256170 -0.681275 -0.685873 -0.242350 -0.569658 -0.191147 -0.404383 -0.140638 -0.064968 -0.546740 0.004757 -0.296138 -0.222728 0.199244 0.198537 0.101921 -0.044737 -0.691607 0.226771 0.299103 0.240747 0.292440 0.290458 0.239373 0.261201 0.345263 0.316683 0.367115 0.278544 0.419467 0.408632 0.311209</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">2.39634572e-01 -2.11244198e+00 -1.70012841e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.6091 -5.3693 -4.3213</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.9191</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-163.3447 -153.2444 -154.0967</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.3437 -18.4499 5.0977</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-6.4494 3.6509 2.7986 1.3437 -18.4499 5.0977</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-126.4198 -300.8223 1.8720 -27.7911 -71.1566 -51.4213 -46.1229 -67.0740 -37.8152 -23.2570</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4855.2431 -5951.8500 -753.0620 -267.3683 -464.5580 -127.9303 -85.5491 -192.8548 -238.8381 -2125.5585 -875.4136 -1243.9189 -201.7569 -200.0216 -65.9019</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">-1492.0537454</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.832E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.718E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-4.7949975,2.7143266,2.0806709,0.9989716,-13.717061,3.7900451</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H14Br1N2O8P1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.2396346 -2.112442 -1.7001284</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="1.03675032"
                        y3="5.06436713"
                        z3="1.17658268">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000002983 0.000000780 0.000001999</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000186076 0.000286613 -0.000109632</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000036582 0.000026792 0.000059465</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000004801 -0.000016298 0.000020337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000081730 -0.000159259 0.000044940</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000018785 -0.000006160 -0.000004916</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000210549 -0.000100486 0.000156182</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000106221 -0.000094949 -0.000053752</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000008664 -0.000008284 0.000009361</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000009054 -0.000033737 -0.000031824</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000112888 0.000014817 0.000082165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000016183 -0.000067882 -0.000016574</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000015725 0.000040248 -0.000019526</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000049699 -0.000037142 -0.000055964</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000008534 -0.000067295 -0.000007373</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000060653 0.000061610 -0.000046918</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000019517 0.000026345 0.000044970</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000029330 -0.000049853 -0.000005010</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000093265 0.000027406 -0.000041818</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000017677 0.000043764 0.000010653</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000004710 0.000028899 -0.000009534</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000051644 -0.000048685 -0.000012205</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000044570 0.000037304 0.000013962</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000007180 -0.000004445 0.000000060</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000006066 0.000014947 0.000007262</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000005689 0.000007772 -0.000009484</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000001685 0.000010468 -0.000013111</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000006486 -0.000006062 -0.000003088</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000005570 0.000001343 -0.000007941</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000007302 0.000003555 -0.000006508</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000003758 -0.000002219 -0.000009391</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000011677 -0.000015115 -0.000007039</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000001105 0.000013208 -0.000011352</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000007971 0.000002618 -0.000000274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000045673 0.000030381 0.000003652</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000010032 0.000062768 0.000008703</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000024150 -0.000023767 0.000019527</array>
                     </property>
                  </atom>
                  <atom elementType="P"
                        id="a2"
                        x3="3.30506856"
                        y3="1.16208879"
                        z3="-0.2183648"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.37585147"
                        y3="-1.82752745"
                        z3="1.17460967"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.84340697"
                        y3="-4.71592401"
                        z3="0.43746262"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.65086809"
                        y3="-0.29035145"
                        z3="0.41880118"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-3.35645453"
                        y3="-1.91639763"
                        z3="-0.721728"/>
                  <atom elementType="O"
                        id="a7"
                        x3="2.10160117"
                        y3="1.7956052"
                        z3="-1.27918192"/>
                  <atom elementType="O"
                        id="a8"
                        x3="4.37574752"
                        y3="0.50162791"
                        z3="-1.38174491"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-3.26774702"
                        y3="2.74132782"
                        z3="-1.14195715"/>
                  <atom elementType="O"
                        id="a10"
                        x3="3.83914955"
                        y3="2.13379535"
                        z3="0.9059291"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-1.47985836"
                        y3="-0.75431929"
                        z3="0.07952809"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-3.27336491"
                        y3="0.42434904"
                        z3="-0.89659039"/>
                  <atom elementType="C"
                        id="a13"
                        x3="0.86379159"
                        y3="-3.53654084"
                        z3="-0.43318097"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.50629671"
                        y3="-2.40863182"
                        z3="0.39749394"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.55401621"
                        y3="-2.98912409"
                        z3="-0.73541963"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.87436918"
                        y3="-2.08487892"
                        z3="0.48599775"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.19229963"
                        y3="-1.36497195"
                        z3="-0.49102513"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.84350959"
                        y3="0.44797517"
                        z3="0.3455432"/>
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                        id="a19"
                        x3="-2.75707804"
                        y3="-0.82192974"
                        z3="-0.52699582"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.37536289"
                        y3="1.67568796"
                        z3="-0.02005421"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.67713376"
                        y3="1.70703595"
                        z3="-0.72073216"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.74679117"
                        y3="2.98141409"
                        z3="0.21386506"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.36818859"
                        y3="3.24716992"
                        z3="0.95353382"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.42613984"
                        y3="-3.74721579"
                        z3="-1.36627237"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.21006353"
                        y3="-2.80408817"
                        z3="1.14583583"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-0.54864165"
                        y3="-2.39202436"
                        z3="-1.66434614"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.30771537"
                        y3="-3.78222905"
                        z3="-0.85299075"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.57984849"
                        y3="-2.55533714"
                        z3="1.19010816"/>
                  <atom elementType="H"
                        id="a29"
                        x3="1.50685444"
                        y3="-0.94105433"
                        z3="-1.25067185"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.06934585"
                        y3="-1.8091829"
                        z3="-0.99602847"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.33629266"
                        y3="-5.44360961"
                        z3="-0.00337321"/>
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                        id="a32"
                        x3="0.11161917"
                        y3="0.33468521"
                        z3="0.86679456"/>
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                        id="a33"
                        x3="-4.19242397"
                        y3="0.40967534"
                        z3="-1.35118884"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.27960779"
                        y3="3.81080654"
                        z3="-0.27105947"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.47444118"
                        y3="2.45106603"
                        z3="-0.85194097"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.81943269"
                        y3="1.15147736"
                        z3="-1.98177522"/>
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                        id="a37"
                        x3="0.94381343"
                        y3="2.53818372"
                        z3="1.55743671"/>
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               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a8 a36" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">399.00406099999987</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H14BrN2O8P/c12-2-1-6-4-14(11(17)13-10(6)16)9-3-7(15)8(22-9)5-21-23(18,19)20/h1-2,4,7-9,13,15,18-19H,3,5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,15,18,17,20,13,14,16,21,19,1,12,11,4,9,6,7,8,10,5,3,2/E:(18,19)/CRV:1.3,2.3,4.3,6.3,10.3,11.3,16.1,17.1,20.1,23.4/rA:37BrP4OOOO1OOO1O1NNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2;;s2;s2;;s2;;;s4;s3s13;s13;s3s11s15;s5s14;s11;s6s11s12;s18;s9s12s20;s20;s1s22;s13;s14;s15;s15;s16;s17;s17;s4;s18;s12;s22;s7;s8;s23;/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-KIMIK2035</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000134220</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">13-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H14BrN2O8P)]</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="1.03675"
                        y3="5.06437"
                        z3="1.17658"/>
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                        id="a2"
                        x3="3.30507"
                        y3="1.16209"
                        z3="-0.21837"/>
                  <atom elementType="O"
                        id="a3"
                        x3="0.37585"
                        y3="-1.82753"
                        z3="1.17461"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.84341"
                        y3="-4.71592"
                        z3="0.43746"/>
                  <atom elementType="O"
                        id="a5"
                        x3="2.65087"
                        y3="-0.29035"
                        z3="0.4188"/>
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                        id="a6"
                        x3="-3.35645"
                        y3="-1.9164"
                        z3="-0.72173"/>
                  <atom elementType="O"
                        id="a7"
                        x3="2.1016"
                        y3="1.79561"
                        z3="-1.27918"/>
                  <atom elementType="O"
                        id="a8"
                        x3="4.37575"
                        y3="0.50163"
                        z3="-1.38175"/>
                  <atom elementType="O"
                        id="a9"
                        x3="-3.26775"
                        y3="2.74133"
                        z3="-1.14196"/>
                  <atom elementType="O"
                        id="a10"
                        x3="3.83915"
                        y3="2.1338"
                        z3="0.90593"/>
                  <atom elementType="N"
                        id="a11"
                        x3="-1.47986"
                        y3="-0.75432"
                        z3="0.07953"/>
                  <atom elementType="N"
                        id="a12"
                        x3="-3.27337"
                        y3="0.42435"
                        z3="-0.89659"/>
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                        id="a13"
                        x3="0.86379"
                        y3="-3.53654"
                        z3="-0.43318"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.5063"
                        y3="-2.40863"
                        z3="0.39749"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.55402"
                        y3="-2.98912"
                        z3="-0.73542"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.87437"
                        y3="-2.08488"
                        z3="0.4860"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.1923"
                        y3="-1.36497"
                        z3="-0.49103"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.84351"
                        y3="0.44798"
                        z3="0.34554"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.75708"
                        y3="-0.82193"
                        z3="-0.5270"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.37536"
                        y3="1.67569"
                        z3="-0.02005"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.67713"
                        y3="1.70704"
                        z3="-0.72073"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-0.74679"
                        y3="2.98141"
                        z3="0.21387"/>
                  <atom elementType="C"
                        id="a23"
                        x3="0.36819"
                        y3="3.24717"
                        z3="0.95353"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.42614"
                        y3="-3.74722"
                        z3="-1.36627"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.21006"
                        y3="-2.80409"
                        z3="1.14584"/>
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                        id="a26"
                        x3="-0.54864"
                        y3="-2.39202"
                        z3="-1.66435"/>
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                        id="a27"
                        x3="-1.30772"
                        y3="-3.78223"
                        z3="-0.85299"/>
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                        id="a28"
                        x3="-1.57985"
                        y3="-2.55534"
                        z3="1.19011"/>
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                        id="a29"
                        x3="1.50685"
                        y3="-0.94105"
                        z3="-1.25067"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.06935"
                        y3="-1.80918"
                        z3="-0.99603"/>
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                        id="a31"
                        x3="0.33629"
                        y3="-5.44361"
                        z3="-0.00337"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.11162"
                        y3="0.33469"
                        z3="0.8668"/>
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                        id="a33"
                        x3="-4.19242"
                        y3="0.40968"
                        z3="-1.35119"/>
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                        id="a34"
                        x3="-1.27961"
                        y3="3.81081"
                        z3="-0.27106"/>
                  <atom elementType="H"
                        id="a35"
                        x3="1.47444"
                        y3="2.45107"
                        z3="-0.85194"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.81943"
                        y3="1.15148"
                        z3="-1.98178"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.94381"
                        y3="2.53818"
                        z3="1.55744"/>
               </atomArray>
               <bondArray>
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                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a8" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a16" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a31" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a19" order="S"/>
                  <bond atomRefs2="a7 a35" order="S"/>
                  <bond atomRefs2="a8 a36" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a15 a27" order="S"/>
                  <bond atomRefs2="a16 a28" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a37" order="S"/>
               </bondArray>
               <formula concise="C 11 H 14 Br 1 N 2 O 8 P 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">399.00406099999987</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/C11H14BrN2O8P/c12-2-1-6-4-14(11(17)13-10(6)16)9-3-7(15)8(22-9)5-21-23(18,19)20/h1-2,4,7-9,13,15,18-19H,3,5H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,15,18,17,20,13,14,16,21,19,1,12,11,4,9,6,7,8,10,5,3,2/E:(18,19)/CRV:1.3,2.3,4.3,6.3,10.3,11.3,16.1,17.1,20.1,23.4/rA:37BrP4OOOO1OOO1O1NNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2;;s2;s2;;s2;;;s4;s3s13;s13;s3s11s15;s5s14;s11;s6s11s12;s18;s9s12s20;s20;s1s22;s13;s14;s15;s15;s16;s17;s17;s4;s18;s12;s22;s7;s8;s23;/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-17628.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=000134220-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000134220</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">79 31 16 16 16 16 16 16 16 16 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 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">78.9183361 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">3 1 0 0 0 0 0 0 0 0 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 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000504 0.000096 0.049293 0.017994</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">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.285400e-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">2230.4913721373</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">267</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">615</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">267</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">90</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">90</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">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</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="1.03675"
                                 y3="5.064367"
                                 z3="1.176583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="3.305069"
                                 y3="1.162089"
                                 z3="-0.218365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="0.375851"
                                 y3="-1.827527"
                                 z3="1.17461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.843407"
                                 y3="-4.715924"
                                 z3="0.437463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="2.650868"
                                 y3="-0.290351"
                                 z3="0.418801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-3.356455"
                                 y3="-1.916398"
                                 z3="-0.721728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="2.101601"
                                 y3="1.795605"
                                 z3="-1.279182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="4.375748"
                                 y3="0.501628"
                                 z3="-1.381745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-3.267747"
                                 y3="2.741328"
                                 z3="-1.141957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="3.83915"
                                 y3="2.133795"
                                 z3="0.905929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-1.479858"
                                 y3="-0.754319"
                                 z3="0.079528">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-3.273365"
                                 y3="0.424349"
                                 z3="-0.89659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.863792"
                                 y3="-3.536541"
                                 z3="-0.433181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.506297"
                                 y3="-2.408632"
                                 z3="0.397494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.554016"
                                 y3="-2.989124"
                                 z3="-0.73542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.874369"
                                 y3="-2.084879"
                                 z3="0.485998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.1923"
                                 y3="-1.364972"
                                 z3="-0.491025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.84351"
                                 y3="0.447975"
                                 z3="0.345543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.757078"
                                 y3="-0.82193"
                                 z3="-0.526996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.375363"
                                 y3="1.675688"
                                 z3="-0.020054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.677134"
                                 y3="1.707036"
                                 z3="-0.720732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.746791"
                                 y3="2.981414"
                                 z3="0.213865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="0.368189"
                                 y3="3.24717"
                                 z3="0.953534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.42614"
                                 y3="-3.747216"
                                 z3="-1.366272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.210064"
                                 y3="-2.804088"
                                 z3="1.145836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.548642"
                                 y3="-2.392024"
                                 z3="-1.664346">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.307715"
                                 y3="-3.782229"
                                 z3="-0.852991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.579848"
                                 y3="-2.555337"
                                 z3="1.190108">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.506854"
                                 y3="-0.941054"
                                 z3="-1.250672">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.069346"
                                 y3="-1.809183"
                                 z3="-0.996028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.336293"
                                 y3="-5.44361"
                                 z3="-0.003373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.111619"
                                 y3="0.334685"
                                 z3="0.866795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.192424"
                                 y3="0.409675"
                                 z3="-1.351189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.279608"
                                 y3="3.810807"
                                 z3="-0.271059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.474441"
                                 y3="2.451066"
                                 z3="-0.851941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.819433"
                                 y3="1.151477"
                                 z3="-1.981775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.943813"
                                 y3="2.538184"
                                 z3="1.557437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a8 a36" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 14 Br 1 N 2 O 8 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">399.00406099999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14BrN2O8P/c12-2-1-6-4-14(11(17)13-10(6)16)9-3-7(15)8(22-9)5-21-23(18,19)20/h1-2,4,7-9,13,15,18-19H,3,5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,15,18,17,20,13,14,16,21,19,1,12,11,4,9,6,7,8,10,5,3,2/E:(18,19)/CRV:1.3,2.3,4.3,6.3,10.3,11.3,16.1,17.1,20.1,23.4/rA:37BrP4OOOO1OOO1O1NNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2;;s2;s2;;s2;;;s4;s3s13;s13;s3s11s15;s5s14;s11;s6s11s12;s18;s9s12s20;s20;s1s22;s13;s14;s15;s15;s16;s17;s17;s4;s18;s12;s22;s7;s8;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 4.724291 0.000000 6.923510 4.411179 0.000000 9.810085 6.406319 3.017421 0.000000 5.643812 1.715675 2.847782 4.780477 0.000000 8.463741 7.355702 4.187374 5.178794 6.327145 0.000000 4.224866 1.724822 4.703870 6.850542 2.745187 6.624205 0.000000 6.205847 1.713480 5.287636 6.558186 2.616182 8.128311 2.618519 0.000000 5.413024 6.822677 6.286233 8.660644 6.830596 4.677486 5.453725 7.968486 0.000000 4.063859 1.579079 5.268653 7.490834 2.743318 8.416060 2.812145 2.861007 7.420978 0.000000 6.433813 5.163031 2.407205 4.606516 4.170524 2.348203 4.601636 6.164482 4.111949 6.108681 0.000000 6.663701 6.654325 4.762100 6.719369 6.110449 2.348739 5.560304 7.664873 2.329942 7.533867 2.357696 0.000000 8.751964 5.299349 2.396624 1.466077 3.802271 4.529747 5.538923 5.435110 7.548749 6.542070 3.673734 5.746257 0.000000 7.528158 4.045357 1.489799 2.400962 2.407823 5.014111 4.565220 4.457472 7.189123 5.131701 3.428553 5.704875 1.541108 0.000000 8.428820 5.691437 2.421193 2.512028 4.345904 3.000765 5.499237 6.075003 6.353557 6.945375 2.552582 4.367223 1.549578 2.421849 0.000000 7.432429 5.339160 1.450333 3.142532 3.956279 2.765455 5.199078 6.143469 5.627679 6.339623 1.517308 3.736704 2.444057 2.404209 1.553109 0.000000 6.741855 2.774642 2.507545 3.729676 1.480837 5.580858 3.258629 3.007494 6.862764 4.111565 3.766055 5.765383 2.546368 1.532740 3.199977 3.298075 0.000000 5.053423 4.247194 2.711476 5.433230 3.572278 3.611678 3.623468 5.497914 3.653635 5.008326 1.386079 2.729038 4.404277 3.699256 3.614684 2.536933 3.633561 0.000000 7.207205 6.386017 3.704313 5.390442 5.515704 1.262946 5.569922 7.304766 3.651817 7.368840 1.415533 1.398701 4.526435 4.642055 3.097362 2.483101 4.979210 2.456771 0.000000 4.328207 4.712701 4.094690 6.781222 4.502048 4.161749 3.699873 6.025603 2.444457 5.315868 2.434290 2.436509 5.687866 5.015973 4.790285 3.827394 4.711226 1.387014 2.899004 0.000000 5.353915 6.027943 5.040454 7.415527 5.803076 3.686564 4.812070 7.185617 1.263335 6.729792 2.851693 1.425378 6.333715 5.974132 5.153811 4.368613 5.762064 2.466648 2.537635 1.478695 0.000000 2.906293 4.462548 5.030832 7.863062 4.721285 5.627987 3.427633 5.910644 2.872475 4.714686 3.809348 3.762349 6.745101 5.844888 6.048605 5.075200 5.293977 2.538702 4.365267 1.467904 2.494741 0.000000 1.949084 3.787634 5.079516 7.993937 4.243892 6.583457 3.177543 5.389996 4.226936 3.645468 4.493448 4.965097 6.941710 5.795909 6.526438 5.494842 5.165848 3.110203 5.340116 2.541142 3.801207 1.364154 0.000000 9.179419 5.380459 3.353266 2.128716 4.078769 5.161448 5.584505 5.172340 8.011498 6.750689 4.415042 6.301421 1.109630 2.215650 2.212170 3.389190 2.651065 5.067667 5.173103 6.250489 6.855833 7.245200 7.444608 0.000000 7.955514 4.334817 2.078181 2.454518 2.653632 5.938175 5.200928 4.691120 8.123549 5.205206 4.353630 6.682986 2.200507 1.100768 3.348657 3.235178 2.179606 4.532185 5.603554 5.855167 6.907895 6.563809 6.328286 2.795481 0.000000 8.135239 5.438168 3.038588 3.428690 4.358141 2.999760 4.970752 5.718628 5.832472 6.807501 2.567165 3.993184 2.195599 2.911054 1.104292 2.196455 3.153455 3.491732 2.938699 4.464689 4.714147 5.695680 6.284456 2.413536 3.959467 0.000000 9.374324 6.791672 3.281222 2.676637 5.429645 2.774147 6.551130 7.136719 6.817773 8.036377 3.172927 4.643380 2.225319 3.371816 1.100409 2.204921 4.268988 4.421153 3.312144 5.521523 5.659049 6.870203 7.448801 2.781842 4.162552 1.779651 0.000000 8.056467 6.298053 2.086793 3.332683 4.860456 2.686949 6.211373 7.171373 6.028448 7.171768 2.118266 4.012585 3.093413 3.189679 2.224446 1.102181 4.297939 3.205521 2.709062 4.405437 4.798247 5.683542 6.125349 4.122089 3.798325 3.039402 2.398661 0.000000 6.494432 2.953379 2.819041 4.188031 2.125870 4.988271 2.800686 3.213886 6.030636 4.420999 3.274866 4.983994 2.796135 2.206861 2.950807 3.161421 1.107523 3.162517 4.326548 4.082761 4.979857 4.754949 4.867885 2.809702 3.115871 2.549805 4.018983 4.253357 0.000000 7.489818 3.080387 3.459324 3.931774 2.117479 6.432546 3.743154 2.682408 7.803025 4.444898 4.792162 6.725216 2.857452 2.178156 3.819546 4.222002 1.105243 4.712220 5.928058 5.731692 6.742523 6.243121 6.055060 2.567719 2.513122 3.725076 4.803336 5.191430 1.805512 0.000000 10.597194 7.245351 3.803323 0.990469 5.664942 5.156903 7.559777 7.318672 9.015469 8.397256 5.029386 6.946971 2.024822 3.277300 2.711650 3.603645 4.507533 6.018675 5.585969 7.322189 7.792758 8.497134 8.743360 2.433724 3.434935 3.585264 2.486926 3.665803 4.816532 4.654460 0.000000 4.829257 3.472793 2.199938 5.121376 2.653140 4.429257 3.271014 4.823546 4.609461 4.139181 2.082911 3.817811 4.152360 3.113063 3.749382 2.640354 3.010273 1.093988 3.392615 2.189956 3.490091 2.858034 2.925051 4.834922 3.785925 3.778566 4.682003 3.364197 2.838637 4.100540 5.847766 0.000000 7.443121 7.619831 5.679249 7.404771 7.103066 2.550624 6.445210 8.568720 2.517024 8.518999 3.280221 1.025449 6.479250 6.593646 5.016873 4.539553 6.682361 3.754410 2.063096 3.363115 2.092062 4.575546 5.844854 6.989151 7.586518 4.607031 5.112906 4.698408 5.858015 7.601498 7.522422 4.842506 0.000000 3.005427 5.295068 6.051555 8.815574 5.722241 6.108787 4.063241 6.645851 2.419699 5.513561 4.582945 3.979253 7.655323 6.847602 6.854282 5.957891 6.236282 3.446595 4.869361 2.151954 2.565373 1.098607 2.128979 8.102115 7.611980 6.399271 7.615355 6.538573 5.595015 7.143057 9.398246 3.913266 4.606395 0.000000 3.337038 2.326817 4.860058 7.309344 3.242550 6.513774 1.002743 3.535334 4.759906 2.963548 4.457579 5.162484 6.033216 5.017845 5.807227 5.280321 3.899709 3.289261 5.359463 3.068327 4.219760 2.520136 2.262148 6.219772 5.670000 5.311157 6.826006 6.209889 3.415628 4.551286 8.021306 3.048017 6.043996 3.125877 0.000000 6.292426 2.324441 6.211494 7.489185 3.541794 8.822965 2.880130 0.989543 8.284649 3.203863 6.896528 8.197544 6.326354 5.414071 6.897241 6.998806 3.931498 6.162812 7.963306 6.519098 7.622165 6.257184 5.729009 5.990866 5.677786 6.439984 7.947173 8.046870 3.985772 3.577710 8.216313 5.562824 9.064297 6.869999 3.762237 0.000000 2.556421 3.259239 4.419114 7.340743 3.494444 6.597742 3.152508 4.956262 5.006519 2.995158 4.347295 5.317437 6.393062 5.112029 6.168616 5.081976 4.581435 3.005359 5.415886 2.934443 4.357995 2.204491 1.094853 6.948882 5.505695 6.075711 7.129317 5.696293 4.506394 5.471533 8.155627 2.454576 6.274678 3.147470 2.468655 5.428573 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H14BrN2O8P</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="-4.48058"
                                 y3="0.372875"
                                 z3="-0.598299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="P"
                                 id="a2"
                                 x3="-1.044871"
                                 y3="-2.675054"
                                 z3="0.508478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.331422"
                                 y3="-0.571623"
                                 z3="-1.398019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.109646"
                                 y3="-1.661704"
                                 z3="-0.953019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.428074"
                                 y3="-2.39914"
                                 z3="-0.326894">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="3.485117"
                                 y3="3.11318"
                                 z3="0.222263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-1.258164"
                                 y3="-1.316305"
                                 z3="1.549305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-0.503774"
                                 y3="-3.821291"
                                 z3="1.661461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-0.986898"
                                 y3="4.116507"
                                 z3="1.156764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-2.241516"
                                 y3="-3.01585"
                                 z3="-0.463834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="1.843251"
                                 y3="1.523929"
                                 z3="-0.318674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="1.224632"
                                 y3="3.578498"
                                 z3="0.65846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.071216"
                                 y3="-1.374844"
                                 z3="0.041342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.735166"
                                 y3="-1.773258"
                                 z3="-0.615354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.896401"
                                 y3="0.141915"
                                 z3="0.306058">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.944456"
                                 y3="0.612425"
                                 z3="-0.82733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.681087"
                                 y3="-2.164105"
                                 z3="0.426495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.505714"
                                 y3="1.171381"
                                 z3="-0.40765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.268833"
                                 y3="2.774618"
                                 z3="0.189647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.517539"
                                 y3="1.985958"
                                 z3="0.054115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.170627"
                                 y3="3.2871"
                                 z3="0.665032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.949418"
                                 y3="1.666083"
                                 z3="0.007811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.546535"
                                 y3="0.613405"
                                 z3="-0.621662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.263093"
                                 y3="-1.932533"
                                 z3="0.981259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.868403"
                                 y3="-2.578741"
                                 z3="-1.353686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.431468"
                                 y3="0.311623"
                                 z3="1.293225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="4.846421"
                                 y3="0.696816"
                                 z3="0.284913">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="3.471222"
                                 y3="1.161643"
                                 z3="-1.624626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.51761"
                                 y3="-1.369425"
                                 z3="1.180395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="1.975939"
                                 y3="-3.098799"
                                 z3="0.937347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.980724"
                                 y3="-1.318466"
                                 z3="-0.629851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.337605"
                                 y3="0.195631"
                                 z3="-0.872905">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="1.50024"
                                 y3="4.487022"
                                 z3="1.045977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.572726"
                                 y3="2.394674"
                                 z3="0.544075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.803725"
                                 y3="-0.57279"
                                 z3="1.155552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.158092"
                                 y3="-4.078851"
                                 z3="2.357684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-2.063785"
                                 y3="-0.133871"
                                 z3="-1.259811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a2 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a16" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a31" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a19" order="S"/>
                           <bond atomRefs2="a7 a35" order="S"/>
                           <bond atomRefs2="a8 a36" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a15 a27" order="S"/>
                           <bond atomRefs2="a16 a28" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a23 a37" order="S"/>
                        </bondArray>
                        <formula concise="C 11 H 14 Br 1 N 2 O 8 P 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">399.00406099999987</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H14BrN2O8P/c12-2-1-6-4-14(11(17)13-10(6)16)9-3-7(15)8(22-9)5-21-23(18,19)20/h1-2,4,7-9,13,15,18-19H,3,5H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,15,18,17,20,13,14,16,21,19,1,12,11,4,9,6,7,8,10,5,3,2/E:(18,19)/CRV:1.3,2.3,4.3,6.3,10.3,11.3,16.1,17.1,20.1,23.4/rA:37BrP4OOOO1OOO1O1NNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s2;;s2;s2;;s2;;;s4;s3s13;s13;s3s11s15;s5s14;s11;s6s11s12;s18;s9s12s20;s20;s1s22;s13;s14;s15;s15;s16;s17;s17;s4;s18;s12;s22;s7;s8;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2317414 0.1370473 0.0940759</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= 14365 NPrTT= 72519 LenC2= 12608 LenP2D= 39367.</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= 267 RedAO= T EigKep= 1.27D-03 NBF= 267</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 267 1.00D-06 EigRej= -1.00D+00 NBFU= 267</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= 261 261 261 261 261 MxSgAt= 37 MxSgA2= 37.</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">-1491.32030200637</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1490.53931329312</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.780988713245</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1491.58631247252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.046999179399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1491.79830569058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.211993218059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1492.02645457427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.228148883696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1492.04196614523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015511570954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1492.05295659784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010990452615</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1492.05359834293</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000641745088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1492.05370261015</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000104267219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1492.05371271729</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010107137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1492.05371458060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001863309</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1492.05371478256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000201967</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1492.05371484879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000066224</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1492.05371485854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1492.05371485948</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000935</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1492.05371485960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000125</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1492.05371485954</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000066</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">-1492.05371486</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">17</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.477104332571e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.962124315501e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.762474895933e+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=649910944.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      236131 IEndB=      236131 NGot=   939524096 MDV=   299237435</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   299237435 LenY=   299165705</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=  35778 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=    37.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     38 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=1111111111111111111111111111111111111</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= 939523455 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=649686146.</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= 35778 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 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 8.16D+02 2.21D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 111 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 3.61D+02 3.53D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 1.36D+00 2.41D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 1.36D-03 3.86D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">104 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 2.93D-07 4.35D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 2.17D-11 3.32D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 3.38D-15 8.55D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 566 with 114 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 209.59 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">305.031 16.684 198.864 2.274 17.606 124.870</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">596.097 34.607 341.255 6.648 64.419 246.722</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">PT4317.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-13T05:32:57.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <array dataType="xsd:double" dictRef="g:alphavirt" size="177">-0.11229 -0.08415 -0.07370 -0.05543 -0.03657 -0.01609 -0.00366 0.01045 0.02337 0.02861 0.03394 0.04648 0.04706 0.05272 0.05568 0.06056 0.06334 0.06818 0.07265 0.07639 0.08387 0.08760 0.09663 0.10513 0.11225 0.11774 0.12326 0.12419 0.13302 0.14191 0.15448 0.16677 0.16856 0.17278 0.19083 0.19510 0.20190 0.20723 0.21760 0.22024 0.22956 0.24327 0.25001 0.25881 0.26583 0.27481 0.28279 0.28393 0.28527 0.29634 0.31280 0.32023 0.32241 0.32700 0.33695 0.34231 0.34505 0.35633 0.36660 0.37010 0.38335 0.38619 0.39439 0.39763 0.40134 0.41179 0.41359 0.42002 0.43117 0.43659 0.45113 0.45468 0.45607 0.45751 0.46940 0.47570 0.48164 0.49130 0.49772 0.51002 0.52661 0.53821 0.57086 0.57655 0.58337 0.58650 0.59012 0.60649 0.62178 0.62813 0.63780 0.66092 0.66505 0.69062 0.71546 0.72445 0.73121 0.74355 0.75198 0.76321 0.76432 0.77449 0.78673 0.79343 0.80007 0.80633 0.80782 0.81773 0.82318 0.83608 0.84590 0.88062 0.88497 0.90128 0.92017 0.93721 0.95247 0.95812 0.96928 0.98103 0.99275 1.00586 1.02509 1.03853 1.04304 1.06310 1.08363 1.09726 1.10187 1.12953 1.14251 1.15459 1.18677 1.19404 1.21489 1.23442 1.27332 1.30643 1.32203 1.36120 1.38282 1.44004 1.48041 1.51491 1.55890 1.66295 1.68473 1.72252 1.75609 1.78104 4.58573 4.59285 4.68117 6.13420 7.02024 22.28921 22.36520 22.41759 22.47406 22.49335 22.53324 22.55862 22.58866 22.61400 22.66314 22.71061 31.43295 31.47087 41.36784 41.40896 41.45908 41.49606 41.51620 41.52889 41.53706 41.54106 166.47790</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="37">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">Br P O O O O O O O O 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 H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="37">0.061403 1.384053 -0.263293 -0.425307 -0.519754 -0.256203 -0.681256 -0.685901 -0.242367 -0.569664 -0.190991 -0.404427 -0.140532 -0.065011 -0.546545 0.004263 -0.296366 -0.222872 0.199283 0.198505 0.102014 -0.044659 -0.691682 0.226796 0.299088 0.240702 0.292403 0.290564 0.239453 0.261279 0.345256 0.316784 0.367129 0.278516 0.419484 0.408625 0.311227</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">Br P O O O O O O O O N N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">0.061403 1.384053 -0.263293 -0.080051 -0.519754 -0.256203 -0.261772 -0.277275 -0.242367 -0.569664 -0.190991 -0.037298 0.086264 0.234077 -0.013439 0.294827 0.204367 0.093912 0.199283 0.198505 0.102014 0.233857 -0.380455</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">2.19665222e+00 -6.50829075e-01 1.46992809e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.05030568e+02 1.66836021e+01 1.98864047e+02 2.27396592e+00 1.76060829e+01 1.24869521e+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">-3.1081 -0.0012 0.0002 0.0011 2.8256 4.1714 19.7110 38.9112 42.8591</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="105">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="105">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="105">19.6575 38.8985 42.8449 48.7891 58.2149 61.1642 78.4704 89.5742 107.6036 128.8370 152.3751 155.5249 169.5574 176.0998 178.7485 187.4865 209.0441 221.2951 264.1827 271.9158 281.1529 306.4667 322.2390 330.0693 333.6218 354.0144 362.5041 391.6736 403.5302 405.0495 433.7786 448.6172 506.2171 523.6920 546.9409 556.2458 614.7940 640.3938 662.6678 699.6699 704.4330 720.8782 722.3405 732.3713 740.3603 762.3177 774.2757 782.3834 806.4664 817.5172 865.0889 872.4901 935.6288 946.3534 960.6314 963.8376 990.6990 996.8365 1015.9536 1036.8212 1047.3536 1053.7200 1054.8697 1077.9279 1089.9714 1103.2077 1127.2761 1167.0906 1186.8500 1193.3584 1217.6624 1228.0704 1233.4409 1254.6572 1269.8810 1278.5975 1285.3029 1314.1054 1325.8295 1336.8690 1357.3306 1367.4577 1368.2951 1387.7598 1410.0066 1456.9705 1470.3074 1593.0530 1596.2975 1629.9419 1650.7508 2979.8100 2992.5724 3038.7063 3062.7814 3064.2160 3100.7052 3114.6081 3119.2660 3157.1480 3161.5437 3361.4440 3522.4621 3568.4801 3613.0339</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="105">10.4716 12.8151 9.5016 9.3200 11.1307 6.9282 5.9724 5.7175 5.2512 7.1071 2.7253 6.3775 3.4495 5.3003 5.3591 2.4125 5.6859 4.0616 5.5833 5.6578 1.1888 4.5764 3.8928 5.9756 6.5229 8.2693 5.3552 7.2480 9.2360 7.1704 3.5791 2.7838 6.9975 3.3233 1.1452 4.7387 5.0979 11.4321 4.4437 5.6507 2.7066 5.5370 3.9778 6.7614 11.1938 6.2870 4.4291 1.9982 3.5533 2.0709 2.9200 3.4030 3.0308 2.5200 5.7587 1.3108 1.9684 1.1912 1.2175 3.7285 4.4020 2.2292 2.0687 2.8406 2.6818 2.2744 4.7739 1.4351 1.3260 1.8628 1.1534 1.9200 1.2971 1.3822 1.5881 1.3964 1.3798 1.5166 1.2892 1.5071 2.0210 1.5868 1.4078 1.5634 4.3867 1.0886 1.0842 5.7006 6.1243 11.9496 5.7561 1.0826 1.0598 1.0651 1.1046 1.0880 1.0893 1.1012 1.0901 1.0946 1.0931 1.0675 1.0771 1.0664 1.0665</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="105">0.0024 0.0114 0.0103 0.0131 0.0222 0.0153 0.0217 0.0270 0.0358 0.0695 0.0373 0.0909 0.0584 0.0968 0.1009 0.0500 0.1464 0.1172 0.2296 0.2465 0.0554 0.2532 0.2382 0.3836 0.4278 0.6106 0.4146 0.6551 0.8861 0.6931 0.3968 0.3301 1.0565 0.5370 0.2018 0.8639 1.1353 2.7623 1.1497 1.6298 0.7913 1.6953 1.2229 2.1367 3.6150 2.1526 1.5644 0.7206 1.3616 0.8155 1.2875 1.5263 1.5632 1.3297 3.1310 0.7175 1.1383 0.6974 0.7404 2.3615 2.8451 1.4583 1.3563 1.9447 1.8772 1.6309 3.5743 1.1517 1.1005 1.5630 1.0076 1.7060 1.1627 1.2820 1.5089 1.3450 1.3430 1.5430 1.3352 1.5870 2.1937 1.7482 1.5529 1.7740 5.1384 1.3615 1.3810 8.5238 9.1946 18.7046 9.2415 5.6638 5.5918 5.7943 6.1050 6.0188 6.1705 6.2940 6.2490 6.4282 6.4372 7.1066 7.8737 8.0008 8.2030</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="105">1.4574 1.6299 0.4195 0.5446 0.3070 11.7511 1.5952 1.9604 0.5026 1.0298 28.4403 11.6897 2.2190 6.7828 17.5939 35.9177 6.1946 21.9159 13.4171 10.5546 128.1560 2.3169 21.9015 8.2619 55.0148 64.9293 26.7190 15.6366 36.4873 2.1674 2.1824 3.7713 52.3752 12.6080 116.6839 37.1201 2.9398 16.4707 3.3325 12.2798 5.3897 143.3289 5.8712 140.0060 183.7489 27.2357 12.8354 67.6629 26.2297 71.5185 11.8163 4.9407 52.5397 37.8855 149.6695 7.1164 13.0116 106.0498 77.3470 78.1516 83.6259 36.7311 64.2086 10.3701 18.9787 88.6580 13.3136 43.5074 18.0787 1.0179 9.7281 28.3486 10.0443 19.6519 211.6072 30.2652 5.3592 28.8806 4.2764 111.2914 47.2468 14.9187 7.6496 1.0959 151.6078 12.5335 14.9806 15.3132 21.3440 313.6179 825.9014 34.2085 27.6626 11.5388 14.1330 9.6267 9.7800 10.9834 12.0131 30.4373 10.7648 451.8782 71.1265 11.4826 86.2888</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="37">35 15 8 8 8 8 8 8 8 8 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 1 1</array>
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               <property dictRef="cml:molmass">
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               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H14BrN2O8P/c12-2-1-6-4-14(11(17)13-10(6)16)9-3-7(15)8(22-9)5-21-23(18,19)20/h1-2,4,7-9,13,15,18-19H,3,5H2">
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            </molecule>
         </module>
      </module>
   </module>
</module>
