<?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-KIMIK2106</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000146585</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-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="O"
                        id="a1"
                        x3="3.7581"
                        y3="-0.8939"
                        z3="1.0966"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.7576"
                        y3="-0.8917"
                        z3="-1.0987"/>
                  <atom elementType="O" id="a3" x3="3.6334" y3="2.5632" z3="1.0980"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.6329"
                        y3="2.5638"
                        z3="-1.0973"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.2423"
                        y3="-4.7803"
                        z3="0.0009"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.9440"
                        y3="-4.5814"
                        z3="0.0002"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.2277"
                        y3="-0.6096"
                        z3="-0.0007"/>
                  <atom elementType="N" id="a8" x3="3.1252" y3="2.2398" z3="0.0003"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.7958"
                        y3="-4.0769"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.4050"
                        y3="0.0532"
                        z3="0.0003"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.4720"
                        y3="1.4395"
                        z3="0.0004"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.6816"
                        y3="-0.4915"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.8785"
                        y3="1.8170"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.6350"
                        y3="0.6095"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.7756"
                        y3="-0.6864"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.9687"
                        y3="0.0622"
                        z3="0.0004"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.7016"
                        y3="2.1701"
                        z3="0.0004"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.8269"
                        y3="-1.8661"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.9231"
                        y3="1.4732"
                        z3="0.0005"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.6227"
                        y3="-2.0867"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.6669"
                        y3="-2.6612"
                        z3="-0.0005"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.5011"
                        y3="3.0504"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.0166"
                        y3="0.6315"
                        z3="-0.0004"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.8988"
                        y3="3.0729"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.6466"
                        y3="1.8793"
                        z3="-0.0005"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.6776"
                        y3="3.2561"
                        z3="0.0003"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.8234"
                        y3="-2.2973"
                        z3="-0.0005"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.5106"
                        y3="-2.7144"
                        z3="-0.0002"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.9359"
                        y3="3.9758"
                        z3="0.0002"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.6027"
                        y3="-0.2808"
                        z3="-0.0007"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.4197"
                        y3="4.0271"
                        z3="-0.0002"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.7325"
                        y3="1.9316"
                        z3="-0.0009"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a32" order="S"/>
               </bondArray>
               <formula concise="C 16 H 7 N 3 O 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">330.1876999999998</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/C16H7N3O6/c20-17(21)8-5-11-9-3-1-2-4-10(9)12-7-14(18(22)23)16(19(24)25)13(6-8)15(11)12/h1-7H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,24,23,22,18,20,17,21,14,13,12,11,15,19,10,16,9,8,7,5,6,3,4,1,2/E:(20,21)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1,23.1,24.1,25.1/rA:32O1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s1s2;s3s4;s5s6;;s10;s10;s11;s12s13;s10;s7s15;s11;s12;s8s16s17;s15;s9s18s20;s13;s14;s22;s23s24;s17;s18;s20;s22;s23;s24;s25;/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-30944.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=000146585.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000146585</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="32">0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 2 3 4 5 6 7 8 9 10 10 10 11 11 12 12 13 13 14 15 15 16 17 17 18 18 20 20 22 22 23 23 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">7 7 8 8 9 9 16 19 21 11 12 15 13 17 14 18 14 22 23 16 20 19 19 26 21 27 21 28 24 29 25 30 25 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.2515 1.2514 1.2521 1.252 1.254 1.2541 1.427 1.4257 1.4216 1.3879 1.388 1.3931 1.4563 1.3824 1.4564 1.3823 1.4249 1.3816 1.3818 1.4085 1.4086 1.4117 1.4063 1.0863 1.4063 1.0858 1.4118 1.0874 1.3979 1.0844 1.3978 1.0843 1.4085 1.0871 1.0872</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 1 2 3 3 4 5 5 6 11 11 12 10 10 13 10 10 14 11 11 14 12 12 13 10 10 16 7 7 15 11 11 19 12 12 21 8 8 16 15 15 21 9 9 18 13 13 24 14 14 25 22 22 25 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">2 16 16 4 19 19 6 21 21 12 15 15 13 17 17 14 18 18 14 22 22 13 23 23 16 20 20 15 19 19 19 26 26 21 27 27 16 17 17 21 28 28 18 20 20 24 29 29 25 30 30 25 31 31 24 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">122.5916 118.6974 118.711 122.4893 118.7482 118.7625 122.1592 118.9185 118.9223 110.34 124.8325 124.8275 107.7909 119.1365 133.0726 107.7836 119.1409 133.0754 107.0433 131.8078 121.1489 107.0422 131.8029 121.1549 115.8286 115.8341 128.3373 119.8098 119.9353 120.2548 118.3906 120.6375 120.972 118.394 119.4328 122.1732 120.6753 117.7677 121.557 120.2438 119.0269 120.7293 119.2255 119.2148 121.5597 117.7062 121.8011 120.4928 117.701 121.8061 120.4929 121.1452 119.5525 119.3023 121.1438 119.5461 119.3101</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="88">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">1 1 2 2 3 3 4 4 5 5 6 6 12 12 15 15 11 11 15 15 11 11 12 12 10 10 17 17 10 10 13 13 10 10 18 18 10 10 14 14 11 11 22 22 11 11 14 14 12 12 13 13 10 10 20 20 10 10 16 16 7 7 15 15 11 11 26 26 12 12 27 27 15 15 28 28 13 13 29 29 14 14 30 30 22 22 31 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">16 16 16 16 19 19 19 19 21 21 21 21 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 14 14 14 14 22 22 22 22 23 23 23 23 16 16 16 16 20 20 20 20 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="88">15 19 15 19 16 17 16 17 18 20 18 20 13 17 13 17 14 18 14 18 16 20 16 20 14 22 14 22 19 26 19 26 13 23 13 23 21 27 21 27 12 23 12 23 24 29 24 29 25 30 25 30 7 19 7 19 21 28 21 28 8 17 8 17 8 16 8 16 9 20 9 20 9 18 9 18 25 31 25 31 24 32 24 32 23 32 23 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="88">-89.9758 90.0797 89.9954 -89.9491 -89.9792 90.0391 90.0007 -89.981 -179.9435 0.0106 0.0213 179.9755 -0.0023 -179.9904 179.9883 0.0002 -0.0054 179.987 -179.996 -0.0036 0.0089 -179.9861 179.9981 0.0032 0.0093 -179.9946 179.9951 -0.0088 -0.0094 179.9891 -179.9939 0.0046 0.0111 179.973 -179.9798 -0.0179 -0.0005 -179.9974 179.9896 -0.0074 -0.0123 -179.9792 179.991 0.0242 179.9998 -0.0019 -0.0046 179.9937 -179.9809 0.0243 -0.0235 179.9817 -179.9529 -0.0086 0.0413 179.9856 0.0013 -179.9943 -179.9929 0.0115 -0.0369 179.9441 -179.9812 -0.0002 179.991 0.0095 -0.0075 -179.989 179.9579 0.0049 -0.0452 -179.9983 -179.9584 -0.0053 0.0371 179.9902 -0.0144 -179.999 179.9872 0.0027 0.0045 -179.996 179.9993 -0.0011 0.0149 -179.9847 179.9994 -0.0001</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">190</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</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">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 13530 NPrTT= 72177 LenC2= 11486 LenP2D= 37313.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 264 RedAO= T EigKep= 6.07D-05 NBF= 264</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264</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 6 out of a maximum of 190</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="90">0.01334 0.01349 0.01351 0.01407 0.01408 0.01714 0.01720 0.01777 0.01807 0.01823 0.01881 0.01947 0.01954 0.01961 0.01973 0.01991 0.02031 0.02043 0.02068 0.02081 0.02098 0.02109 0.02169 0.02182 0.02225 0.02231 0.02243 0.02261 0.08928 0.14329 0.15938 0.16000 0.16000 0.16000 0.16000 0.16017 0.21303 0.22000 0.22577 0.23553 0.23667 0.24516 0.24664 0.24865 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25001 0.25077 0.25162 0.26565 0.31778 0.34947 0.35087 0.35145 0.35158 0.35249 0.35307 0.35464 0.35474 0.36712 0.37589 0.38738 0.41060 0.41334 0.41434 0.41827 0.42625 0.42834 0.43115 0.43959 0.44156 0.45032 0.45563 0.45750 0.45811 0.47744 0.47865 0.48050 0.49963 0.69964 0.81745 0.82100 0.82482 0.82617 0.82710</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.06605298D-05.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00135681 0.00000357 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000392 0.00000226 0.00000226</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="180">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="180">2.43230 2.43229 2.43199 2.43195 2.43655 2.44055 2.81166 2.81878 2.81737 2.70982 2.70818 2.67638 2.79987 2.63858 2.80403 2.63403 2.72669 2.65624 2.65502 2.71209 2.70538 2.64181 2.70321 2.06722 2.71113 2.06480 2.64778 2.06747 2.68026 2.06964 2.68126 2.06933 2.67541 2.06909 2.06924 2.19579 2.04339 2.04343 2.19670 2.04293 2.04295 2.16876 2.06222 2.05221 1.93836 2.17994 2.16489 1.85806 2.06684 2.35829 1.85532 2.07048 2.35738 1.88539 2.29360 2.10420 1.88765 2.29315 2.10239 2.01145 2.04671 2.22503 2.07622 2.10811 2.09885 2.05496 2.14904 2.07919 2.04587 2.16538 2.07194 2.09090 2.03794 2.15434 2.05823 2.14496 2.07999 2.04952 2.05347 2.18019 2.07083 2.11662 2.09574 2.07118 2.11532 2.09669 2.10824 2.08834 2.08660 2.10953 2.08739 2.08626 -1.55171 1.58987 1.55562 -1.58598 -1.58692 1.55469 1.58952 -1.55205 -3.14095 0.00064 -0.00043 3.14115 0.00001 -3.14155 3.14158 0.00002 -0.00002 -3.14159 -3.14159 0.00002 -0.00002 3.14156 3.14156 -0.00005 0.00001 -3.14158 3.14156 -0.00003 0.00001 3.14157 -3.14154 0.00002 0.00002 -3.14157 3.14159 -0.00001 0.00000 -3.14159 -3.14156 0.00003 -0.00002 3.14158 3.14157 -0.00002 -3.14158 -0.00001 0.00001 3.14158 -3.14157 0.00001 0.00002 -3.14159 3.14156 -0.00002 -0.00001 -3.14159 0.00006 -3.14149 -3.14155 0.00009 0.00009 -3.14153 -3.14152 0.00005 3.14153 -0.00004 -0.00003 3.14158 3.14159 0.00001 0.00000 -3.14159 3.14156 -0.00004 -0.00007 3.14151 0.00000 3.14159 -3.14157 0.00002 -0.00001 3.14158 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="180">-0.00091 -0.00090 -0.00102 -0.00102 -0.00105 -0.00105 0.00006 0.00037 0.00088 -0.00003 -0.00009 -0.00014 -0.00008 -0.00001 -0.00010 0.00018 -0.00024 0.00015 0.00016 0.00026 0.00022 -0.00021 0.00021 -0.00003 -0.00008 -0.00001 0.00000 -0.00008 0.00000 -0.00004 0.00000 -0.00005 0.00015 -0.00001 -0.00001 0.00015 -0.00008 -0.00008 0.00025 -0.00012 -0.00013 0.00010 -0.00002 -0.00009 -0.00015 0.00001 0.00014 0.00008 0.00006 -0.00014 0.00008 -0.00010 0.00002 -0.00002 -0.00003 0.00005 0.00001 -0.00005 0.00004 -0.00002 -0.00004 0.00006 -0.00015 0.00012 0.00003 -0.00005 0.00000 0.00005 0.00003 0.00008 -0.00011 0.00015 -0.00012 -0.00002 -0.00006 -0.00008 0.00014 -0.00004 0.00000 0.00003 -0.00005 0.00002 0.00003 -0.00005 0.00001 0.00004 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00005 0.00005 -0.00003 -0.00003 0.00003 0.00003 -0.00001 -0.00001 -0.00005 -0.00005 0.00005 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="180">-0.00064 -0.00064 -0.00063 -0.00063 -0.00067 -0.00062 -0.00059 -0.00042 -0.00034 -0.00058 -0.00056 -0.00052 -0.00048 -0.00035 -0.00051 -0.00028 -0.00063 -0.00038 -0.00038 -0.00027 -0.00029 0.00003 -0.00026 -0.00022 -0.00044 -0.00018 0.00013 -0.00019 -0.00037 -0.00027 -0.00036 -0.00027 -0.00011 -0.00019 -0.00020 0.00005 -0.00004 -0.00004 0.00009 -0.00007 -0.00007 0.00031 -0.00038 0.00007 -0.00037 0.00006 0.00031 0.00028 0.00011 -0.00039 0.00030 -0.00005 -0.00025 -0.00010 -0.00004 0.00014 -0.00012 -0.00003 0.00015 0.00000 -0.00020 0.00020 -0.00016 0.00015 0.00001 0.00000 -0.00021 0.00021 0.00001 -0.00014 0.00013 0.00030 -0.00012 -0.00018 0.00003 -0.00050 0.00046 0.00007 0.00003 -0.00010 -0.00017 0.00005 0.00012 -0.00017 0.00004 0.00013 0.00003 -0.00008 0.00005 0.00002 -0.00006 0.00004 0.00064 0.00066 -0.00050 -0.00049 -0.00101 -0.00099 0.00111 0.00112 0.00007 0.00004 -0.00004 -0.00007 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00003 0.00000 0.00003 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="180">-0.00079 -0.00077 -0.00094 -0.00093 -0.00099 -0.00098 0.00093 0.00177 0.00303 0.00047 0.00031 -0.00008 0.00008 0.00014 0.00001 0.00049 -0.00038 0.00056 0.00059 0.00088 0.00075 -0.00081 0.00075 0.00006 0.00011 0.00008 -0.00023 -0.00015 0.00023 0.00006 0.00021 0.00004 0.00043 0.00011 0.00010 0.00049 -0.00036 -0.00035 0.00100 -0.00040 -0.00043 0.00021 0.00020 -0.00039 -0.00036 -0.00002 0.00038 0.00010 0.00017 -0.00026 0.00010 -0.00048 0.00037 0.00003 -0.00014 0.00011 0.00013 -0.00023 0.00010 -0.00018 0.00006 0.00012 -0.00074 0.00060 0.00015 -0.00031 0.00037 -0.00006 -0.00002 0.00120 -0.00119 0.00045 -0.00065 0.00020 -0.00053 -0.00002 0.00055 -0.00047 -0.00011 0.00058 -0.00011 0.00002 0.00009 -0.00010 -0.00005 0.00015 0.00001 0.00005 -0.00005 0.00000 0.00007 -0.00006 0.00442 0.00441 -0.00201 -0.00202 0.00343 0.00347 -0.00157 -0.00153 -0.00439 -0.00436 0.00423 0.00426 0.00001 0.00002 0.00004 0.00005 0.00002 0.00001 -0.00001 -0.00002 -0.00003 -0.00003 0.00000 0.00000 -0.00004 -0.00001 -0.00005 -0.00002 -0.00002 -0.00005 -0.00001 -0.00004 -0.00005 -0.00001 -0.00004 0.00000 0.00007 -0.00003 0.00006 -0.00004 0.00006 0.00003 0.00003 0.00000 -0.00005 -0.00001 -0.00001 0.00003 -0.00004 -0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00005 0.00005 -0.00004 0.00005 0.00008 0.00004 0.00007 0.00003 -0.00006 -0.00002 -0.00003 0.00001 -0.00010 -0.00013 0.00000 -0.00003 0.00008 0.00011 -0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="180">-0.00143 -0.00141 -0.00157 -0.00156 -0.00166 -0.00160 0.00034 0.00135 0.00269 -0.00011 -0.00025 -0.00060 -0.00041 -0.00021 -0.00050 0.00021 -0.00101 0.00018 0.00021 0.00060 0.00046 -0.00079 0.00048 -0.00016 -0.00034 -0.00010 -0.00010 -0.00034 -0.00014 -0.00022 -0.00015 -0.00023 0.00033 -0.00008 -0.00009 0.00053 -0.00041 -0.00040 0.00108 -0.00048 -0.00051 0.00050 -0.00019 -0.00033 -0.00073 0.00004 0.00069 0.00038 0.00028 -0.00066 0.00040 -0.00053 0.00013 -0.00007 -0.00018 0.00025 0.00002 -0.00026 0.00024 -0.00018 -0.00013 0.00032 -0.00090 0.00075 0.00016 -0.00031 0.00016 0.00015 -0.00001 0.00107 -0.00106 0.00075 -0.00077 0.00002 -0.00050 -0.00051 0.00101 -0.00039 -0.00009 0.00048 -0.00028 0.00007 0.00021 -0.00027 -0.00001 0.00028 0.00004 -0.00003 -0.00001 0.00002 0.00000 -0.00002 0.00506 0.00507 -0.00251 -0.00250 0.00242 0.00248 -0.00046 -0.00040 -0.00432 -0.00432 0.00419 0.00418 0.00001 0.00002 0.00005 0.00005 0.00002 0.00001 -0.00002 -0.00002 -0.00003 -0.00002 0.00001 0.00002 -0.00003 -0.00001 -0.00004 -0.00002 -0.00003 -0.00005 -0.00002 -0.00004 -0.00004 -0.00002 -0.00003 -0.00001 0.00007 -0.00004 0.00006 -0.00004 0.00004 0.00003 0.00003 0.00001 -0.00003 0.00000 -0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00006 0.00004 -0.00004 0.00006 0.00009 0.00003 0.00009 0.00003 -0.00007 -0.00001 -0.00004 0.00001 -0.00012 -0.00012 -0.00003 -0.00002 0.00012 0.00011 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="180">2.43087 2.43088 2.43042 2.43039 2.43490 2.43894 2.81200 2.82014 2.82006 2.70972 2.70793 2.67579 2.79946 2.63837 2.80353 2.63424 2.72568 2.65642 2.65523 2.71269 2.70585 2.64103 2.70370 2.06706 2.71079 2.06470 2.64768 2.06713 2.68013 2.06942 2.68110 2.06910 2.67574 2.06901 2.06915 2.19633 2.04298 2.04303 2.19779 2.04246 2.04244 2.16926 2.06203 2.05187 1.93763 2.17998 2.16558 1.85844 2.06712 2.35763 1.85573 2.06995 2.35750 1.88532 2.29341 2.10445 1.88767 2.29289 2.10263 2.01126 2.04658 2.22534 2.07532 2.10886 2.09900 2.05464 2.14920 2.07934 2.04586 2.16645 2.07088 2.09165 2.03718 2.15436 2.05773 2.14445 2.08101 2.04913 2.05339 2.18067 2.07055 2.11668 2.09595 2.07091 2.11530 2.09697 2.10828 2.08831 2.08660 2.10955 2.08740 2.08624 -1.54664 1.59494 1.55312 -1.58849 -1.58450 1.55717 1.58906 -1.55245 3.13792 -0.00369 0.00376 -3.13785 0.00002 -3.14154 -3.14156 0.00007 0.00000 -3.14158 3.14157 0.00000 -0.00005 3.14154 3.14156 -0.00004 -0.00003 3.14159 3.14152 -0.00005 -0.00002 3.14151 -3.14156 -0.00003 -0.00001 -3.14159 3.14155 -0.00002 0.00007 3.14156 -3.14150 -0.00001 0.00002 -3.14158 -3.14158 -0.00001 3.14157 -0.00001 0.00000 -3.14159 3.14158 -0.00001 0.00001 -3.14158 3.14156 -0.00002 -0.00003 3.14158 0.00000 -3.14144 3.14159 0.00014 0.00017 -3.14150 -3.14143 0.00008 3.14146 -0.00006 -0.00008 -3.14159 3.14147 -0.00011 -0.00003 3.14158 -3.14151 0.00007 -0.00005 3.14152 0.00001 -3.14158 3.14159 0.00000 0.00000 3.14159 3.14159 -0.00001 -0.00001 3.14159 3.14159 -0.00001</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">0.001050 0.000206 0.007957 0.001357</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">-8.545749e-06</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="35">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="35">1 2 3 4 5 6 7 8 9 10 10 10 11 11 12 12 13 13 14 15 15 16 17 17 18 18 20 20 22 22 23 23 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="35">7 7 8 8 9 9 16 19 21 11 12 15 13 17 14 18 14 22 23 16 20 19 19 26 21 27 21 28 24 29 25 30 25 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="35">1.2871 1.2871 1.287 1.2869 1.2894 1.2915 1.4879 1.4916 1.4909 1.434 1.4331 1.4163 1.4816 1.3963 1.4838 1.3939 1.4429 1.4056 1.405 1.4352 1.4316 1.398 1.4305 1.0939 1.4347 1.0926 1.4011 1.0941 1.4183 1.0952 1.4189 1.095 1.4158 1.0949 1.095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="35">-DE/DX =   -0.0009|-DE/DX =   -0.0009|-DE/DX =   -0.001|-DE/DX =   -0.001|-DE/DX =   -0.001|-DE/DX =   -0.001|-DE/DX =    0.0001|-DE/DX =    0.0004|-DE/DX =    0.0009|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0003|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">1 1 2 3 3 4 5 5 6 11 11 12 10 10 13 10 10 14 11 11 14 12 12 13 10 10 16 7 7 15 11 11 19 12 12 21 8 8 16 15 15 21 9 9 18 13 13 24 14 14 25 22 22 25 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">2 16 16 4 19 19 6 21 21 12 15 15 13 17 17 14 18 18 14 22 22 13 23 23 16 20 20 15 19 19 19 26 26 21 27 27 16 17 17 21 28 28 18 20 20 24 29 29 25 30 30 25 31 31 24 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">125.8096 117.0776 117.0799 125.8619 117.0514 117.0527 124.2607 118.1565 117.5827 111.0598 124.9013 124.0389 106.4589 118.4211 135.12 106.3023 118.63 135.0677 108.0248 131.4134 120.5619 108.1543 131.3877 120.458 115.2475 117.2678 127.4847 118.9589 120.7859 120.2552 117.7403 123.1308 119.129 117.2195 124.0674 118.7132 119.7997 116.7656 123.4347 117.9281 122.897 119.1749 117.4289 117.6553 124.9158 118.6499 121.2731 120.0769 118.6699 121.1987 120.1314 120.7931 119.6533 119.5536 120.8672 119.5988 119.5341</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0002|-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 =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="87">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="87">1 1 2 2 3 3 4 4 5 5 6 6 12 12 15 15 11 11 15 15 11 11 12 12 10 10 17 17 10 10 13 13 10 10 18 18 10 10 14 14 11 11 22 22 11 11 14 14 12 12 13 13 10 10 20 20 10 10 16 16 7 7 15 15 11 11 26 26 12 12 27 27 15 15 28 28 13 13 29 29 14 14 30 30 22 22 31</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="87">7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="87">16 16 16 16 19 19 19 19 21 21 21 21 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 14 14 14 14 22 22 22 22 23 23 23 23 16 16 16 16 20 20 20 20 19 19 19 19 19 19 19 19 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="87">15 19 15 19 16 17 16 17 18 20 18 20 13 17 13 17 14 18 14 18 16 20 16 20 14 22 14 22 19 26 19 26 13 23 13 23 21 27 21 27 12 23 12 23 24 29 24 29 25 30 25 30 7 19 7 19 21 28 21 28 8 17 8 17 8 16 8 16 9 20 9 20 9 18 9 18 25 31 25 31 24 32 24 32 23 32 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="87">-88.9062 91.0928 89.1307 -90.8702 -90.924 89.0773 91.0729 -88.9259 180.0369 0.0364 -0.0248 -180.0253 0.0004 -179.9978 -180.0007 0.0011 -0.001 -179.9997 180.0001 0.0014 -0.0009 179.9981 179.9979 -0.0031 0.0004 180.0004 179.9982 -0.0018 0.0005 179.9986 -179.9971 0.001 0.0012 -179.9988 179.9996 -0.0004 0.0001 180.0002 -179.9981 0.002 -0.001 -180.001 -180.001 -0.001 180.0005 -0.0008 0.0006 -180.0007 180.001 0.0003 0.001 -179.9997 179.9982 -0.0009 -0.0007 180.0002 0.0034 -179.9939 180.0022 0.0049 0.0049 -179.9965 -179.996 0.0026 179.9963 -0.0024 -0.0018 -180.0005 179.9999 0.0004 -0.0002 180.0003 -180.0017 -0.0022 -0.0042 179.9953 -0.0002 -180.0001 180.0011 0.0011 -0.0006 179.9991 180.0001 -0.0002 0.0002 180.0004 180.0002</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="87">-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 =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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="O"
                                 id="a1"
                                 x3="3.7581"
                                 y3="-0.8939"
                                 z3="1.0966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.7576"
                                 y3="-0.8917"
                                 z3="-1.0987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="3.6334" y3="2.5632" z3="1.0980">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.6329"
                                 y3="2.5638"
                                 z3="-1.0973">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.2423"
                                 y3="-4.7803"
                                 z3="0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.9440"
                                 y3="-4.5814"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.2277"
                                 y3="-0.6096"
                                 z3="-0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a8" x3="3.1252" y3="2.2398" z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.7958"
                                 y3="-4.0769"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.4050"
                                 y3="0.0532"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.4720"
                                 y3="1.4395"
                                 z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.6816"
                                 y3="-0.4915"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.8785"
                                 y3="1.8170"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.6350"
                                 y3="0.6095"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.7756"
                                 y3="-0.6864"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.9687"
                                 y3="0.0622"
                                 z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.7016"
                                 y3="2.1701"
                                 z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.8269"
                                 y3="-1.8661"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.9231"
                                 y3="1.4732"
                                 z3="0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.6227"
                                 y3="-2.0867"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.6669"
                                 y3="-2.6612"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.5011"
                                 y3="3.0504"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.0166"
                                 y3="0.6315"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.8988"
                                 y3="3.0729"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.6466"
                                 y3="1.8793"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.6776"
                                 y3="3.2561"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.8234"
                                 y3="-2.2973"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.5106"
                                 y3="-2.7144"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.9359"
                                 y3="3.9758"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.6027"
                                 y3="-0.2808"
                                 z3="-0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.4197"
                                 y3="4.0271"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.7325"
                                 y3="1.9316"
                                 z3="-0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a29" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a30" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a31" order="S"/>
                           <bond atomRefs2="a25 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 7 N 3 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">330.1876999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H7N3O6/c20-17(21)8-5-11-9-3-1-2-4-10(9)12-7-14(18(22)23)16(19(24)25)13(6-8)15(11)12/h1-7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,24,23,22,18,20,17,21,14,13,12,11,15,19,10,16,9,8,7,5,6,3,4,1,2/E:(20,21)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1,23.1,24.1,25.1/rA:32O1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s1s2;s3s4;s5s6;;s10;s10;s11;s12s13;s10;s7s15;s11;s12;s8s16s17;s15;s9s18s20;s13;s14;s22;s23s24;s17;s18;s20;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.195301 0.000000 3.459349 4.096004 0.000000 4.096897 3.457750 2.195300 0.000000 5.354018 5.356087 8.162731 8.163211 0.000000 6.878495 6.879659 9.130053 9.130181 2.195329 0.000000 1.251486 1.251391 3.382069 3.381891 5.129070 6.520865 0.000000 3.379721 3.378465 1.252118 1.251983 7.589000 8.498562 2.851243 0.000000 5.663217 5.664459 8.056944 8.057068 1.253963 1.254147 5.311377 7.434712 0.000000 4.407978 4.407706 4.879930 4.879803 4.876650 4.883445 3.692670 4.152533 4.148548 0.000000 4.953802 4.952982 4.395650 4.395361 6.260682 6.198227 4.229254 3.685150 5.525895 1.387918 0.000000 5.563684 5.563490 6.227825 6.227604 4.700553 4.098309 4.910720 5.528592 3.693201 1.387950 2.278573 0.000000 6.349987 6.349036 5.669482 5.669016 6.929802 6.398735 5.653465 5.021531 5.992520 2.298302 1.456279 2.316882 0.000000 6.658381 6.657816 6.656947 6.656603 6.109730 5.236690 5.988110 5.986467 5.034382 2.298341 2.316780 1.456425 1.424903 0.000000 3.184408 3.184659 4.464536 4.464579 4.128490 4.750500 2.453303 3.752768 3.736949 1.393135 2.464946 2.464917 3.648460 3.648500 0.000000 2.306021 2.306103 3.198586 3.198829 5.141037 6.072252 1.427024 2.465651 4.977410 2.373717 2.802494 3.692056 4.228507 4.636118 1.408506 0.000000 4.464520 4.463382 3.155108 3.154753 6.965559 7.251341 3.756050 2.424602 6.423956 2.388688 1.382430 3.572640 2.604150 3.683527 2.857458 2.459428 0.000000 5.774131 5.774303 7.116167 7.115957 3.574095 2.717824 5.208433 6.432862 2.439427 2.388621 3.572499 1.382258 3.683461 2.604155 2.857394 4.257337 4.762796 0.000000 3.189329 3.188477 2.306021 2.306077 6.475442 7.184194 2.457649 1.425735 6.180293 2.726985 2.395337 4.105351 3.817114 4.639208 2.445532 1.411737 1.406319 5.021297 0.000000 3.529373 3.530202 5.647294 5.647308 2.720328 3.579312 2.994637 4.998111 2.443980 2.373887 3.692215 2.802581 4.636257 4.228724 1.408623 2.535643 4.257531 2.459513 3.789977 0.000000 4.889540 4.890130 6.855191 6.855062 2.305912 2.306112 4.401928 6.196759 1.421556 2.727006 4.105329 2.395248 4.639208 3.817184 2.445535 3.789894 5.021380 1.406337 4.878664 1.411778 0.000000 7.479131 7.477890 6.250987 6.250362 8.297355 7.652106 6.798143 5.684393 7.328469 3.657437 2.590800 3.635469 1.381632 2.444570 4.969953 5.376658 3.321478 4.962511 4.696925 6.012314 5.998889 0.000000 7.998513 7.997786 7.966207 7.965665 6.886640 5.609813 7.349844 7.320651 5.704611 3.657607 3.635527 2.591014 2.444766 1.381775 4.970115 6.012314 4.962731 3.321565 5.999041 5.376962 4.697059 2.854438 0.000000 8.692892 8.691688 7.628870 7.628207 8.878145 7.899972 8.021709 7.073233 7.794116 4.617925 3.796176 4.197728 2.378844 2.768669 5.998529 6.594837 4.688148 5.355977 6.037678 6.860425 6.582179 1.397881 2.444240 0.000000 8.918142 8.917122 8.380502 8.379835 8.261454 7.003192 8.258282 7.780157 7.092600 4.617988 4.197703 3.796303 2.768801 2.378850 5.998589 6.860324 5.356100 4.688148 6.582239 6.595050 6.037727 2.444309 1.397821 1.408505 0.000000 5.283356 5.281898 3.228283 3.227662 8.048181 8.264333 4.631053 2.650210 7.479559 3.380916 2.149794 4.428355 2.933369 4.240025 3.943718 3.444987 1.086265 5.701706 2.174857 5.343082 6.068123 3.185349 5.378107 4.580065 5.499335 0.000000 6.818306 6.818454 8.156067 8.155800 3.945099 2.447541 6.282049 7.481385 2.697802 3.372463 4.415060 2.136497 4.221410 2.912899 3.943070 5.341485 5.690632 1.085793 6.061842 3.452529 2.186988 5.357404 3.162530 5.476818 4.557197 6.564850 0.000000 3.093291 3.094826 5.793564 5.793719 2.424155 3.926824 2.716361 5.210665 2.678785 3.365878 4.602780 3.889913 5.658585 5.313597 2.157083 2.814136 4.951042 3.443620 4.207868 1.087370 2.178150 7.023294 6.461036 7.921771 7.682004 6.028330 4.354024 0.000000 7.572167 7.570738 5.849590 5.848913 9.022962 8.557204 6.905698 5.350554 8.133007 4.210754 2.928450 4.474532 2.159563 3.438127 5.393361 5.528306 3.196398 5.842917 4.599444 6.580299 6.757228 1.084351 3.938738 2.160603 3.426836 2.710784 6.335569 7.525765 0.000000 8.454758 8.454195 8.782302 8.781765 6.612074 5.056070 7.837300 8.128583 5.376138 4.210967 4.474608 2.928689 3.438318 2.159740 5.393572 6.580346 5.843159 3.196598 6.757409 5.528660 4.599655 3.938733 1.084345 3.426774 2.160546 6.355410 2.689271 6.579882 5.022994 0.000000 9.607061 9.605703 8.258418 8.257678 9.965166 8.957419 8.943250 7.753706 8.877357 5.648867 4.720170 5.283459 3.367824 3.855534 7.014857 7.518782 5.447583 6.438355 6.837654 7.924919 7.669215 2.152898 3.419443 1.087122 2.159752 5.155280 6.522746 8.978657 2.484330 4.311785 0.000000 9.962903 9.961836 9.451274 9.450528 8.985980 7.534713 9.313586 8.863060 7.776444 5.648951 5.283467 4.720297 3.855704 3.367856 7.014933 7.924843 6.438519 5.447590 7.669312 7.518996 6.837698 3.419599 2.152806 2.159866 1.087159 6.545509 5.132880 8.605104 4.311952 2.484182 2.472765 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2550636 0.2083784 0.1188426</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="81">-18.81375 -14.25463 -14.25365 -14.23623 -10.02399 -10.02291 -10.00693 -9.98558 -9.97720 -9.97415 -9.96760 -9.96493 -9.96201 -9.95465 -9.95050 -9.94990 -9.94354 -9.94227 -9.94087 -9.94043 -1.18897 -1.18410 -1.16615 -1.01558 -1.01381 -0.99543 -0.90393 -0.86527 -0.84604 -0.80672 -0.80437 -0.76928 -0.75345 -0.72358 -0.71377 -0.68636 -0.66646 -0.62568 -0.61394 -0.59646 -0.57014 -0.56171 -0.54446 -0.52854 -0.52701 -0.51224 -0.51213 -0.50956 -0.50594 -0.49641 -0.48696 -0.47966 -0.47095 -0.46721 -0.46026 -0.44650 -0.44289 -0.43883 -0.43031 -0.42402 -0.41597 -0.38589 -0.37823 -0.37246 -0.36862 -0.34804 -0.33991 -0.33284 -0.31297 -0.30853 -0.30110 -0.29816 -0.29678 -0.28996 -0.28805 -0.28056 -0.27525 -0.26587 -0.25418 -0.24758 -0.24488</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="178">-0.16642 -0.15931 -0.15765 -0.14152 -0.09853 -0.08447 -0.05174 -0.03156 -0.00209 0.03204 0.05470 0.06160 0.07693 0.08682 0.08729 0.09411 0.09664 0.09874 0.10490 0.11691 0.12358 0.13229 0.14357 0.15268 0.15920 0.16800 0.17349 0.18467 0.18678 0.20175 0.20223 0.20763 0.21173 0.21907 0.22795 0.22998 0.23096 0.23644 0.24178 0.25074 0.25225 0.26015 0.27599 0.27735 0.28331 0.28681 0.28697 0.29175 0.30149 0.30471 0.31295 0.31736 0.32152 0.33067 0.33392 0.33750 0.34071 0.34765 0.35846 0.36519 0.37091 0.37560 0.38067 0.38498 0.38692 0.39259 0.39447 0.41126 0.41753 0.42474 0.44405 0.45714 0.45776 0.46311 0.46660 0.47173 0.48443 0.49225 0.50208 0.51255 0.52802 0.53224 0.53869 0.55022 0.55669 0.55963 0.56818 0.57218 0.57453 0.58183 0.58240 0.59535 0.60387 0.62036 0.62288 0.63530 0.64196 0.64710 0.65185 0.67164 0.67317 0.67517 0.68443 0.69268 0.69965 0.71458 0.72298 0.72806 0.74766 0.76057 0.76296 0.77672 0.78367 0.81593 0.82048 0.82111 0.83017 0.84515 0.89043 0.90676 0.92123 0.93171 0.95338 0.96279 0.97521 0.98568 1.00648 1.02557 1.04365 1.06712 1.08442 1.10811 1.11842 1.12256 1.14865 1.16490 1.17408 1.19318 1.22395 1.25474 1.26322 1.30439 1.33762 1.36295 1.38066 1.40789 1.45097 1.56102 1.63815 1.66958 1.73425 1.74600 1.79270 22.17593 22.41040 22.44651 22.50295 22.54629 22.54992 22.58169 22.59932 22.64818 22.65864 22.68417 22.70368 22.73039 22.74845 22.80221 22.83634 31.28653 31.30902 31.33696 41.44247 41.45067 41.49567 41.50489 41.53384 41.57320</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="264">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                        <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>
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                        <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
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                        <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>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <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>
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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">23  C  1S</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">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">32  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="264">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</array>
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                     <matrix cols="1"
                             dataType="xsd:double"
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-150.3758 -155.6022 -148.2014</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-13.4770 0.0045 0.0110</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.0173 -4.2091 3.1917 -13.4770 0.0045 0.0110</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-191.4528 191.4870 0.0092 -25.5477 8.9215 -0.0286 -7.7505 -20.0297 -0.0485 0.0077</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5701.3155 -5249.9157 -302.8087 -236.2492 0.1189 -293.3375 0.2437 -0.0090 -0.0224 -1819.9723 -1143.8695 -841.5129 -0.0217 -0.0151 17.4601</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="O"
                                 id="a1"
                                 x3="3.804752"
                                 y3="-0.94232"
                                 z3="1.145878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.807044"
                                 y3="-0.93837"
                                 z3="-1.145828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.697961"
                                 y3="2.582526"
                                 z3="1.145998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.696322"
                                 y3="2.585118"
                                 z3="-1.14594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
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                                 x3="0.319457"
                                 y3="-4.853008"
                                 z3="0.000454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.952975"
                                 y3="-4.649712"
                                 z3="0.000098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.301285"
                                 y3="-0.641939"
                                 z3="0.00003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
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                                 x3="3.210827"
                                 y3="2.257516"
                                 z3="-0.000004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.761817"
                                 y3="-4.150643"
                                 z3="-0.000306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                                 y3="0.062584"
                                 z3="-0.000081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                                 x3="-0.475064"
                                 y3="1.495185"
                                 z3="-0.000006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.72579"
                                 y3="-0.510483"
                                 z3="-0.000184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.913004"
                                 y3="1.852324"
                                 z3="-0.000054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.677049"
                                 y3="0.628312"
                                 z3="-0.000148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.783681"
                                 y3="-0.696102"
                                 z3="-0.00008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.99595"
                                 y3="0.072096"
                                 z3="-0.000017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a17"
                                 x3="0.722636"
                                 y3="2.212895"
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 y3="-1.898921"
                                 z3="-0.00026">
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                           <atom elementType="C"
                                 id="a19"
                                 x3="1.944559"
                                 y3="1.469137"
                                 z3="0.00002">
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                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.65585"
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                                 x3="-0.635765"
                                 y3="-2.665095"
                                 z3="-0.000228">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.56129"
                                 y3="3.099523"
                                 z3="-0.000024">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.081534"
                                 y3="0.665457"
                                 z3="-0.000189">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.979321"
                                 y3="3.12885"
                                 z3="-0.000075">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="-4.7291"
                                 y3="1.927923"
                                 z3="-0.000159">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="0.76461"
                                 y3="3.306015"
                                 z3="0.000088">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 x3="-2.804293"
                                 y3="-2.428777"
                                 z3="-0.000343">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
                                 x3="1.517747"
                                 y3="-2.79588"
                                 z3="-0.000024">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="-1.992935"
                                 y3="4.035709"
                                 z3="0.000059">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.673339"
                                 y3="-0.255892"
                                 z3="-0.000255">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.501241"
                                 y3="4.091369"
                                 z3="-0.000051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.823097"
                                 y3="1.974614"
                                 z3="-0.000205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a29" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a30" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a31" order="S"/>
                           <bond atomRefs2="a25 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 7 N 3 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">330.1876999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H7N3O6/c20-17(21)8-5-11-9-3-1-2-4-10(9)12-7-14(18(22)23)16(19(24)25)13(6-8)15(11)12/h1-7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,24,23,22,18,20,17,21,14,13,12,11,15,19,10,16,9,8,7,5,6,3,4,1,2/E:(20,21)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1,23.1,24.1,25.1/rA:32O1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s1s2;s3s4;s5s6;;s10;s10;s11;s12s13;s10;s7s15;s11;s12;s8s16s17;s15;s9s18s20;s13;s14;s22;s23s24;s17;s18;s20;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.291711 0.000000 3.526463 4.202508 0.000000 4.207969 3.525227 2.291940 0.000000 5.362160 5.366714 8.247044 8.248828 0.000000 6.943269 6.947304 9.249402 9.250445 2.281508 0.000000 1.287119 1.287111 3.444962 3.447201 5.159884 6.608290 0.000000 3.450325 3.447039 1.286954 1.286933 7.675909 8.624075 2.900866 0.000000 5.697423 5.701351 8.157156 8.158306 1.289369 1.291483 5.368408 7.539656 0.000000 4.483988 4.485206 4.955545 4.955454 4.969752 4.957779 3.779773 4.236084 4.227703 0.000000 5.056807 5.056831 4.462036 4.461118 6.397720 6.320125 4.339136 3.763900 5.653105 1.433978 0.000000 5.664524 5.666378 6.348032 6.347818 4.800059 4.145460 5.028793 5.659682 3.765635 1.433107 2.363687 0.000000 6.466523 6.466817 5.773176 5.771878 7.067203 6.502159 5.780152 5.139828 6.112352 2.335688 1.481628 2.370212 0.000000 6.767127 6.768349 6.765601 6.764746 6.246913 5.327460 6.111794 6.109124 5.148449 2.334389 2.366476 1.483829 1.442903 0.000000 3.240480 3.242245 4.533864 4.534631 4.182747 4.808359 2.518186 3.822944 3.784497 1.416281 2.527089 2.516327 3.710335 3.705500 0.000000 2.369363 2.369386 3.242291 3.243406 5.202623 6.155443 1.487866 2.500398 5.043491 2.408217 2.851506 3.767060 4.295245 4.705985 1.435174 0.000000 4.557163 4.555995 3.209732 3.208529 7.077397 7.365750 3.847013 2.488591 6.534387 2.431420 1.396278 3.662182 2.660190 3.750835 2.909638 2.490853 0.000000 5.847257 5.850009 7.222389 7.222647 3.664370 2.752766 5.301181 6.547897 2.500320 2.431242 3.661540 1.393870 3.751796 2.659520 2.894182 4.320459 4.849627 0.000000 3.253987 3.252370 2.372197 2.372195 6.527671 7.254729 2.509452 1.491636 6.237500 2.744619 2.419763 4.170174 3.876548 4.697473 2.456807 1.397986 1.430480 5.072746 0.000000 3.552543 3.555795 5.718452 5.719654 2.751637 3.632525 3.031327 5.070323 2.474899 2.431725 3.789864 2.875627 4.732267 4.321168 1.431627 2.570987 4.335421 2.514482 3.815379 0.000000 4.898949 4.902298 6.901633 6.902490 2.387344 2.381963 4.426457 6.247269 1.490886 2.736821 4.163382 2.414645 4.694509 3.874710 2.427295 3.797122 5.063600 1.434668 4.873392 1.401145 0.000000 7.627324 7.627131 6.384268 6.382432 8.458218 7.773074 6.954733 5.833207 7.470141 3.720400 2.631775 3.705428 1.405624 2.473920 5.059209 5.471174 3.401511 5.048980 4.791746 6.133058 6.077702 0.000000 8.129694 8.131077 8.093791 8.092768 7.058483 5.725538 7.497687 7.464127 5.849388 3.718483 3.700686 2.632939 2.472080 1.404976 5.052145 6.106381 5.047239 3.400222 6.079449 5.496615 4.792275 2.869812 0.000000 8.858861 8.859036 7.781556 7.779727 9.065845 8.038166 8.199151 7.242752 7.958853 4.703828 3.866353 4.280554 2.428824 2.819326 6.108719 6.711752 4.790342 5.460582 6.151992 7.004024 6.689482 1.418335 2.465513 0.000000 9.076250 9.077111 8.529803 8.528332 8.453931 7.139479 8.431564 7.946765 7.258671 4.702627 4.275989 3.868552 2.817110 2.428971 6.105429 6.976416 5.459178 4.789713 6.689410 6.737926 6.152334 2.464152 1.418860 1.415765 0.000000 5.348238 5.346432 3.231268 3.229242 8.171158 8.407073 4.692660 2.661452 7.611290 3.450340 2.194516 4.557165 3.046775 4.360633 4.002163 3.460409 1.093926 5.824160 2.183209 5.429116 6.133124 3.332304 5.518847 4.747239 5.663920 0.000000 6.870433 6.873370 8.288942 8.289121 3.954075 2.378507 6.361672 7.625157 2.671428 3.453803 4.563199 2.200687 4.372896 3.059736 3.984435 5.412642 5.829609 1.092645 6.143723 3.473714 2.181366 5.533638 3.347481 5.680485 4.762953 6.754622 0.000000 3.158982 3.162924 5.915568 5.917301 2.380688 3.934794 2.796511 5.329478 2.651753 3.449014 4.731230 3.967818 5.777184 5.414925 2.224392 2.907571 5.071492 3.483908 4.286321 1.094060 2.157480 7.168983 6.582766 8.082091 7.831821 6.148199 4.337603 0.000000 7.727021 7.726207 5.984248 5.982071 9.184577 8.685513 7.064642 5.499192 8.278406 4.276014 2.959426 4.554034 2.184848 3.475394 5.486314 5.623294 3.270624 5.936383 4.700123 6.703251 6.836862 1.095204 3.964952 2.183603 3.453890 2.852457 6.515204 7.680854 0.000000 8.582705 8.584580 8.913427 8.912640 6.786862 5.167788 7.983963 8.275101 5.519881 4.272975 4.548823 2.958524 3.473330 2.183344 5.474747 6.677349 5.933924 3.267727 6.839028 5.646472 4.701730 3.964790 1.095042 3.455161 2.184527 6.500652 2.866141 6.691868 5.059882 0.000000 9.779606 9.779503 8.415281 8.413198 10.160759 9.104953 9.125986 7.927106 9.050638 5.740294 4.790645 5.374028 3.422323 3.914133 7.130939 7.639898 5.551356 6.551295 6.958767 8.074756 7.784068 2.178800 3.451526 1.094917 2.175412 5.324094 6.737354 9.146717 2.508923 4.350667 0.000000 10.125092 10.126083 9.609053 9.607537 9.184084 7.671998 9.492139 9.038353 7.945774 5.738741 5.369480 4.792039 3.912005 3.422009 7.126167 8.047178 6.550069 5.549773 7.784086 7.665448 6.959549 3.450334 2.178746 2.175263 1.094994 6.720902 5.338823 8.754749 4.349512 2.509403 2.495587 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2459994 0.2016271 0.1150453</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= 253 255 255 255 255 MxSgAt= 32 MxSgA2= 32.</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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= 13530 NPrTT= 72177 LenC2= 11417 LenP2D= 36907.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 264 RedAO= T EigKep= 8.21D-05 NBF= 264</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264</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= 254 254 254 255 255 MxSgAt= 32 MxSgA2= 32.</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">0</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">-1226.98900370188</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.01849192375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029488221875</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1213.85222484020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">13.166267083555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1226.70755319372</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-12.855328353522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1223.51991704071</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.187636153012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.69001003033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-4.170092989625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.60640032552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.083609704819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.69247120154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.086070876029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.72533573325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032864531701</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.72681822414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001482490897</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.72703998049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000221756351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.72705666494</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016684442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.72710691245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050247511</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.72711359037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006677926</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.72711720759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003617215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.72711870452</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001496931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.72711649219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002212328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.72711174603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004746164</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.72711701395</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005267921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.72711701116</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000002782</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.72711709516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000083999</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.72711711289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.72711711384</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000956</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.72711711421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.72711711423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.72711711424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.72711711430</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000054</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">-1227.72711711</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">27</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.224400735271e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.015417838735e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.489651700370e+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=621353768.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      231398 IEndB=      231398 NGot=  2818572288 MDV=  2206523201</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2206523201 LenY=  2206453064</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=  34980 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">Integral accuracy reduced to 1.0D-05 until final iterations.</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">-2.98489658e+00 1.99978563e+00 -8.01374254e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012244038 -0.008112175 0.049690096</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012248972 -0.008017573 -0.049789699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010604808 0.008612054 0.049075340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010624193 0.008674734 -0.049191209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.045551850 -0.022606361 -0.000000629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.050168699 -0.012807086 -0.000027862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007706906 -0.000661689 0.000115465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011830213 0.000915641 0.000122701</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003098772 -0.005883213 0.000036216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012690163 -0.003869675 0.000018677</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005611099 0.030673278 -0.000010084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020118279 -0.022082949 -0.000000964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003056824 -0.004283518 0.000032318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005171703 -0.000512922 -0.000049630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006710195 -0.005818037 -0.000002951</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009534153 0.029617808 -0.000030996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006214203 0.012494554 0.000017827</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021659710 0.004645328 -0.000018279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020403794 -0.031351975 -0.000021129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005099071 -0.018991993 -0.000015318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023287989 0.036523670 0.000030886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002298833 0.010214176 0.000010704</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007496149 -0.006919378 0.000018143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012423482 0.005616887 -0.000022513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010148511 0.009202126 0.000003368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003840961 0.005583943 0.000002422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001599110 -0.008446186 0.000002894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000389690 -0.008158672 0.000003749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003541368 0.006323844 0.000000018</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003889425 -0.005929716 -0.000002061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003145695 0.004466805 0.000002493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005386050 0.000888271 0.000000009</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.050168699</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015981539</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">0</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">-1227.75687586746</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.75708215654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000206289077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.75702941640</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000052740141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.75708852680</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000059110407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.75709951257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010985768</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.75707607952</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000023433048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.75707577521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000304314</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.75707603790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000262688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.75707631893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000281032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.75707650722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000188291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.75707652671</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000019491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.75707653428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007570</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.75707653469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.75707653473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.75707653472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</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">-1227.75707653</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.222472012226e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.938355019511e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.452595021086e+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=621353768.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      231398 IEndB=      231398 NGot=  2818572288 MDV=  2206523201</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2206523201 LenY=  2206453064</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=  34980 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">Integral accuracy reduced to 1.0D-05 until final iterations.</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="264">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="264">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="264">-18.843621 -18.843615 -18.842700 -18.842694 -18.823042 -18.822635 -14.250606 -14.249040 -14.233515 -10.025656 -10.024825 -10.009692 -9.991407 -9.981606 -9.976875 -9.975689 -9.971812 -9.969869 -9.965032 -9.958630 -9.957917 -9.948948 -9.947622 -9.945372 -9.944997 -1.152755 -1.148279 -1.132304 -0.996681 -0.995381 -0.977410 -0.887702 -0.847898 -0.833047 -0.793416 -0.781721 -0.757404 -0.734583 -0.712859 -0.707251 -0.675428 -0.660153 -0.620960 -0.609868 -0.588706 -0.565247 -0.558909 -0.534832 -0.527427 -0.525798 -0.507910 -0.501029 -0.492417 -0.491175 -0.487169 -0.483266 -0.477539 -0.466034 -0.462305 -0.456980 -0.447372 -0.441312 -0.428500 -0.426574 -0.420135 -0.416313 -0.379765 -0.379000 -0.372041 -0.363735 -0.346588 -0.339725 -0.328065 -0.311167 -0.306111 -0.299509 -0.294237 -0.293084 -0.289452 -0.283886 -0.278547 -0.276337 -0.267961 -0.260169 -0.247745 -0.245649 -0.168885 -0.167455 -0.164689 -0.145028 -0.102957 -0.088280 -0.057142 -0.037512 -0.008173 -0.004626 0.030778 0.042987 0.059596 0.068376 0.073261 0.085787 0.086508 0.090041 0.090686 0.107171 0.112346 0.116197 0.132413 0.136362 0.143505 0.149533 0.154394 0.168874 0.175784 0.184835 0.187568 0.190997 0.195921 0.210001 0.217759 0.219286 0.222283 0.230526 0.241971 0.242120 0.245135 0.250518 0.258532 0.266466 0.274433 0.277037 0.278479 0.279138 0.288704 0.301132 0.312154 0.313157 0.320037 0.322417 0.328651 0.329765 0.333554 0.340960 0.344205 0.348973 0.366812 0.370077 0.371493 0.373762 0.377460 0.387870 0.391167 0.398550 0.405590 0.411749 0.436077 0.447448 0.450252 0.452344 0.454709 0.462916 0.474538 0.489952 0.496106 0.504451 0.514778 0.519571 0.531136 0.537839 0.549231 0.552860 0.559731 0.564231 0.565667 0.568378 0.574045 0.580985 0.599307 0.603991 0.604988 0.613536 0.622954 0.643105 0.647194 0.663735 0.670639 0.672083 0.675040 0.677643 0.696250 0.707362 0.720495 0.723164 0.742920 0.755741 0.756535 0.774155 0.786464 0.805231 0.809978 0.817106 0.826489 0.838640 0.888326 0.896086 0.913951 0.925487 0.946701 0.955039 0.975946 0.983498 0.995281 1.017791 1.035857 1.061361 1.074492 1.109022 1.112400 1.131454 1.139074 1.162745 1.174958 1.191269 1.228810 1.247629 1.265852 1.304092 1.329063 1.359956 1.371714 1.401432 1.436676 1.547199 1.624551 1.630213 1.700710 1.738617 1.753262 22.174752 22.406355 22.436858 22.494209 22.541809 22.551573 22.570810 22.590604 22.639454 22.650832 22.673081 22.692661 22.711587 22.729744 22.770464 22.791887 31.275142 31.303117 31.329227 41.426093 41.433447 41.469348 41.490103 41.509567 41.543179</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="264">29.116037 29.116517 29.116157 29.116585 29.116620 29.116589 22.046887 22.046860 22.046655 15.953213 15.952552 15.954416 15.951981 15.953520 15.951693 15.953019 15.951477 15.953292 15.948676 15.952441 15.952402 15.954352 15.954309 15.955755 15.956132 2.481537 2.528322 2.498157 2.828147 2.841816 2.818132 1.541303 1.661913 1.599021 1.614626 1.882905 1.712888 1.883294 1.750947 1.794883 1.869597 1.902302 1.773676 1.955586 1.638085 1.709986 1.813801 1.762760 2.313013 2.296983 2.027738 1.373243 1.791620 1.700254 1.764916 2.494615 2.636151 1.656053 1.933166 1.743176 1.768570 1.568729 1.036218 1.448151 1.443845 1.425871 1.083859 1.531786 1.562651 1.157844 1.516390 1.457591 1.157185 2.345977 2.090008 1.947475 1.575651 2.393189 2.395298 2.480006 2.396608 2.149564 2.170249 2.594444 1.331803 1.524298 2.813193 2.120413 2.879919 1.851234 1.594455 1.628507 1.732655 1.672749 1.752704 3.033694 2.823904 3.296143 1.581850 1.772226 1.552857 1.915071 1.758430 1.988965 1.246339 1.675212 1.660737 1.858684 1.650835 2.011731 2.521097 2.093250 1.640049 2.003353 1.676319 3.143109 1.504273 1.936531 2.310183 1.695328 3.072578 1.921195 1.360750 1.196503 1.596084 1.383792 1.394348 2.131771 2.024498 1.908255 1.959209 1.963509 1.379993 2.508003 1.399964 1.757611 1.900001 1.580949 1.524035 2.247240 1.569169 1.576119 1.911551 2.038660 2.090282 1.950223 2.192414 1.587818 1.754477 2.117722 2.201283 2.091060 1.549668 2.425984 1.846888 2.387727 2.082791 2.667184 2.092137 1.755712 1.554427 1.979075 2.370730 1.680024 2.337801 2.009609 2.294218 2.551421 2.301199 2.305869 2.317643 1.914626 2.260793 2.554488 2.702476 1.760610 2.328697 2.430669 3.114994 2.930119 2.401631 2.262201 3.074580 2.406374 2.495394 2.688723 2.484112 2.442223 2.463047 2.605878 2.584936 2.302823 2.327563 2.289573 2.374409 2.526762 2.476913 2.303449 2.339065 2.406269 2.579129 2.240742 2.252806 2.680548 2.772440 2.786086 2.815260 2.753551 2.758880 2.789464 2.655086 2.696163 2.712515 2.894700 2.911376 2.891932 2.950395 2.880458 2.698844 2.916398 2.868284 2.921527 2.903551 2.826042 3.138858 3.606659 2.885274 3.196804 3.243062 3.890580 3.092878 3.492838 2.997010 4.803471 5.037360 5.251543 5.342792 5.213071 5.358245 57.413064 57.407429 57.409219 57.410438 57.409658 57.411751 57.407124 57.403819 57.401164 57.406915 57.407663 57.396883 57.397746 57.397983 57.381609 57.386692 80.069585 80.065263 80.066744 105.850685 105.848504 105.840647 105.842117 105.839532 105.837357</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.222472012226D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT3023.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-20T19:52:26.000+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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O O O N N N C C C C C C C C C C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.127767 -0.127698 -0.133220 -0.133105 -0.180879 -0.184424 -0.039233 -0.039225 0.015732 -0.615635 0.359545 0.424152 0.248272 0.226537 0.607883 0.111325 -0.598616 -0.648153 0.339842 -0.610828 0.471826 -0.416487 -0.421633 -0.237018 -0.238407 0.288380 0.313951 0.314544 0.268101 0.272005 0.244722 0.245510</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="81">-18.82264 -14.25061 -14.24904 -14.23352 -10.02566 -10.02482 -10.00969 -9.99141 -9.98161 -9.97687 -9.97569 -9.97181 -9.96987 -9.96503 -9.95863 -9.95792 -9.94895 -9.94762 -9.94537 -9.94500 -1.15276 -1.14828 -1.13230 -0.99668 -0.99538 -0.97741 -0.88770 -0.84790 -0.83305 -0.79342 -0.78172 -0.75740 -0.73458 -0.71286 -0.70725 -0.67543 -0.66015 -0.62096 -0.60987 -0.58871 -0.56525 -0.55891 -0.53483 -0.52743 -0.52580 -0.50791 -0.50103 -0.49242 -0.49117 -0.48717 -0.48327 -0.47754 -0.46603 -0.46231 -0.45698 -0.44737 -0.44131 -0.42850 -0.42657 -0.42013 -0.41631 -0.37977 -0.37900 -0.37204 -0.36374 -0.34659 -0.33972 -0.32806 -0.31117 -0.30611 -0.29951 -0.29424 -0.29308 -0.28945 -0.28389 -0.27855 -0.27634 -0.26796 -0.26017 -0.24775 -0.24565</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="178">-0.16889 -0.16746 -0.16469 -0.14503 -0.10296 -0.08828 -0.05714 -0.03751 -0.00817 -0.00463 0.03078 0.04299 0.05960 0.06838 0.07326 0.08579 0.08651 0.09004 0.09069 0.10717 0.11235 0.11620 0.13241 0.13636 0.14351 0.14953 0.15439 0.16887 0.17578 0.18484 0.18757 0.19100 0.19592 0.21000 0.21776 0.21929 0.22228 0.23053 0.24197 0.24212 0.24514 0.25052 0.25853 0.26647 0.27443 0.27704 0.27848 0.27914 0.28870 0.30113 0.31215 0.31316 0.32004 0.32242 0.32865 0.32976 0.33355 0.34096 0.34420 0.34897 0.36681 0.37008 0.37149 0.37376 0.37746 0.38787 0.39117 0.39855 0.40559 0.41175 0.43608 0.44745 0.45025 0.45234 0.45471 0.46292 0.47454 0.48995 0.49611 0.50445 0.51478 0.51957 0.53114 0.53784 0.54923 0.55286 0.55973 0.56423 0.56567 0.56838 0.57405 0.58098 0.59931 0.60399 0.60499 0.61354 0.62295 0.64310 0.64719 0.66374 0.67064 0.67208 0.67504 0.67764 0.69625 0.70736 0.72050 0.72316 0.74292 0.75574 0.75653 0.77416 0.78646 0.80523 0.80998 0.81711 0.82649 0.83864 0.88833 0.89609 0.91395 0.92549 0.94670 0.95504 0.97595 0.98350 0.99528 1.01779 1.03586 1.06136 1.07449 1.10902 1.11240 1.13145 1.13907 1.16275 1.17496 1.19127 1.22881 1.24763 1.26585 1.30409 1.32906 1.35996 1.37171 1.40143 1.43668 1.54720 1.62455 1.63021 1.70071 1.73862 1.75326 22.17475 22.40635 22.43686 22.49421 22.54181 22.55157 22.57081 22.59060 22.63945 22.65083 22.67308 22.69266 22.71159 22.72974 22.77046 22.79189 31.27514 31.30312 31.32923 41.42609 41.43345 41.46935 41.49010 41.50957 41.54318</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="264">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="264">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="264">-18.84362 -18.84362 -18.84270 -18.84269 -18.82304 -18.82264 -14.25061 -14.24904 -14.23352 -10.02566 -10.02482 -10.00969 -9.99141 -9.98161 -9.97687 -9.97569 -9.97181 -9.96987 -9.96503 -9.95863 -9.95792 -9.94895 -9.94762 -9.94537 -9.94500 -1.15276 -1.14828 -1.13230 -0.99668 -0.99538 -0.97741 -0.88770 -0.84790 -0.83305 -0.79342 -0.78172 -0.75740 -0.73458 -0.71286 -0.70725 -0.67543 -0.66015 -0.62096 -0.60987 -0.58871 -0.56525 -0.55891 -0.53483 -0.52743 -0.52580 -0.50791 -0.50103 -0.49242 -0.49117 -0.48717 -0.48327 -0.47754 -0.46603 -0.46231 -0.45698 -0.44737 -0.44131 -0.42850 -0.42657 -0.42013 -0.41631 -0.37977 -0.37900 -0.37204 -0.36374 -0.34659 -0.33972 -0.32806 -0.31117 -0.30611 -0.29951 -0.29424 -0.29308 -0.28945 -0.28389 -0.27855 -0.27634 -0.26796 -0.26017 -0.24775 -0.24565 -0.16889 -0.16746 -0.16469 -0.14503 -0.10296 -0.08828 -0.05714 -0.03751 -0.00817 -0.00463 0.03078 0.04299 0.05960 0.06838 0.07326 0.08579 0.08651 0.09004 0.09069 0.10717 0.11235 0.11620 0.13241 0.13636 0.14351 0.14953 0.15439 0.16887 0.17578 0.18484 0.18757 0.19100 0.19592 0.21000 0.21776 0.21929 0.22228 0.23053 0.24197 0.24212 0.24514 0.25052 0.25853 0.26647 0.27443 0.27704 0.27848 0.27914 0.28870 0.30113 0.31215 0.31316 0.32004 0.32242 0.32865 0.32976 0.33355 0.34096 0.34420 0.34897 0.36681 0.37008 0.37149 0.37376 0.37746 0.38787 0.39117 0.39855 0.40559 0.41175 0.43608 0.44745 0.45025 0.45234 0.45471 0.46292 0.47454 0.48995 0.49611 0.50445 0.51478 0.51957 0.53114 0.53784 0.54923 0.55286 0.55973 0.56423 0.56567 0.56838 0.57405 0.58098 0.59931 0.60399 0.60499 0.61354 0.62295 0.64310 0.64719 0.66374 0.67064 0.67208 0.67504 0.67764 0.69625 0.70736 0.72050 0.72316 0.74292 0.75574 0.75653 0.77416 0.78646 0.80523 0.80998 0.81711 0.82649 0.83864 0.88833 0.89609 0.91395 0.92549 0.94670 0.95504 0.97595 0.98350 0.99528 1.01779 1.03586 1.06136 1.07449 1.10902 1.11240 1.13145 1.13907 1.16275 1.17496 1.19127 1.22881 1.24763 1.26585 1.30409 1.32906 1.35996 1.37171 1.40143 1.43668 1.54720 1.62455 1.63021 1.70071 1.73862 1.75326 22.17475 22.40635 22.43686 22.49421 22.54181 22.55157 22.57081 22.59060 22.63945 22.65083 22.67308 22.69266 22.71159 22.72974 22.77046 22.79189 31.27514 31.30312 31.32923 41.42609 41.43345 41.46935 41.49010 41.50957 41.54318</array>
                        <matrix cols="264"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  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">23  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">24  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">25  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">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>
                        </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="264">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="264">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="264">1.13283 0.85870 1.00066 0.92867 1.21402 1.07705 0.97315 0.37759 0.35772 0.21746 1.13283 0.85870 1.00066 0.92865 1.21341 1.07767 0.97314 0.37721 0.35809 0.21747 1.13282 0.85870 1.00066 0.92535 1.19978 1.09274 0.97279 0.37822 0.36190 0.22032 1.13282 0.85870 1.00066 0.92535 1.20019 1.09228 0.97284 0.37846 0.36160 0.22033 1.13277 0.85879 0.99375 0.92911 1.01535 1.23195 1.03520 0.25384 0.37074 0.36399 1.13277 0.85880 0.99315 0.92902 0.94230 1.30647 1.03402 0.21664 0.41113 0.36744 1.15964 0.83053 0.88639 0.68592 0.98950 0.98054 0.94286 0.20950 0.28833 0.05368 1.15965 0.83053 0.88712 0.68900 0.98996 0.98010 0.94197 0.21403 0.27936 0.05993 1.15966 0.83046 0.89316 0.65685 0.94326 1.00298 0.96195 0.05206 0.17601 0.31181 1.17426 0.81358 0.74677 0.52827 0.92683 0.92367 0.78812 0.13072 0.35574 0.22355 1.17434 0.81365 0.75749 0.42959 0.92714 0.92006 0.76231 -0.16550 -0.14968 0.20108 1.17433 0.81366 0.75554 0.42865 0.90985 0.93456 0.76751 -0.20460 -0.18694 0.21190 1.17432 0.81375 0.75095 0.44779 0.88636 0.93386 0.79341 -0.13611 -0.14259 0.22482 1.17433 0.81374 0.75133 0.45811 0.93364 0.88881 0.78826 -0.10184 -0.15130 0.22205 1.17427 0.81376 0.75138 0.45458 0.91157 0.92893 0.79732 -0.35117 -0.28291 0.21840 1.17429 0.81375 0.75890 0.38762 0.81970 0.90178 0.86673 -0.07883 0.04368 0.19893 1.17432 0.81397 0.74891 0.61465 0.89988 0.96054 0.76616 0.11361 0.23347 0.22465 1.17434 0.81392 0.74946 0.63057 0.94498 0.93510 0.74216 0.26328 0.14389 0.20466 1.17433 0.81383 0.76342 0.36585 0.82997 0.89195 0.85825 -0.08323 -0.14488 0.20409 1.17433 0.81392 0.75038 0.63692 0.95159 0.92901 0.74020 0.21827 0.16614 0.19779 1.17441 0.81390 0.76847 0.36259 0.95642 0.77195 0.83492 -0.31225 -0.06312 0.22799 1.17437 0.81400 0.75166 0.57027 0.92600 0.94027 0.75042 0.11955 0.13149 0.23212 1.17437 0.81400 0.75176 0.57227 0.92557 0.94162 0.75019 0.05285 0.19687 0.23063 1.17442 0.81412 0.75731 0.52980 0.91369 0.93881 0.74614 0.00206 0.11305 0.23771 1.17443 0.81412 0.75771 0.53073 0.94685 0.90689 0.74332 0.15511 -0.03776 0.23701 0.50879 0.20698 0.50468 0.18355 0.50147 0.18441 0.51497 0.22476 0.51455 0.22189 0.51423 0.24566 0.51421 0.24518</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="32">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O O O N N N C C C C C C C C C C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.137848 -0.137818 -0.143292 -0.143240 -0.185507 -0.191746 -0.026895 -0.031634 0.011814 -0.611492 0.329523 0.395536 0.253462 0.222860 0.583899 0.113440 -0.550164 -0.602355 0.326423 -0.578539 0.464717 -0.410160 -0.410139 -0.227106 -0.228408 0.284232 0.311771 0.314126 0.260268 0.263562 0.240105 0.240609</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">-2.99897283e+00 1.97347783e+00 -5.11615964e-04</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">-7.6226 5.0161 -0.0013</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.1250</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-149.3659 -154.6651 -149.3801</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-13.4121 0.0012 0.0180</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">1.7711 -3.5281 1.7570 -13.4121 0.0012 0.0180</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-201.3937 193.1210 0.0208 -30.3802 11.6236 0.0056 -7.6399 -19.7545 -0.0050 0.0318</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5865.4212 -5388.6291 -318.2676 -224.7754 0.0122 -269.9481 0.3702 -0.0653 0.1427 -1864.1911 -1188.0836 -874.6694 0.1194 0.0063 27.9570</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">-1227.7570765</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.842E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.129E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">1.3167903,-2.6230498,1.3062595,-9.9715638,0.0008946,0.0133947</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C16H7N3O6)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.9989728 1.9734778 -0.0005116</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="3.8047516"
                        y3="-0.94231987"
                        z3="1.14587842">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000455053 0.000207836 -0.000772903</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000438009 0.000225424 0.000761590</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000481377 -0.000361479 -0.000839325</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000492800 -0.000345871 0.000835679</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000856712 0.000612731 -0.000050482</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000931196 0.000478097 -0.000048383</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000910028 -0.000530529 0.000010960</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.001238941 0.000990261 0.000004582</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000146702 -0.001965298 0.000140340</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000139337 -0.000292923 -0.000004124</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000097846 -0.000154362 0.000000036</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000060752 0.000456718 0.000003944</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000020879 -0.000302158 0.000001594</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000368429 0.000166984 -0.000000632</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000188817 0.000113395 0.000015837</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000109762 0.000514598 0.000011305</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000181963 0.000271645 -0.000009042</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000033493 -0.000123501 -0.000006447</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000078137 -0.000670500 -0.000013545</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000035954 -0.000427030 -0.000005142</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000054952 0.000975241 -0.000036181</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000004844 0.000225241 0.000002158</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000225822 -0.000093664 -0.000001209</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000080386 0.000112601 -0.000000679</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000065831 -0.000122668 0.000000206</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000018533 -0.000026050 -0.000000834</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000054664 -0.000073344 0.000000396</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000001673 0.000134514 0.000000633</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000016642 -0.000039428 -0.000000653</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000037648 0.000035591 0.000000051</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000001605 -0.000006607 -0.000000068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000011332 0.000014534 0.000000336</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.80704391"
                        y3="-0.93837018"
                        z3="-1.145828"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.69796096"
                        y3="2.58252556"
                        z3="1.14599842"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.69632193"
                        y3="2.58511787"
                        z3="-1.14593964"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.31945673"
                        y3="-4.85300828"
                        z3="0.00045354"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.95297526"
                        y3="-4.64971224"
                        z3="0.00009849"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.30128497"
                        y3="-0.64193874"
                        z3="0.00003027"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.21082717"
                        y3="2.25751648"
                        z3="-0.000004"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.76181732"
                        y3="-4.15064285"
                        z3="-0.0003063"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.41224859"
                        y3="0.06258354"
                        z3="-0.00008134"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.47506361"
                        y3="1.49518466"
                        z3="-0.0000057"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.7257897"
                        y3="-0.51048259"
                        z3="-0.00018366"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.91300412"
                        y3="1.85232402"
                        z3="-0.00005368"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.67704941"
                        y3="0.62831236"
                        z3="-0.00014774"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.78368133"
                        y3="-0.6961023"
                        z3="-0.00008005"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.99594967"
                        y3="0.07209603"
                        z3="-0.00001652"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.72263586"
                        y3="2.2128952"
                        z3="0.00005202"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.84871619"
                        y3="-1.89892121"
                        z3="-0.00026003"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.944559"
                        y3="1.4691373"
                        z3="0.00001991"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.65584955"
                        y3="-2.12201089"
                        z3="-0.00011883"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.63576487"
                        y3="-2.66509492"
                        z3="-0.00022802"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.56128985"
                        y3="3.09952256"
                        z3="-0.00002389"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.0815344"
                        y3="0.66545663"
                        z3="-0.00018891"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.97932148"
                        y3="3.12884971"
                        z3="-0.00007548"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.72909971"
                        y3="1.92792342"
                        z3="-0.00015893"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.76461038"
                        y3="3.30601542"
                        z3="0.0000883"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.80429273"
                        y3="-2.42877698"
                        z3="-0.00034306"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.51774735"
                        y3="-2.79588047"
                        z3="-0.00002404"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.9929354"
                        y3="4.03570921"
                        z3="0.00005872"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.67333913"
                        y3="-0.25589202"
                        z3="-0.00025462"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.50124116"
                        y3="4.09136934"
                        z3="-0.00005087"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.82309746"
                        y3="1.97461422"
                        z3="-0.00020479"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">330.1876999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C16H7N3O6/c20-17(21)8-5-11-9-3-1-2-4-10(9)12-7-14(18(22)23)16(19(24)25)13(6-8)15(11)12/h1-7H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,24,23,22,18,20,17,21,14,13,12,11,15,19,10,16,9,8,7,5,6,3,4,1,2/E:(20,21)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1,23.1,24.1,25.1/rA:32O1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s1s2;s3s4;s5s6;;s10;s10;s11;s12s13;s10;s7s15;s11;s12;s8s16s17;s15;s9s18s20;s13;s14;s22;s23s24;s17;s18;s20;s22;s23;s24;s25;/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-KIMIK2100</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000146585</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">20-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">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C16H7N3O6)]</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="O"
                        id="a1"
                        x3="3.80475"
                        y3="-0.94232"
                        z3="1.14588"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.80704"
                        y3="-0.93837"
                        z3="-1.14583"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.69796"
                        y3="2.58253"
                        z3="1.1460"/>
                  <atom elementType="O"
                        id="a4"
                        x3="3.69632"
                        y3="2.58512"
                        z3="-1.14594"/>
                  <atom elementType="O"
                        id="a5"
                        x3="0.31946"
                        y3="-4.85301"
                        z3="0.00045"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-1.95298"
                        y3="-4.64971"
                        z3="0.0001"/>
                  <atom elementType="N"
                        id="a7"
                        x3="3.30129"
                        y3="-0.64194"
                        z3="0.00003"/>
                  <atom elementType="N"
                        id="a8"
                        x3="3.21083"
                        y3="2.25752"
                        z3="0.0000"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-0.76182"
                        y3="-4.15064"
                        z3="-0.00031"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.41225"
                        y3="0.06258"
                        z3="-0.00008"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.47506"
                        y3="1.49519"
                        z3="-0.00001"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.72579"
                        y3="-0.51048"
                        z3="-0.00018"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.9130"
                        y3="1.85232"
                        z3="-0.00005"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.67705"
                        y3="0.62831"
                        z3="-0.00015"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.78368"
                        y3="-0.6961"
                        z3="-0.00008"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.99595"
                        y3="0.0721"
                        z3="-0.00002"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.72264"
                        y3="2.2129"
                        z3="0.00005"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-1.84872"
                        y3="-1.89892"
                        z3="-0.00026"/>
                  <atom elementType="C"
                        id="a19"
                        x3="1.94456"
                        y3="1.46914"
                        z3="0.00002"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.65585"
                        y3="-2.12201"
                        z3="-0.00012"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-0.63577"
                        y3="-2.66509"
                        z3="-0.00023"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.56129"
                        y3="3.09952"
                        z3="-0.00002"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.08153"
                        y3="0.66546"
                        z3="-0.00019"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.97932"
                        y3="3.12885"
                        z3="-0.00008"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-4.7291"
                        y3="1.92792"
                        z3="-0.00016"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.76461"
                        y3="3.30601"
                        z3="0.00009"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.80429"
                        y3="-2.42878"
                        z3="-0.00034"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.51775"
                        y3="-2.79588"
                        z3="-0.00002"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.99294"
                        y3="4.03571"
                        z3="0.00006"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-4.67334"
                        y3="-0.25589"
                        z3="-0.00026"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.50124"
                        y3="4.09137"
                        z3="-0.00005"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.8231"
                        y3="1.97461"
                        z3="-0.00021"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a16" order="S"/>
                  <bond atomRefs2="a8 a19" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a26" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a28" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a29" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a30" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a31" order="S"/>
                  <bond atomRefs2="a25 a32" order="S"/>
               </bondArray>
               <formula concise="C 16 H 7 N 3 O 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">330.1876999999998</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/C16H7N3O6/c20-17(21)8-5-11-9-3-1-2-4-10(9)12-7-14(18(22)23)16(19(24)25)13(6-8)15(11)12/h1-7H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,24,23,22,18,20,17,21,14,13,12,11,15,19,10,16,9,8,7,5,6,3,4,1,2/E:(20,21)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1,23.1,24.1,25.1/rA:32O1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s1s2;s3s4;s5s6;;s10;s10;s11;s12s13;s10;s7s15;s11;s12;s8s16s17;s15;s9s18s20;s13;s14;s22;s23s24;s17;s18;s20;s22;s23;s24;s25;/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-13162.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=000146585-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000146585</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="32">0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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">0.001976 0.000413 0.007064 0.001370</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 NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.123224e-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">2035.5309289080</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">264</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">628</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">264</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">86</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">86</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">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</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="O"
                                 id="a1"
                                 x3="3.804752"
                                 y3="-0.94232"
                                 z3="1.145878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.807044"
                                 y3="-0.93837"
                                 z3="-1.145828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.697961"
                                 y3="2.582526"
                                 z3="1.145998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.696322"
                                 y3="2.585118"
                                 z3="-1.14594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="0.319457"
                                 y3="-4.853008"
                                 z3="0.000454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.952975"
                                 y3="-4.649712"
                                 z3="0.000098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="3.301285"
                                 y3="-0.641939"
                                 z3="0.00003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="3.210827"
                                 y3="2.257516"
                                 z3="-0.000004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-0.761817"
                                 y3="-4.150643"
                                 z3="-0.000306">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.412249"
                                 y3="0.062584"
                                 z3="-0.000081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.475064"
                                 y3="1.495185"
                                 z3="-0.000006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.72579"
                                 y3="-0.510483"
                                 z3="-0.000184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.913004"
                                 y3="1.852324"
                                 z3="-0.000054">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.677049"
                                 y3="0.628312"
                                 z3="-0.000148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.783681"
                                 y3="-0.696102"
                                 z3="-0.00008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.99595"
                                 y3="0.072096"
                                 z3="-0.000017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.722636"
                                 y3="2.212895"
                                 z3="0.000052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.848716"
                                 y3="-1.898921"
                                 z3="-0.00026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.944559"
                                 y3="1.469137"
                                 z3="0.00002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.65585"
                                 y3="-2.122011"
                                 z3="-0.000119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-0.635765"
                                 y3="-2.665095"
                                 z3="-0.000228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.56129"
                                 y3="3.099523"
                                 z3="-0.000024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.081534"
                                 y3="0.665457"
                                 z3="-0.000189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.979321"
                                 y3="3.12885"
                                 z3="-0.000075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.7291"
                                 y3="1.927923"
                                 z3="-0.000159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.76461"
                                 y3="3.306015"
                                 z3="0.000088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.804293"
                                 y3="-2.428777"
                                 z3="-0.000343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.517747"
                                 y3="-2.79588"
                                 z3="-0.000024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.992935"
                                 y3="4.035709"
                                 z3="0.000059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.673339"
                                 y3="-0.255892"
                                 z3="-0.000255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.501241"
                                 y3="4.091369"
                                 z3="-0.000051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.823097"
                                 y3="1.974614"
                                 z3="-0.000205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a29" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a30" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a31" order="S"/>
                           <bond atomRefs2="a25 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 7 N 3 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">330.1876999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H7N3O6/c20-17(21)8-5-11-9-3-1-2-4-10(9)12-7-14(18(22)23)16(19(24)25)13(6-8)15(11)12/h1-7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,24,23,22,18,20,17,21,14,13,12,11,15,19,10,16,9,8,7,5,6,3,4,1,2/E:(20,21)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1,23.1,24.1,25.1/rA:32O1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s1s2;s3s4;s5s6;;s10;s10;s11;s12s13;s10;s7s15;s11;s12;s8s16s17;s15;s9s18s20;s13;s14;s22;s23s24;s17;s18;s20;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.291711 0.000000 3.526463 4.202508 0.000000 4.207969 3.525227 2.291940 0.000000 5.362160 5.366714 8.247043 8.248827 0.000000 6.943269 6.947303 9.249402 9.250445 2.281508 0.000000 1.287119 1.287111 3.444963 3.447202 5.159884 6.608290 0.000000 3.450325 3.447039 1.286954 1.286933 7.675909 8.624074 2.900866 0.000000 5.697423 5.701352 8.157156 8.158306 1.289368 1.291483 5.368408 7.539655 0.000000 4.483988 4.485207 4.955545 4.955454 4.969752 4.957779 3.779773 4.236084 4.227704 0.000000 5.056808 5.056832 4.462037 4.461119 6.397720 6.320125 4.339137 3.763900 5.653105 1.433977 0.000000 5.664524 5.666378 6.348032 6.347819 4.800058 4.145459 5.028793 5.659682 3.765635 1.433107 2.363688 0.000000 6.466524 6.466817 5.773176 5.771878 7.067203 6.502159 5.780152 5.139827 6.112352 2.335687 1.481627 2.370212 0.000000 6.767127 6.768348 6.765601 6.764746 6.246913 5.327459 6.111793 6.109123 5.148449 2.334388 2.366476 1.483829 1.442903 0.000000 3.240480 3.242246 4.533864 4.534631 4.182747 4.808359 2.518187 3.822943 3.784497 1.416281 2.527089 2.516327 3.710335 3.705499 0.000000 2.369363 2.369385 3.242291 3.243406 5.202622 6.155443 1.487866 2.500397 5.043491 2.408218 2.851507 3.767061 4.295245 4.705985 1.435174 0.000000 4.557163 4.555994 3.209732 3.208529 7.077396 7.365750 3.847013 2.488591 6.534387 2.431420 1.396278 3.662182 2.660190 3.750835 2.909637 2.490853 0.000000 5.847257 5.850009 7.222389 7.222647 3.664370 2.752766 5.301180 6.547896 2.500320 2.431242 3.661540 1.393869 3.751796 2.659519 2.894182 4.320459 4.849627 0.000000 3.253987 3.252370 2.372197 2.372196 6.527670 7.254728 2.509452 1.491635 6.237499 2.744619 2.419763 4.170175 3.876548 4.697472 2.456806 1.397986 1.430480 5.072746 0.000000 3.552543 3.555795 5.718452 5.719654 2.751637 3.632525 3.031326 5.070322 2.474900 2.431726 3.789865 2.875627 4.732267 4.321168 1.431627 2.570987 4.335420 2.514482 3.815379 0.000000 4.898949 4.902298 6.901633 6.902490 2.387344 2.381963 4.426457 6.247269 1.490886 2.736822 4.163383 2.414644 4.694509 3.874709 2.427295 3.797122 5.063599 1.434668 4.873392 1.401146 0.000000 7.627324 7.627131 6.384268 6.382432 8.458218 7.773075 6.954734 5.833208 7.470141 3.720400 2.631775 3.705429 1.405624 2.473921 5.059209 5.471175 3.401511 5.048981 4.791746 6.133059 6.077702 0.000000 8.129694 8.131077 8.093790 8.092768 7.058483 5.725538 7.497686 7.464126 5.849388 3.718482 3.700686 2.632938 2.472079 1.404976 5.052144 6.106381 5.047238 3.400222 6.079449 5.496616 4.792275 2.869812 0.000000 8.858861 8.859035 7.781556 7.779727 9.065845 8.038166 8.199151 7.242752 7.958854 4.703827 3.866352 4.280554 2.428824 2.819327 6.108719 6.711752 4.790342 5.460582 6.151992 7.004024 6.689482 1.418334 2.465513 0.000000 9.076251 9.077111 8.529803 8.528333 8.453931 7.139478 8.431564 7.946765 7.258671 4.702626 4.275989 3.868552 2.817111 2.428971 6.105429 6.976417 5.459179 4.789713 6.689410 6.737926 6.152333 2.464152 1.418859 1.415766 0.000000 5.348238 5.346432 3.231268 3.229243 8.171158 8.407072 4.692660 2.661452 7.611290 3.450339 2.194515 4.557165 3.046774 4.360632 4.002162 3.460409 1.093926 5.824159 2.183209 5.429115 6.133124 3.332304 5.518846 4.747238 5.663920 0.000000 6.870433 6.873371 8.288942 8.289121 3.954075 2.378507 6.361672 7.625156 2.671429 3.453803 4.563199 2.200686 4.372896 3.059736 3.984435 5.412642 5.829610 1.092646 6.143723 3.473715 2.181367 5.533638 3.347481 5.680485 4.762953 6.754621 0.000000 3.158982 3.162924 5.915568 5.917301 2.380688 3.934794 2.796510 5.329478 2.651753 3.449014 4.731230 3.967817 5.777184 5.414924 2.224392 2.907570 5.071492 3.483907 4.286320 1.094059 2.157480 7.168983 6.582765 8.082090 7.831820 6.148198 4.337602 0.000000 7.727021 7.726207 5.984247 5.982071 9.184577 8.685513 7.064641 5.499192 8.278406 4.276013 2.959425 4.554034 2.184848 3.475394 5.486313 5.623294 3.270623 5.936382 4.700122 6.703251 6.836862 1.095204 3.964952 2.183603 3.453891 2.852456 6.515204 7.680853 0.000000 8.582705 8.584580 8.913427 8.912640 6.786861 5.167788 7.983963 8.275101 5.519881 4.272975 4.548822 2.958524 3.473330 2.183344 5.474747 6.677349 5.933924 3.267727 6.839028 5.646473 4.701730 3.964790 1.095042 3.455161 2.184527 6.500652 2.866141 6.691867 5.059882 0.000000 9.779606 9.779503 8.415281 8.413198 10.160758 9.104952 9.125986 7.927106 9.050638 5.740293 4.790644 5.374027 3.422323 3.914133 7.130938 7.639898 5.551356 6.551295 6.958767 8.074756 7.784068 2.178800 3.451525 1.094917 2.175412 5.324093 6.737354 9.146716 2.508923 4.350666 0.000000 10.125092 10.126082 9.609052 9.607537 9.184084 7.671997 9.492139 9.038353 7.945774 5.738740 5.369479 4.792038 3.912005 3.422009 7.126166 8.047178 6.550069 5.549773 7.784085 7.665448 6.959548 3.450334 2.178746 2.175263 1.094993 6.720901 5.338823 8.754747 4.349512 2.509402 2.495587 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C16H7N3O6</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="O"
                                 id="a1"
                                 x3="-3.686146"
                                 y3="0.997748"
                                 z3="1.145917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.688541"
                                 y3="0.99386"
                                 z3="-1.145789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.672173"
                                 y3="-2.528687"
                                 z3="1.146037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-3.670602"
                                 y3="-2.531322"
                                 z3="-1.145901">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-0.099121"
                                 y3="4.815341"
                                 z3="0.000493">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.167172"
                                 y3="4.552301"
                                 z3="0.000137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-3.19076"
                                 y3="0.684219"
                                 z3="0.000069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-3.176653"
                                 y3="-2.216612"
                                 z3="0.000035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="0.96329"
                                 y3="4.084758"
                                 z3="-0.000267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.502943"
                                 y3="-0.117807"
                                 z3="-0.000042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.528027"
                                 y3="-1.551565"
                                 z3="0.000033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.831113"
                                 y3="0.420486"
                                 z3="-0.000145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.956069"
                                 y3="-1.94643"
                                 z3="-0.000015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.752067"
                                 y3="-0.742953"
                                 z3="-0.000109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.672602"
                                 y3="0.672095"
                                 z3="-0.000041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.904672"
                                 y3="-0.063928"
                                 z3="0.000022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.688149"
                                 y3="-2.237501"
                                 z3="0.000091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="1.990543"
                                 y3="1.805207"
                                 z3="-0.000221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.890072"
                                 y3="-1.461837"
                                 z3="0.000059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.507283"
                                 y3="2.094145"
                                 z3="-0.00008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.79818"
                                 y3="2.603043"
                                 z3="-0.000189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="2.571301"
                                 y3="-3.210261"
                                 z3="0.000015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.155088"
                                 y3="-0.817054"
                                 z3="-0.00015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.988069"
                                 y3="-3.276903"
                                 z3="-0.000036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.769199"
                                 y3="-2.096128"
                                 z3="-0.00012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-0.758882"
                                 y3="-3.329137"
                                 z3="0.000127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.959736"
                                 y3="2.309727"
                                 z3="-0.000304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.351144"
                                 y3="2.790467"
                                 z3="0.000015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="1.978501"
                                 y3="-4.131163"
                                 z3="0.000098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.77094"
                                 y3="0.088398"
                                 z3="-0.000216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.484473"
                                 y3="-4.252827"
                                 z3="-0.000012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="5.861588"
                                 y3="-2.171599"
                                 z3="-0.000166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a16" order="S"/>
                           <bond atomRefs2="a8 a19" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a26" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a28" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a29" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a30" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a31" order="S"/>
                           <bond atomRefs2="a25 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 16 H 7 N 3 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">330.1876999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C16H7N3O6/c20-17(21)8-5-11-9-3-1-2-4-10(9)12-7-14(18(22)23)16(19(24)25)13(6-8)15(11)12/h1-7H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:25,24,23,22,18,20,17,21,14,13,12,11,15,19,10,16,9,8,7,5,6,3,4,1,2/E:(20,21)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,20.1,21.1,22.1,23.1,24.1,25.1/rA:32O1O1O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;;;s1s2;s3s4;s5s6;;s10;s10;s11;s12s13;s10;s7s15;s11;s12;s8s16s17;s15;s9s18s20;s13;s14;s22;s23s24;s17;s18;s20;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2459994 0.2016272 0.1150453</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= 13530 NPrTT= 72177 LenC2= 11417 LenP2D= 36907.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 264 RedAO= T EigKep= 8.21D-05 NBF= 264</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 264 1.00D-06 EigRej= -1.00D+00 NBFU= 264</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= 254 254 254 255 255 MxSgAt= 32 MxSgA2= 32.</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">0</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">-1226.98851557825</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1225.70233003650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.286185541752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1218.96532036749</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">6.737009669007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1226.96706606642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-8.001745698925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.66539901399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.698332947579</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.54950062240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.115898391595</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.60194817990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052447557499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.75225931455</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.150311134651</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.75560884924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003349534686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.75667112603</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001062276791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.75685029348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000179167454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.75705200814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000201714658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.75705794788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005939741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.75705894722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000999335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.75709062169</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000031674479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.75708905290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001568799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.75709081506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001762167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.75709016958</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000645488</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.75709097820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000808629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.75709109166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000113457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.75709109630</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004638</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.75709109670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.75709109679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1227.75709109675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000039</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">-1227.75709110</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.222471954070e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.938355004626e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.452595030551e+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=621354196.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      231826 IEndB=      231826 NGot=  2818572288 MDV=  2206522773</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2206522773 LenY=  2206452636</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=  34980 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">Integral accuracy reduced to 1.0D-05 until final iterations.</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=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 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=11111111111111111111111111111111</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= 2818571700 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=621132170.</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= 34980 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 1.55D-14 1.01D-09 XBig12= 1.27D+03 1.85D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 1.55D-14 1.01D-09 XBig12= 1.23D+03 1.04D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 1.55D-14 1.01D-09 XBig12= 4.97D+00 4.21D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 1.55D-14 1.01D-09 XBig12= 7.39D-03 9.18D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">94 vectors produced by pass 4 Test12= 1.55D-14 1.01D-09 XBig12= 2.80D-06 1.56D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">37 vectors produced by pass 5 Test12= 1.55D-14 1.01D-09 XBig12= 3.63D-10 1.48D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.55D-14 1.01D-09 XBig12= 7.56D-14 3.53D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 7 Test12= 1.55D-14 1.01D-09 XBig12= 3.76D-16 1.70D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 520 with 99 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 246.96 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">330.358 -18.654 300.812 0.000 0.040 109.721</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">761.710 -32.883 662.886 0.013 0.298 327.726</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">PT2757.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-20T19:58:21.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="86">-18.84362 -18.84362 -18.84270 -18.84270 -18.82304 -18.82263 -14.25061 -14.24904 -14.23351 -10.02566 -10.02483 -10.00969 -9.99141 -9.98161 -9.97688 -9.97569 -9.97181 -9.96987 -9.96503 -9.95863 -9.95792 -9.94895 -9.94762 -9.94537 -9.94500 -1.15276 -1.14828 -1.13230 -0.99668 -0.99538 -0.97741 -0.88770 -0.84790 -0.83305 -0.79342 -0.78172 -0.75740 -0.73458 -0.71286 -0.70725 -0.67543 -0.66015 -0.62096 -0.60987 -0.58871 -0.56525 -0.55891 -0.53483 -0.52743 -0.52580 -0.50791 -0.50103 -0.49242 -0.49117 -0.48717 -0.48327 -0.47754 -0.46603 -0.46231 -0.45698 -0.44737 -0.44131 -0.42850 -0.42657 -0.42013 -0.41631 -0.37977 -0.37900 -0.37204 -0.36373 -0.34659 -0.33973 -0.32806 -0.31117 -0.30611 -0.29951 -0.29424 -0.29308 -0.28945 -0.28389 -0.27854 -0.27634 -0.26796 -0.26017 -0.24775 -0.24565</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="178">-0.16889 -0.16746 -0.16469 -0.14503 -0.10296 -0.08828 -0.05714 -0.03751 -0.00817 -0.00463 0.03078 0.04299 0.05959 0.06837 0.07326 0.08579 0.08651 0.09004 0.09068 0.10717 0.11234 0.11619 0.13241 0.13636 0.14350 0.14953 0.15440 0.16887 0.17577 0.18483 0.18757 0.19099 0.19592 0.20999 0.21775 0.21928 0.22229 0.23052 0.24197 0.24211 0.24513 0.25052 0.25853 0.26646 0.27443 0.27703 0.27847 0.27914 0.28870 0.30113 0.31216 0.31316 0.32003 0.32242 0.32865 0.32976 0.33356 0.34097 0.34420 0.34897 0.36681 0.37007 0.37150 0.37376 0.37747 0.38788 0.39116 0.39856 0.40559 0.41175 0.43608 0.44745 0.45025 0.45235 0.45472 0.46291 0.47454 0.48995 0.49611 0.50445 0.51477 0.51957 0.53113 0.53784 0.54923 0.55286 0.55973 0.56424 0.56567 0.56837 0.57404 0.58099 0.59931 0.60399 0.60499 0.61354 0.62295 0.64310 0.64720 0.66373 0.67064 0.67208 0.67504 0.67764 0.69625 0.70737 0.72049 0.72316 0.74291 0.75574 0.75654 0.77415 0.78646 0.80523 0.80998 0.81710 0.82649 0.83863 0.88832 0.89608 0.91395 0.92549 0.94671 0.95504 0.97593 0.98349 0.99528 1.01777 1.03585 1.06136 1.07448 1.10900 1.11240 1.13145 1.13905 1.16274 1.17494 1.19126 1.22879 1.24763 1.26584 1.30408 1.32906 1.35996 1.37171 1.40143 1.43668 1.54719 1.62455 1.63021 1.70070 1.73861 1.75327 22.17475 22.40635 22.43686 22.49421 22.54181 22.55157 22.57081 22.59060 22.63945 22.65083 22.67308 22.69266 22.71159 22.72974 22.77046 22.79189 31.27514 31.30312 31.32923 41.42609 41.43345 41.46935 41.49010 41.50957 41.54318</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="32">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O O O N N N C C C C C C C C C C C C C C C C H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">-0.137846 -0.137817 -0.143286 -0.143233 -0.185511 -0.191748 -0.026875 -0.031653 0.011819 -0.611386 0.329467 0.395603 0.253343 0.222877 0.583847 0.113321 -0.550167 -0.602401 0.326456 -0.578437 0.464752 -0.410133 -0.410142 -0.227097 -0.228427 0.284234 0.311775 0.314111 0.260274 0.263561 0.240105 0.240615</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O O O O O N N N C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.137846 -0.137817 -0.143286 -0.143233 -0.185511 -0.191748 -0.026875 -0.031653 0.011819 -0.611386 0.329467 0.395603 0.253343 0.222877 0.583847 0.113321 -0.265933 -0.290626 0.326456 -0.264326 0.464752 -0.149859 -0.146582 0.013008 0.012188</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">2.94602153e+00 -2.05178910e+00 -5.11897554e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.30358443e+02 -1.86537229e+01 3.00812461e+02 -3.71789904e-04 4.02028603e-02 1.09720774e+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">-76.1288 -50.6665 -1.8225 0.0004 0.0006 0.0008 4.9984 6.1475 45.6613</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="90">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="90">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="90">-76.1198 -50.6505 45.6391 57.2993 62.1670 84.1170 107.3815 118.3500 136.7820 138.1530 155.3112 217.5432 231.1086 245.4921 271.2044 298.2506 302.5422 321.0790 331.1040 394.3901 431.8771 453.7676 483.6401 510.9936 527.9939 558.8818 560.3638 604.6720 611.3699 619.2782 631.1258 636.4050 652.7506 688.8174 690.4823 712.9744 715.4518 742.4618 757.3425 760.5017 787.2688 790.4790 805.4699 845.9298 889.3925 902.4166 905.2410 928.9224 954.3569 963.1385 965.7359 997.3793 1009.2140 1026.9942 1057.4849 1088.2252 1147.1860 1149.3685 1165.5472 1184.1700 1204.6208 1227.8723 1234.2570 1242.2296 1255.7244 1302.2535 1333.8832 1357.7462 1371.2103 1376.9658 1391.1371 1400.1013 1404.8237 1439.9253 1441.4408 1457.9413 1483.3409 1493.3846 1585.1947 1609.6426 1617.4257 1620.0097 1625.0093 3134.7704 3141.9503 3153.5603 3163.3256 3171.1314 3171.5700 3180.3872</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="90">15.0031 15.7252 13.7705 14.0403 8.8226 5.3988 14.4899 12.5199 6.6478 7.2160 5.9418 5.8662 10.0171 5.3457 13.0697 8.2444 5.2315 9.1794 6.0414 9.8563 3.1746 5.5203 9.7088 5.3370 6.1551 6.3905 7.8131 7.4377 4.7443 7.9034 3.4595 8.3449 10.8688 9.5322 6.8767 6.0327 9.3706 9.3968 1.5665 7.4029 3.3719 10.3820 3.1788 8.2813 1.3645 7.1814 1.6048 1.5272 1.6165 1.4638 8.4776 1.3619 5.1967 2.0864 2.8767 2.2974 2.3042 2.5672 1.8475 1.2426 10.5818 3.1400 5.1377 2.8945 2.8174 1.7435 4.6690 3.5921 14.6161 8.2184 14.6161 4.8226 4.2258 3.7307 3.1620 4.2401 6.0103 7.1102 6.6110 10.1050 7.7286 7.4864 8.4711 1.0866 1.0904 1.0948 1.0934 1.0931 1.1000 1.0930</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="90">0.0512 0.0238 0.0169 0.0272 0.0201 0.0225 0.0984 0.1033 0.0733 0.0811 0.0844 0.1636 0.3152 0.1898 0.5664 0.4321 0.2821 0.5576 0.3902 0.9033 0.3489 0.6697 1.3380 0.8211 1.0110 1.1760 1.4455 1.6022 1.0448 1.7858 0.8119 1.9913 2.7285 2.6647 1.9317 1.8068 2.8261 3.0519 0.5294 2.5226 1.2313 3.8222 1.2151 3.4915 0.6359 3.4457 0.7748 0.7764 0.8674 0.8001 4.6584 0.7982 3.1185 1.2966 1.8954 1.6030 1.7866 1.9981 1.4787 1.0266 9.0471 2.7892 4.6114 2.6317 2.6175 1.7421 4.8945 3.9015 16.1916 9.1809 16.6657 5.5700 4.9136 4.5574 3.8708 5.3101 7.7917 9.3427 9.7877 15.4257 11.9123 11.5760 13.1796 6.2915 6.3422 6.4148 6.4463 6.4765 6.5194 6.5135</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="90">0.0001 0.0490 0.1918 0.3522 0.5304 0.0207 1.4442 1.6692 2.6993 0.7609 0.0539 5.9566 1.4053 0.4653 1.3671 0.8216 1.0325 0.4048 0.5117 9.8953 2.6387 0.0246 2.3946 1.2396 4.9870 3.8653 12.4653 28.3668 0.0059 7.3327 0.7717 1.6076 1.1578 11.9180 10.0481 8.3032 29.5461 5.6119 60.1812 14.1996 1.9370 20.8860 27.5121 12.0383 3.9994 1.4615 17.5167 8.6937 26.4686 0.2505 2.8966 0.0098 0.9066 3.8916 18.9672 8.7449 31.3123 5.8838 9.0840 3.4862 307.2334 2.6485 76.6885 103.8714 37.2544 3.3486 5.6752 9.7246 0.9070 86.2177 281.1753 2.2956 12.4291 19.5526 15.1788 8.6968 7.3079 26.9685 0.9544 11.4742 19.3243 3.8113 3.9948 1.6631 1.2116 13.6365 0.4089 19.1447 20.5617 7.5838</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="32">8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
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