<?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-KIMIK2103</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000151557</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Sep-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="3.5169"
                        y3="-2.4209"
                        z3="-0.0008"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.3223"
                        y3="-2.4693"
                        z3="0.0003"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.5174"
                        y3="-2.4205"
                        z3="0.0000"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.3227"
                        y3="-2.4694"
                        z3="0.0002"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.0000"
                        y3="-0.4154"
                        z3="0.0004"/>
                  <atom elementType="N" id="a6" x3="0.0002" y3="2.3389" z3="0.0000"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.4064"
                        y3="-1.8422"
                        z3="-0.0003"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-2.4066"
                        y3="-1.8420"
                        z3="0.0002"/>
                  <atom elementType="C" id="a9" x3="1.1588" y3="0.2623" z3="0.0004"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.1587"
                        y3="0.2624"
                        z3="0.0003"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.1588"
                        y3="1.6610"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.1587"
                        y3="1.6611"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.3750"
                        y3="-0.4176"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.3749"
                        y3="-0.4175"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.3751"
                        y3="2.3409"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.3749"
                        y3="2.3410"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.5883"
                        y3="0.2682"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.5881"
                        y3="0.2685"
                        z3="-0.0004"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.5883"
                        y3="1.6550"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.5881"
                        y3="1.6552"
                        z3="-0.0004"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.3878"
                        y3="3.4290"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.3875"
                        y3="3.4291"
                        z3="-0.0004"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.5484"
                        y3="-0.2405"
                        z3="-0.0003"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.5483"
                        y3="-0.2401"
                        z3="-0.0007"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.5251"
                        y3="2.2039"
                        z3="-0.0001"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.5248"
                        y3="2.2042"
                        z3="-0.0007"/>
               </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="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
               </bondArray>
               <formula concise="C 12 H 6 N 4 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.15279999999984</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/C12H6N4O4/c17-15(18)9-5-1-3-7-11(9)14-12-8(13-7)4-2-6-10(12)16(19)20/h1-6H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,15,16,17,18,11,12,13,14,9,10,6,5,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,17.1,18.1,19.1,20.1/rA:26O1O1O1O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s1s2;s3s4;s5;s5;s6s9;s6s10;s7s9;s8s10;s11;s12;s13;s14;s15s17;s16s18;s15;s16;s17;s18;s19;s20;/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-27954.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=000151557.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">000151557</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 3 4 5 5 6 6 7 8 9 9 10 10 11 12 13 14 15 15 16 16 17 17 18 18 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">7 7 8 8 9 10 11 12 13 14 11 13 12 14 15 16 17 18 19 21 20 22 19 23 20 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.2522 1.2524 1.2524 1.2524 1.3424 1.3424 1.3423 1.3426 1.4249 1.4249 1.3987 1.3933 1.3987 1.3933 1.3934 1.3933 1.3937 1.3937 1.3937 1.0882 1.3936 1.0882 1.3868 1.0865 1.3867 1.0866 1.0858 1.0857</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">9 11 1 1 2 3 3 4 5 5 11 5 5 12 6 6 9 6 6 10 7 7 9 8 8 10 11 11 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">10 12 2 13 13 4 14 14 11 13 13 12 14 14 9 15 15 10 16 16 9 17 17 10 18 18 19 21 21 20 22 22 19 23 23 20 24 24 17 25 25 18 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">119.3535 119.3461 122.4279 118.7874 118.7846 122.4259 118.7851 118.789 120.3203 120.4729 119.2068 120.3262 120.467 119.2068 120.332 120.4632 119.2048 120.3219 120.4713 119.2068 120.4694 118.214 121.3166 120.4816 118.211 121.3074 121.313 119.8735 118.8136 121.3145 119.8702 118.8152 119.4767 122.6069 117.9165 119.4858 122.6048 117.9093 119.4823 120.1504 120.3674 119.4787 120.1467 120.3746</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="64">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">10 10 9 9 12 12 11 11 1 1 2 2 3 3 4 4 5 5 13 13 5 5 11 11 5 5 14 14 5 5 12 12 6 6 9 9 6 6 10 10 7 7 9 9 8 8 10 10 11 11 21 21 12 12 22 22 13 13 23 23 14 14 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">9 9 10 10 11 11 12 12 13 13 13 13 14 14 14 14 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">11 13 12 14 9 15 10 16 9 17 9 17 10 18 10 18 6 15 6 15 7 17 7 17 6 16 6 16 8 18 8 18 19 21 19 21 20 22 20 22 19 23 19 23 20 24 20 24 17 25 17 25 18 26 18 26 15 25 15 25 16 26 16 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">-0.0093 -179.9808 -0.0002 179.9858 0.0005 -179.9951 -0.0099 -179.9856 179.9876 0.0007 -0.0353 179.9778 179.9958 0.0005 -0.0235 179.9812 0.0094 -179.995 179.9812 -0.0232 0.0041 179.9906 -179.9676 0.0189 0.01 179.986 -179.9761 -0.0001 0.0189 -179.986 -179.995 0.0002 -179.9951 0.0097 0.0093 -179.9859 179.9808 -0.0169 0.0049 -179.9928 179.9867 -0.0154 0.0 179.9978 179.9904 -0.0086 -0.0049 179.9962 0.0096 179.9987 -179.9953 -0.0061 -0.0096 179.9993 179.9881 -0.003 -0.0141 179.9968 179.9879 -0.0012 0.0094 -179.9995 -179.9915 -0.0004</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">146</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">156</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 8778 NPrTT= 46798 LenC2= 7813 LenP2D= 26356.</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= 212 RedAO= T EigKep= 4.12D-04 NBF= 212</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</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 7 out of a maximum of 146</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="72">0.01360 0.01363 0.01363 0.01931 0.01932 0.02171 0.02173 0.02174 0.02174 0.02175 0.02180 0.02199 0.02199 0.02208 0.02212 0.02214 0.02214 0.02231 0.02232 0.02242 0.02292 0.02453 0.09421 0.10800 0.15983 0.16000 0.16000 0.16000 0.16054 0.20515 0.22098 0.22148 0.23509 0.23860 0.24901 0.24936 0.24983 0.25000 0.25000 0.25000 0.25000 0.25145 0.29677 0.34882 0.35025 0.35056 0.35213 0.35302 0.35309 0.37551 0.38876 0.38918 0.41731 0.42799 0.43473 0.45538 0.45861 0.46589 0.46707 0.46717 0.46821 0.47214 0.47452 0.51718 0.54949 0.56244 0.56665 0.67484 0.77851 0.79653 0.82358 0.82384</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-8.93729689D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00048419 0.00000015</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000044 0.00000041</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="136">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="136">2.45585 2.41794 2.45585 2.41793 2.58007 2.58007 2.58430 2.58430 2.83845 2.83842 2.77877 2.74443 2.77876 2.74443 2.71213 2.71213 2.63676 2.63676 2.62442 2.06707 2.62442 2.06707 2.70302 2.06627 2.70302 2.06627 2.06731 2.06731 2.06305 2.05776 2.15983 2.02996 2.09339 2.15986 2.02994 2.09338 2.11011 2.14076 2.03232 2.11011 2.14076 2.03232 2.11267 2.05639 2.11412 2.11268 2.05639 2.11412 2.15637 2.01846 2.10836 2.15637 2.01846 2.10836 2.09141 2.05121 2.14056 2.09141 2.05122 2.14056 2.12077 2.05527 2.10714 2.12077 2.05527 2.10715 2.09939 2.10605 2.07775 2.09939 2.10605 2.07775 -0.00012 -3.14158 -0.00004 -3.14158 -0.00008 3.14151 -0.00008 3.14155 3.14020 -0.00148 -0.00125 3.14025 3.14104 -0.00060 -0.00055 3.14100 0.00019 -3.14139 -3.14153 0.00007 -0.00037 3.14132 3.14136 -0.00014 0.00015 -3.14149 -3.14149 0.00005 -0.00018 3.14146 3.14146 -0.00008 -3.14155 0.00002 0.00003 -3.14158 3.14155 -0.00004 0.00000 -3.14159 -3.14139 0.00014 0.00011 -3.14153 -3.14149 0.00008 0.00006 -3.14156 -0.00006 3.14158 3.14155 0.00000 -0.00003 3.14159 3.14156 0.00000 -0.00001 3.14154 -3.14155 0.00000 0.00000 3.14156 -3.14157 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="136">-0.00011 -0.00031 -0.00011 -0.00030 0.00009 0.00009 0.00010 0.00010 0.00028 0.00029 -0.00003 -0.00006 -0.00002 -0.00006 0.00005 0.00005 0.00009 0.00009 0.00009 -0.00001 0.00009 -0.00001 0.00010 0.00001 0.00010 0.00000 0.00000 0.00000 0.00005 0.00000 0.00003 0.00005 -0.00008 0.00002 0.00006 -0.00008 -0.00003 -0.00008 0.00012 -0.00004 -0.00008 0.00012 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00006 -0.00007 0.00001 0.00006 -0.00007 -0.00003 0.00008 -0.00005 -0.00003 0.00008 -0.00005 0.00001 0.00005 -0.00006 0.00001 0.00005 -0.00006 0.00000 -0.00004 0.00005 0.00000 -0.00004 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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="136">0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00001 0.00002 0.00000 0.00002 0.00000 0.00003 0.00001 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00004 -0.00003 0.00007 -0.00004 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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.quad" size="136">-0.00016 -0.00042 -0.00016 -0.00042 0.00016 0.00016 0.00017 0.00017 0.00069 0.00072 -0.00012 -0.00015 -0.00012 -0.00014 0.00008 0.00007 0.00015 0.00015 0.00019 -0.00003 0.00019 -0.00003 0.00018 0.00002 0.00018 0.00002 -0.00001 -0.00001 0.00020 -0.00001 0.00010 0.00012 -0.00021 0.00005 0.00016 -0.00020 -0.00014 -0.00022 0.00036 -0.00015 -0.00022 0.00037 0.00005 0.00005 -0.00010 0.00005 0.00005 -0.00010 0.00013 0.00012 -0.00025 0.00013 0.00013 -0.00025 -0.00008 0.00040 -0.00032 -0.00008 0.00040 -0.00032 0.00004 0.00030 -0.00035 0.00005 0.00030 -0.00035 0.00002 -0.00026 0.00025 0.00002 -0.00027 0.00025 -0.00009 0.00000 -0.00005 0.00000 -0.00006 -0.00006 -0.00008 -0.00006 -0.00036 -0.00035 -0.00105 -0.00104 -0.00059 -0.00057 -0.00013 -0.00011 0.00016 0.00016 0.00007 0.00007 -0.00020 -0.00020 -0.00011 -0.00011 0.00014 0.00012 0.00010 0.00008 -0.00012 -0.00015 -0.00008 -0.00010 0.00002 0.00000 0.00001 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 0.00007 0.00005 0.00007 0.00006 0.00004 0.00002 0.00006 0.00004 -0.00006 -0.00002 -0.00005 -0.00001 -0.00004 -0.00001 -0.00004 -0.00001 0.00002 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00003 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="136">-0.00015 -0.00041 -0.00014 -0.00040 0.00017 0.00017 0.00018 0.00018 0.00070 0.00072 -0.00010 -0.00014 -0.00009 -0.00014 0.00010 0.00010 0.00016 0.00017 0.00021 -0.00003 0.00020 -0.00003 0.00021 0.00003 0.00021 0.00003 -0.00001 -0.00001 0.00020 0.00000 0.00017 0.00008 -0.00024 0.00012 0.00011 -0.00023 -0.00014 -0.00023 0.00037 -0.00014 -0.00023 0.00038 0.00004 0.00006 -0.00010 0.00005 0.00006 -0.00010 0.00014 0.00011 -0.00026 0.00014 0.00012 -0.00026 -0.00009 0.00041 -0.00033 -0.00009 0.00041 -0.00032 0.00005 0.00030 -0.00035 0.00005 0.00030 -0.00035 0.00002 -0.00028 0.00026 0.00002 -0.00028 0.00026 -0.00009 0.00000 -0.00005 0.00000 -0.00006 -0.00007 -0.00008 -0.00006 -0.00038 -0.00037 -0.00104 -0.00104 -0.00060 -0.00058 -0.00013 -0.00011 0.00016 0.00016 0.00007 0.00007 -0.00020 -0.00020 -0.00011 -0.00011 0.00014 0.00012 0.00010 0.00008 -0.00013 -0.00015 -0.00008 -0.00010 0.00002 0.00000 0.00001 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 0.00007 0.00005 0.00007 0.00006 0.00004 0.00002 0.00006 0.00004 -0.00006 -0.00002 -0.00005 -0.00001 -0.00004 -0.00001 -0.00004 -0.00001 0.00002 -0.00002 0.00003 0.00000 0.00001 -0.00001 0.00003 0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="136">2.45570 2.41753 2.45570 2.41753 2.58024 2.58024 2.58448 2.58448 2.83915 2.83914 2.77868 2.74430 2.77867 2.74430 2.71223 2.71223 2.63692 2.63693 2.62462 2.06704 2.62462 2.06704 2.70323 2.06630 2.70322 2.06630 2.06730 2.06730 2.06324 2.05775 2.16000 2.03004 2.09315 2.15998 2.03005 2.09315 2.10997 2.14053 2.03269 2.10996 2.14053 2.03270 2.11272 2.05644 2.11402 2.11272 2.05644 2.11402 2.15651 2.01857 2.10811 2.15651 2.01858 2.10810 2.09132 2.05163 2.14024 2.09132 2.05163 2.14024 2.12082 2.05556 2.10680 2.12083 2.05556 2.10680 2.09941 2.10577 2.07801 2.09941 2.10577 2.07801 -0.00022 -3.14158 -0.00009 -3.14158 -0.00014 3.14144 -0.00017 3.14149 3.13982 -0.00185 -0.00230 3.13921 3.14044 -0.00118 -0.00067 3.14090 0.00035 -3.14123 -3.14146 0.00014 -0.00057 3.14111 3.14125 -0.00025 0.00029 -3.14137 -3.14139 0.00013 -0.00031 3.14131 3.14138 -0.00019 -3.14154 0.00003 0.00004 -3.14158 3.14152 -0.00007 0.00000 3.14159 -3.14132 0.00020 0.00019 -3.14148 -3.14145 0.00010 0.00012 -3.14151 -0.00012 3.14155 3.14150 -0.00001 -0.00007 3.14158 3.14152 -0.00001 0.00001 3.14152 -3.14151 0.00000 0.00002 3.14155 -3.14153 0.00000</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">0.000309 0.000067 0.002817 0.000484</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">-7.078270e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 3 4 5 5 6 6 7 8 9 9 10 10 11 12 13 14 15 15 16 16 17 17 18 18 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">7 7 8 8 9 10 11 12 13 14 11 13 12 14 15 16 17 18 19 21 20 22 19 23 20 24 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.2996 1.2795 1.2996 1.2795 1.3653 1.3653 1.3676 1.3676 1.502 1.502 1.4705 1.4523 1.4705 1.4523 1.4352 1.4352 1.3953 1.3953 1.3888 1.0938 1.3888 1.0938 1.4304 1.0934 1.4304 1.0934 1.094 1.094</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =    0.0003|-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 =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">9 11 1 1 2 3 3 4 5 5 11 5 5 12 6 6 9 6 6 10 7 7 9 8 8 10 11 11 19 12 12 20 13 13 19 14 14 20 15 15 17 16 16 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">10 12 2 13 13 4 14 14 11 13 13 12 14 14 9 15 15 10 16 16 9 17 17 10 18 18 19 21 21 20 22 22 19 23 23 20 24 24 17 25 25 18 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">118.2038 117.9007 123.7492 116.3082 119.9426 123.7511 116.307 119.9419 120.9004 122.6564 116.4432 120.9004 122.6563 116.4434 121.0474 117.8223 121.1303 121.0475 117.8223 121.1303 123.5507 115.649 120.8003 123.5508 115.649 120.8002 119.8287 117.5259 122.6453 119.8288 117.526 122.6452 121.5114 117.7582 120.7304 121.5114 117.7581 120.7306 120.286 120.6676 119.0464 120.286 120.6676 119.0464</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-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 =   -0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-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 =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">10 10 9 9 12 12 11 11 1 1 2 2 3 3 4 4 5 5 13 13 5 5 11 11 5 5 14 14 5 5 12 12 6 6 9 9 6 6 10 10 7 7 9 9 8 8 10 10 11 11 21 21 12 12 22 22 13 13 23 23 14 14 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">9 9 10 10 11 11 12 12 13 13 13 13 14 14 14 14 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">11 13 12 14 9 15 10 16 9 17 9 17 10 18 10 18 6 15 6 15 7 17 7 17 6 16 6 16 8 18 8 18 19 21 19 21 20 22 20 22 19 23 19 23 20 24 20 24 17 25 17 25 18 26 18 26 15 25 15 25 16 26 16</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">-0.0071 -179.9991 -0.0022 -179.9991 -0.0045 179.995 -0.0048 179.9978 179.9201 -0.0848 -0.0719 179.9232 179.9682 -0.0342 -0.0313 179.9662 0.011 -179.9885 -179.9965 0.004 -0.021 179.9843 179.9867 -0.008 0.0087 -179.994 -179.9943 0.003 -0.0103 179.9922 179.9926 -0.0048 -179.9978 0.0012 0.0017 -179.9993 179.9977 -0.0023 0.0003 180.0003 -179.9886 0.0083 0.0066 -179.9965 -179.9942 0.0044 0.0034 -179.9979 -0.0036 179.9991 179.9975 0.0002 -0.0019 179.9998 179.9981 -0.0002 -0.0005 179.9968 -179.9973 0.0 0.0001 179.9984 -179.9985</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.5169"
                                 y3="-2.4209"
                                 z3="-0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.3223"
                                 y3="-2.4693"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.5174"
                                 y3="-2.4205"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.3227"
                                 y3="-2.4694"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.0000"
                                 y3="-0.4154"
                                 z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a6" x3="0.0002" y3="2.3389" z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.4064"
                                 y3="-1.8422"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.4066"
                                 y3="-1.8420"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="1.1588" y3="0.2623" z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.1587"
                                 y3="0.2624"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.1588"
                                 y3="1.6610"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.1587"
                                 y3="1.6611"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.3750"
                                 y3="-0.4176"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.3749"
                                 y3="-0.4175"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.3751"
                                 y3="2.3409"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.3749"
                                 y3="2.3410"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.5883"
                                 y3="0.2682"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.5881"
                                 y3="0.2685"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.5883"
                                 y3="1.6550"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.5881"
                                 y3="1.6552"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.3878"
                                 y3="3.4290"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.3875"
                                 y3="3.4291"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.5484"
                                 y3="-0.2405"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.5483"
                                 y3="-0.2401"
                                 z3="-0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.5251"
                                 y3="2.2039"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.5248"
                                 y3="2.2042"
                                 z3="-0.0007">
                              <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="a5 a10" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 6 N 4 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.15279999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H6N4O4/c17-15(18)9-5-1-3-7-11(9)14-12-8(13-7)4-2-6-10(12)16(19)20/h1-6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,15,16,17,18,11,12,13,14,9,10,6,5,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,17.1,18.1,19.1,20.1/rA:26O1O1O1O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s1s2;s3s4;s5;s5;s6s9;s6s10;s7s9;s8s10;s11;s12;s13;s14;s15s17;s16s18;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 2.195134 0.000000 7.034300 4.839946 0.000000 4.839843 2.645000 2.195245 0.000000 4.048533 2.442741 4.048769 2.443041 0.000000 5.918013 4.986656 5.918226 4.986964 2.754300 0.000000 1.252240 1.252409 5.951961 3.781477 2.797592 4.824044 0.000000 5.951721 3.781296 1.252413 1.252386 2.797662 4.824169 4.813000 0.000000 3.572142 2.736489 5.391128 3.690532 1.342421 2.377945 2.446513 4.140067 0.000000 5.390857 3.690196 3.572313 2.736718 1.342385 2.378004 4.139961 2.446580 2.317500 0.000000 4.714079 4.133535 6.206890 4.818511 2.377868 1.342350 3.718725 4.998308 1.398700 2.706823 0.000000 6.206767 4.818253 4.714120 4.133754 2.377906 1.342558 4.998305 3.718732 2.706926 1.398700 2.317500 0.000000 2.305894 2.306003 6.223503 4.228814 2.375001 3.638402 1.424946 4.989250 1.393344 3.598532 2.408261 4.099760 0.000000 6.223096 4.228377 2.305930 2.305953 2.374901 3.638522 4.989048 1.424853 3.598495 1.393344 4.099658 2.408261 4.749900 0.000000 4.896779 4.924065 7.575783 6.067348 3.638446 2.374901 4.183217 6.353055 2.408311 4.099744 1.393431 3.598593 2.758500 5.492838 0.000000 7.575553 6.066982 4.896651 4.924132 3.638391 2.375101 6.352951 4.183120 4.099760 2.408261 3.598532 1.393344 5.492852 2.758500 4.750000 0.000000 2.690048 3.553683 7.597373 5.622488 3.652835 4.142736 2.418817 6.355452 2.429507 4.747004 2.800422 4.947139 1.393707 6.002494 2.401654 6.313181 0.000000 7.596966 5.622062 2.689929 3.553609 3.652695 4.142759 6.355241 2.418709 4.746904 2.429408 4.946930 2.800236 6.002441 1.393718 6.313050 2.401481 7.176400 0.000000 4.076525 4.705806 8.191500 6.413158 4.142759 3.652695 3.691517 6.940305 2.800372 4.947054 2.429507 4.747004 2.401618 6.313082 1.393669 6.002529 1.386800 7.309111 0.000000 8.191191 6.412763 4.076313 4.705780 4.142686 3.652854 6.940161 3.691389 4.947043 2.800335 4.746904 2.429407 6.313087 2.401654 6.002494 1.393620 7.309206 1.386700 7.176400 0.000000 5.957869 5.993766 8.311921 6.968424 4.525594 2.624681 5.271233 7.125287 3.396826 4.754473 2.153199 3.962718 3.846621 6.121999 1.088174 4.885392 3.381103 6.760188 2.142026 6.233598 0.000000 8.311705 6.968051 5.957726 5.993839 4.525521 2.624814 7.125172 5.271135 4.754458 3.396754 3.962628 2.153085 6.121969 3.846621 4.885339 1.088173 6.760287 3.380951 6.233588 2.141999 4.775300 0.000000 2.412081 3.921131 8.355210 6.279953 4.551762 5.228712 2.674623 7.137004 3.426689 5.729215 3.886527 6.015569 2.180604 6.925562 3.374442 7.388926 1.086539 8.152405 2.124785 8.354419 4.258336 7.846826 0.000000 8.354839 6.279592 2.411825 3.921004 4.551677 5.228776 7.136846 2.674502 5.729171 3.426645 6.015411 3.886380 6.925575 2.180628 7.388845 3.374277 8.152462 1.086581 8.354380 2.124652 7.846769 4.258179 9.096700 0.000000 4.733418 5.665397 9.277224 7.485753 5.228505 4.526913 4.567255 8.026068 3.886102 6.006247 3.409797 5.709660 3.390456 7.381175 2.154360 6.901362 2.150472 8.340851 1.085765 8.131733 2.463518 7.020339 2.444511 9.396793 0.000000 9.276879 7.485331 4.733150 5.665332 5.228396 4.527004 8.025889 4.567111 6.006187 3.886028 5.709499 3.409632 7.381130 3.390484 6.901254 2.154248 8.340893 2.150428 8.131667 1.085729 7.020269 2.463419 9.396782 2.444413 9.049900 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5893633 0.3041650 0.2006245</array>
                  </module>
               </module>
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                                 x3="-1.171535"
                                 y3="0.20152"
                                 z3="-0.000155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.171691"
                                 y3="1.671881"
                                 z3="-0.000068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.171529"
                                 y3="1.671979"
                                 z3="-0.000073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.471864"
                                 y3="-0.44541"
                                 z3="0.000138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.471884"
                                 y3="-0.445199"
                                 z3="-0.000267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.400274"
                                 y3="2.413758"
                                 z3="-0.000189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.400048"
                                 y3="2.413962"
                                 z3="-0.000038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.645355"
                                 y3="0.309454"
                                 z3="-0.000067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.64531"
                                 y3="0.309767"
                                 z3="-0.000193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.614392"
                                 y3="1.739495"
                                 z3="-0.000226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.614225"
                                 y3="1.739805"
                                 z3="-0.000077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.331598"
                                 y3="3.505445"
                                 z3="-0.000266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.331279"
                                 y3="3.505643"
                                 z3="0.000018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.597116"
                                 y3="-0.228809"
                                 z3="-0.000052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.597117"
                                 y3="-0.228416"
                                 z3="-0.000249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.559051"
                                 y3="2.291217"
                                 z3="-0.000333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.558837"
                                 y3="2.291608"
                                 z3="-0.000049">
                              <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 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 6 N 4 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.15279999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H6N4O4/c17-15(18)9-5-1-3-7-11(9)14-12-8(13-7)4-2-6-10(12)16(19)20/h1-6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,15,16,17,18,11,12,13,14,9,10,6,5,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,17.1,18.1,19.1,20.1/rA:26O1O1O1O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s1s2;s3s4;s5;s5;s6s9;s6s10;s7s9;s8s10;s11;s12;s13;s14;s15s17;s16s18;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 2.274576 0.000000 7.769875 5.532051 0.000000 5.532034 3.272870 2.274588 0.000000 4.308808 2.747553 4.308795 2.747525 0.000000 6.129076 5.340866 6.129046 5.340835 2.876925 0.000000 1.299581 1.279521 6.556551 4.362738 3.020890 5.066164 0.000000 6.556547 4.362750 1.299579 1.279514 3.020882 5.066149 5.315327 0.000000 3.733673 2.945091 5.669724 4.042529 1.365315 2.471178 2.603172 4.385293 0.000000 5.669739 4.042556 3.733648 2.945061 1.365316 2.471177 4.385303 2.603159 2.343105 0.000000 4.862608 4.403235 6.469249 5.201657 2.467465 1.367552 3.901817 5.261087 1.470463 2.766346 0.000000 6.469270 5.201684 4.862573 4.403201 2.467463 1.367553 5.261097 3.901800 2.766345 1.470459 2.343220 0.000000 2.382294 2.410781 6.639842 4.689557 2.472471 3.751957 1.502044 5.341696 1.452292 3.700389 2.484627 4.213983 0.000000 6.639849 4.689576 2.382261 2.410753 2.472471 3.751958 5.341702 1.502027 3.700388 1.452292 4.213985 2.484626 4.943748 0.000000 5.002550 5.177201 7.894494 6.520268 3.774817 2.400439 4.357289 6.670915 2.530644 4.201406 1.435199 3.648015 2.860064 5.649031 0.000000 7.894514 6.520295 5.002508 5.177170 3.774816 2.400440 6.670925 4.357271 4.201405 2.530641 3.648014 1.435199 5.649030 2.860063 4.800322 0.000000 2.683596 3.624057 7.990560 6.082349 3.734077 4.190911 2.453042 6.691009 2.476142 4.818099 2.824043 5.005881 1.395314 6.163612 2.445060 6.401238 0.000000 7.990570 6.082370 2.683553 3.624035 3.734078 4.190911 6.691017 2.453029 4.818099 2.476143 5.005882 2.824042 6.163612 1.395315 6.401239 2.445059 7.290665 0.000000 4.111833 4.866416 8.548234 6.880408 4.251780 3.670123 3.797920 7.269562 2.886704 5.026973 2.443636 4.786397 2.465600 6.466501 1.388781 6.052139 1.430376 7.399148 0.000000 8.548250 6.880432 4.111789 4.866389 4.251780 3.670124 7.269572 3.797904 5.026974 2.886703 4.786398 2.443637 6.466502 2.465600 6.052141 1.388781 7.399148 1.430375 7.228617 0.000000 6.070940 6.251001 8.549023 7.371268 4.634338 2.590090 5.451128 7.382366 3.501750 4.815377 2.169640 3.953921 3.953344 6.219406 1.093845 4.855904 3.455476 6.777594 2.182691 6.202442 0.000000 8.549049 7.371296 6.070897 6.250969 4.634337 2.590091 7.382378 5.451110 4.815377 3.501747 3.953921 2.169641 6.219406 3.953343 4.855905 1.093845 6.777594 3.455474 6.202442 2.182690 4.662877 0.000000 2.250324 3.860900 8.746535 6.708047 4.605099 5.284335 2.583798 7.452940 3.452457 5.784680 3.917417 6.073736 2.136262 7.072311 3.436463 7.479609 1.093425 8.260004 2.199993 8.444025 4.367748 7.870756 0.000000 8.746538 6.708063 2.250278 3.860883 4.605099 5.284336 7.452944 2.583787 5.784679 3.452457 6.073737 3.917417 7.072311 2.136261 7.479610 3.436463 8.260003 1.093425 8.444025 2.199993 7.870756 4.367748 9.194234 0.000000 4.703226 5.789834 9.641827 7.960119 5.345459 4.559752 4.635116 8.363535 3.980237 6.099709 3.443514 5.763940 3.441727 7.544668 2.162253 6.960182 2.182253 8.440243 1.093974 8.191856 2.536907 6.996534 2.520314 9.496525 0.000000 9.641843 7.960143 4.703181 5.789810 5.345459 4.559753 8.363545 4.635102 6.099710 3.980236 5.763941 3.443515 7.544669 3.441727 6.960183 2.162254 8.440242 2.182252 8.191856 1.093974 6.996534 2.536907 9.496525 2.520315 9.117888 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5502492 0.2739230 0.1828816</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= 208 208 208 208 208 MxSgAt= 26 MxSgA2= 26.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 8778 NPrTT= 46798 LenC2= 7710 LenP2D= 25811.</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= 212 RedAO= T EigKep= 4.14D-04 NBF= 212</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</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= 208 208 208 208 208 MxSgAt= 26 MxSgA2= 26.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">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">-978.839233259756</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.952666516837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.113433257081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.364479204834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.588187312003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.744626664864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.619852539970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.744426135459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000200529405</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.045374859266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.300948723807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-977.786348045516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.259026813750</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-973.896072566267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">3.890275479250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.726562814574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-4.830490248307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.076532111078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.349969296504</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.821372881336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.255159229742</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.215399140171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.394026258835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.289003877865</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.073604737694</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.328577168201</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.039573290335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.333495597403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004918429202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.334379066459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000883469056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.334413543240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034476781</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.334418113109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004569869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.334421034924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002921815</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.334421190922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000155997</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.334421212110</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.334421213428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001317</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.334421214076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000648</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.334421214205</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000129</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.334421214170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000035</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">-979.334421214</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">25</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.772303090167e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.280286419542e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.828524170077e+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=259882425.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      156402 IEndB=      156402 NGot=  2818572288 MDV=  2563521556</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2563521556 LenY=  2563476171</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=  22578 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">6.88759162e-04 3.67953024e+00 -1.34778092e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="26">8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.059532658 -0.019970925 -0.000051454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030274585 -0.030055646 0.000004255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.059355177 -0.019874710 0.000007583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030286463 -0.030058055 0.000017497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000036020 -0.007412564 0.000014672</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000162263 0.037441306 0.000009398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013436863 -0.005202613 0.000066498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013274243 -0.005316757 -0.000042147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023177561 -0.019482946 -0.000025063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023142416 -0.019482015 0.000006138</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003768521 0.020059457 0.000019144</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003968572 0.020079715 -0.000032211</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036061098 0.007739816 -0.000017505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036086205 0.007816649 0.000014650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032330029 0.027097929 0.000003454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032294280 0.027179231 0.000005410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003888142 -0.023162279 0.000008720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003963277 -0.023256987 0.000009511</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009381842 0.030263664 -0.000006695</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009383027 0.030301936 -0.000011098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004269084 0.004465965 -0.000004646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004264029 0.004468700 0.000003162</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000625258 -0.009738062 -0.000003694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000652947 -0.009732824 0.000003396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004354453 0.002914584 0.000002867</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004379180 0.002917434 -0.000001844</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.059532658</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018174019</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">-979.381691287826</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.382790246988</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001098959162</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.382506616162</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000283630826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.382809470380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000302854218</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.382816702173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007231793</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.382819879357</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003177184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.382668197720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000151681637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.382668406075</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000208355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.382668049887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000356188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.382668431935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000382048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.382668549175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000117241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.382668550918</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.382668552655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.382668552953</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000298</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.382668552984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.382668552966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000018</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">-979.382668553</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">16</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.751785172262e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.168093853756e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.773602687477e+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=259882425.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      156402 IEndB=      156402 NGot=  2818572288 MDV=  2563521556</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2563521556 LenY=  2563476171</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=  22578 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="212">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="212">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="212">-18.803062 -18.803056 -18.798503 -18.798503 -14.215453 -14.215450 -14.055249 -14.046512 -10.004229 -10.004222 -9.999021 -9.999007 -9.996262 -9.996254 -9.964071 -9.964065 -9.960935 -9.960932 -9.959386 -9.959383 -1.112540 -1.112442 -0.956103 -0.955438 -0.945648 -0.880624 -0.841293 -0.816387 -0.765797 -0.747370 -0.736584 -0.670242 -0.668476 -0.650741 -0.629467 -0.567877 -0.562467 -0.549373 -0.532683 -0.494790 -0.483315 -0.481007 -0.475729 -0.474278 -0.471752 -0.463274 -0.459475 -0.445749 -0.437223 -0.432703 -0.423325 -0.388363 -0.385897 -0.377473 -0.377270 -0.361869 -0.353216 -0.334569 -0.287406 -0.284268 -0.281573 -0.269013 -0.268386 -0.266324 -0.258559 -0.250217 -0.241270 -0.233621 -0.210886 -0.170567 -0.143862 -0.123587 -0.102083 -0.064581 -0.052687 -0.034206 0.029688 0.039873 0.048428 0.084581 0.088360 0.094349 0.107834 0.109598 0.115253 0.120427 0.125890 0.136520 0.142052 0.158298 0.162415 0.174413 0.186507 0.198933 0.203292 0.217647 0.217906 0.222882 0.224414 0.225929 0.237464 0.262589 0.267455 0.275942 0.277667 0.289312 0.293118 0.297268 0.299541 0.306416 0.318610 0.327204 0.328071 0.333060 0.335554 0.345360 0.346282 0.350511 0.354192 0.370199 0.379037 0.379243 0.385789 0.394617 0.415478 0.421895 0.424585 0.431718 0.442266 0.464846 0.470774 0.483186 0.498509 0.499068 0.520474 0.528144 0.546701 0.557562 0.557584 0.575268 0.575853 0.577408 0.577675 0.595443 0.602932 0.610472 0.614637 0.643079 0.648550 0.652875 0.655666 0.683918 0.711834 0.712326 0.736189 0.738745 0.742680 0.749490 0.767856 0.811990 0.826069 0.855711 0.868765 0.881564 0.922280 0.925443 0.927765 0.947973 0.960901 0.968318 0.977936 0.992631 1.031011 1.031424 1.111216 1.120328 1.135071 1.141399 1.152784 1.165285 1.241459 1.247454 1.343107 1.378283 1.403009 1.445907 1.470865 1.496952 1.577895 1.619958 1.770079 1.777993 22.203472 22.311931 22.509783 22.529141 22.542280 22.562912 22.602517 22.610369 22.627587 22.642263 22.720085 22.720839 31.327826 31.347110 31.521860 31.539973 41.449108 41.465779 41.555496 41.562988</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="212">29.115664 29.116245 29.116802 29.116852 22.046909 22.047279 22.044927 22.044074 15.953407 15.954110 15.953004 15.954477 15.952844 15.953674 15.953322 15.953900 15.954705 15.955031 15.953679 15.954028 2.499939 2.500663 2.772819 2.818230 1.817060 2.081636 1.576522 1.624882 1.789006 1.861919 1.731750 1.753805 2.021337 1.875601 1.720899 1.737273 1.703312 1.795977 1.748324 1.999098 2.257123 1.597512 1.677004 1.611127 1.692407 1.452584 1.579916 1.831508 2.444304 1.189532 2.143986 1.495481 1.398301 1.429124 1.086485 1.619232 1.407616 1.161643 1.302211 1.977704 1.298632 2.403798 2.215680 2.412876 2.392201 1.559502 2.403567 2.638456 2.384764 1.770936 2.410480 2.476002 1.542228 1.935580 1.778968 1.836117 2.628589 2.896125 1.948152 1.597922 2.108785 2.226261 1.340896 1.370739 1.800896 1.602119 1.683959 1.940834 2.525110 2.532313 1.847738 1.910372 2.394618 2.085717 2.083598 1.263328 2.012024 1.785650 1.942902 1.221489 1.272392 2.213398 2.336510 1.625423 1.320467 1.380556 1.747404 2.443356 1.368156 2.487323 2.131590 1.758475 1.401156 1.917560 1.779405 1.836805 1.485768 1.540821 1.597976 2.350390 2.475755 1.525992 2.486138 2.089042 2.456113 1.611900 2.468043 2.526934 1.455176 2.273528 2.167001 2.519857 2.006701 2.836630 1.762277 2.432050 2.452182 2.580564 1.898739 3.006056 2.917984 2.119001 1.800849 2.284382 2.201675 2.731490 1.957928 2.420144 2.148660 2.373664 3.242805 2.629516 2.204869 2.324154 2.409954 2.257442 2.286004 2.391256 2.313933 2.251514 2.382223 2.626460 2.458223 2.562254 2.955322 2.758297 2.864626 2.647952 2.650480 2.773816 2.797757 2.802712 2.529691 2.972542 2.980435 3.044834 2.620377 2.734289 2.743146 3.043882 2.698379 2.706781 3.837506 3.874194 3.103038 3.078827 4.171981 4.273217 4.848744 4.889693 5.331452 5.337574 57.414612 57.416330 57.407864 57.405871 57.411332 57.412647 57.395067 57.401791 57.396192 57.399227 57.382762 57.382041 80.066482 80.066485 80.066442 80.066879 105.850504 105.850277 105.837470 105.838577</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.751785172262D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1856S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Sep  2 16:50:51 2017</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="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O O O N N N N C C C C C C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.208004 -0.116016 -0.208101 -0.115983 0.136328 0.041596 0.007477 0.007463 -0.093573 -0.093718 0.085199 0.085351 0.277160 0.277241 -0.341435 -0.341441 -0.358547 -0.358545 -0.181209 -0.181233 0.276823 0.276824 0.304818 0.304807 0.258345 0.258373</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="64">-14.21545 -14.05525 -14.04651 -10.00423 -10.00422 -9.99902 -9.99901 -9.99626 -9.99625 -9.96407 -9.96407 -9.96094 -9.96093 -9.95939 -9.95938 -1.11254 -1.11244 -0.95610 -0.95544 -0.94565 -0.88062 -0.84129 -0.81639 -0.76580 -0.74737 -0.73658 -0.67024 -0.66848 -0.65074 -0.62947 -0.56788 -0.56247 -0.54937 -0.53268 -0.49479 -0.48331 -0.48101 -0.47573 -0.47428 -0.47175 -0.46327 -0.45948 -0.44575 -0.43722 -0.43270 -0.42332 -0.38836 -0.38590 -0.37747 -0.37727 -0.36187 -0.35322 -0.33457 -0.28741 -0.28427 -0.28157 -0.26901 -0.26839 -0.26632 -0.25856 -0.25022 -0.24127 -0.23362 -0.21089</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="143">-0.17057 -0.14386 -0.12359 -0.10208 -0.06458 -0.05269 -0.03421 0.02969 0.03987 0.04843 0.08458 0.08836 0.09435 0.10783 0.10960 0.11525 0.12043 0.12589 0.13652 0.14205 0.15830 0.16241 0.17441 0.18651 0.19893 0.20329 0.21765 0.21791 0.22288 0.22441 0.22593 0.23746 0.26259 0.26746 0.27594 0.27767 0.28931 0.29312 0.29727 0.29954 0.30642 0.31861 0.32720 0.32807 0.33306 0.33555 0.34536 0.34628 0.35051 0.35419 0.37020 0.37904 0.37924 0.38579 0.39462 0.41548 0.42189 0.42458 0.43172 0.44227 0.46485 0.47077 0.48319 0.49851 0.49907 0.52047 0.52814 0.54670 0.55756 0.55758 0.57527 0.57585 0.57741 0.57768 0.59544 0.60293 0.61047 0.61464 0.64308 0.64855 0.65287 0.65567 0.68392 0.71183 0.71233 0.73619 0.73875 0.74268 0.74949 0.76786 0.81199 0.82607 0.85571 0.86876 0.88156 0.92228 0.92544 0.92776 0.94797 0.96090 0.96832 0.97794 0.99263 1.03101 1.03142 1.11122 1.12033 1.13507 1.14140 1.15278 1.16528 1.24146 1.24745 1.34311 1.37828 1.40301 1.44591 1.47086 1.49695 1.57790 1.61996 1.77008 1.77799 22.20347 22.31193 22.50978 22.52914 22.54228 22.56291 22.60252 22.61037 22.62759 22.64226 22.72008 22.72084 31.32783 31.34711 31.52186 31.53997 41.44911 41.46578 41.55550 41.56299</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="212">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="212">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="212">-18.80306 -18.80306 -18.79850 -18.79850 -14.21545 -14.21545 -14.05525 -14.04651 -10.00423 -10.00422 -9.99902 -9.99901 -9.99626 -9.99625 -9.96407 -9.96407 -9.96094 -9.96093 -9.95939 -9.95938 -1.11254 -1.11244 -0.95610 -0.95544 -0.94565 -0.88062 -0.84129 -0.81639 -0.76580 -0.74737 -0.73658 -0.67024 -0.66848 -0.65074 -0.62947 -0.56788 -0.56247 -0.54937 -0.53268 -0.49479 -0.48331 -0.48101 -0.47573 -0.47428 -0.47175 -0.46327 -0.45948 -0.44575 -0.43722 -0.43270 -0.42332 -0.38836 -0.38590 -0.37747 -0.37727 -0.36187 -0.35322 -0.33457 -0.28741 -0.28427 -0.28157 -0.26901 -0.26839 -0.26632 -0.25856 -0.25022 -0.24127 -0.23362 -0.21089 -0.17057 -0.14386 -0.12359 -0.10208 -0.06458 -0.05269 -0.03421 0.02969 0.03987 0.04843 0.08458 0.08836 0.09435 0.10783 0.10960 0.11525 0.12043 0.12589 0.13652 0.14205 0.15830 0.16241 0.17441 0.18651 0.19893 0.20329 0.21765 0.21791 0.22288 0.22441 0.22593 0.23746 0.26259 0.26746 0.27594 0.27767 0.28931 0.29312 0.29727 0.29954 0.30642 0.31861 0.32720 0.32807 0.33306 0.33555 0.34536 0.34628 0.35051 0.35419 0.37020 0.37904 0.37924 0.38579 0.39462 0.41548 0.42189 0.42458 0.43172 0.44227 0.46485 0.47077 0.48319 0.49851 0.49907 0.52047 0.52814 0.54670 0.55756 0.55758 0.57527 0.57585 0.57741 0.57768 0.59544 0.60293 0.61047 0.61464 0.64308 0.64855 0.65287 0.65567 0.68392 0.71183 0.71233 0.73619 0.73875 0.74268 0.74949 0.76786 0.81199 0.82607 0.85571 0.86876 0.88156 0.92228 0.92544 0.92776 0.94797 0.96090 0.96832 0.97794 0.99263 1.03101 1.03142 1.11122 1.12033 1.13507 1.14140 1.15278 1.16528 1.24146 1.24745 1.34311 1.37828 1.40301 1.44591 1.47086 1.49695 1.57790 1.61996 1.77008 1.77799 22.20347 22.31193 22.50978 22.52914 22.54228 22.56291 22.60252 22.61037 22.62759 22.64226 22.72008 22.72084 31.32783 31.34711 31.52186 31.53997 41.44911 41.46578 41.55550 41.56299</array>
                        <matrix cols="212"
                                dataType="xsd:double"
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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">10  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <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">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="212">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="212">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  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  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="212">1.13276 0.85883 0.99001 0.93181 0.92089 1.31358 1.05139 0.21192 0.42584 0.38091 1.13281 0.85871 0.99930 0.93322 1.06167 1.20248 1.00843 0.25049 0.33770 0.34770 1.13276 0.85883 0.99001 0.93181 0.92086 1.31362 1.05139 0.21190 0.42585 0.38091 1.13281 0.85871 0.99930 0.93322 1.06170 1.20245 1.00843 0.25051 0.33769 0.34770 1.15980 0.83009 0.89459 0.78614 0.91436 1.19426 0.79734 -0.17988 0.22203 0.24960 1.15982 0.83015 0.89241 0.79157 0.93153 1.16478 0.80595 -0.12570 0.28155 0.27192 1.15967 0.83047 0.89428 0.65021 0.94624 0.99078 0.96760 0.04822 0.18103 0.31321 1.15967 0.83047 0.89428 0.65020 0.94624 0.99079 0.96761 0.04822 0.18103 0.31321 1.17434 0.81386 0.76489 0.40189 0.89469 0.90415 0.78757 -0.09955 0.19155 0.21487 1.17434 0.81386 0.76489 0.40189 0.89469 0.90415 0.78757 -0.09956 0.19156 0.21487 1.17437 0.81388 0.77016 0.39161 0.90417 0.90211 0.77712 -0.06424 0.04069 0.21622 1.17437 0.81388 0.77016 0.39161 0.90417 0.90212 0.77712 -0.06423 0.04068 0.21622 1.17439 0.81380 0.76131 0.43795 0.94553 0.77978 0.83699 -0.19445 -0.06903 0.21433 1.17439 0.81380 0.76131 0.43795 0.94553 0.77979 0.83699 -0.19443 -0.06903 0.21433 1.17442 0.81396 0.76188 0.56561 0.91549 0.96146 0.72418 0.03594 0.17259 0.20848 1.17442 0.81396 0.76188 0.56561 0.91550 0.96146 0.72418 0.03593 0.17259 0.20848 1.17441 0.81396 0.76041 0.59842 0.96142 0.93204 0.70864 0.13335 0.07488 0.20190 1.17441 0.81396 0.76042 0.59842 0.96142 0.93203 0.70863 0.13336 0.07487 0.20190 1.17440 0.81411 0.75718 0.54592 0.95256 0.91423 0.74266 0.07336 -0.01364 0.23541 1.17440 0.81411 0.75718 0.54592 0.95255 0.91423 0.74266 0.07334 -0.01363 0.23541 0.50947 0.21264 0.50947 0.21264 0.50304 0.19537 0.50304 0.19537 0.51239 0.23418 0.51239 0.23418</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O O O N N N N C C C C C C C C C C C C H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.217947 -0.132524 -0.217947 -0.132520 0.131674 -0.003956 0.018287 0.018289 -0.048266 -0.048264 0.073901 0.073902 0.299395 0.299386 -0.334010 -0.334011 -0.359431 -0.359427 -0.196176 -0.196176 0.277893 0.277893 0.301589 0.301590 0.253428 0.253427</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">1.57529315e-04 3.69524016e+00 3.88442900e-05</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.0004 9.3924 0.0001</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.3924</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-97.9050 -128.5288 -111.9189</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0010 0.0064 -0.0007</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">14.8793 -15.7446 0.8653 -0.0010 0.0064 -0.0007</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">0.0134 81.2940 0.0238 -0.0090 121.3296 0.0256 -0.0017 -13.1047 0.0050 -0.0129</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-4345.4269 -2391.2788 -110.0337 0.0366 0.0797 0.0652 0.0351 -0.0721 0.0345 -1235.4473 -822.3316 -401.6799 -0.0577 -0.0354 0.0194</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">-979.3826686</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.128E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.258E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">11.0623652,-11.7057097,0.6433445,-0.0007456,0.0047722,-0.0005065</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H6N4O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0001575 3.6952402 0.0000388</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="3.88484198"
                        y3="-2.363434"
                        z3="-0.00104161">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000105413 0.000029736 0.000003201</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000219498 0.000222846 0.000020120</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000104777 0.000020624 0.000001126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000218344 0.000214127 -0.000007110</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000000001 -0.000090615 -0.000002678</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000000306 0.000103756 -0.000001310</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000052763 -0.000528244 -0.000031092</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000050165 -0.000521235 0.000007286</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000247210 0.000132097 -0.000000393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000246735 0.000130509 0.000000597</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000002416 -0.000123965 -0.000000673</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000002053 -0.000122010 0.000001567</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000222961 0.000138506 0.000011345</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000223974 0.000146345 -0.000005342</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000114263 0.000103574 -0.000001425</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000114211 0.000103570 0.000001404</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000009951 -0.000071533 0.000006223</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000010395 -0.000070742 -0.000002041</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000142929 0.000016249 -0.000001376</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000142670 0.000016681 0.000000381</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000061423 -0.000004942 0.000000944</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000061219 -0.000004912 -0.000000188</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000029989 0.000042818 -0.000000831</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000029634 0.000043488 0.000000241</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000024504 0.000036595 -0.000000237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000024554 0.000036677 0.000000261</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="1.63632983"
                        y3="-2.70676949"
                        z3="0.00225503"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.88503301"
                        y3="-2.36305644"
                        z3="0.00004906"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.63653847"
                        y3="-2.70659842"
                        z3="-0.00125932"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.00001206"
                        y3="-0.49963786"
                        z3="-0.00006565"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.00011145"
                        y3="2.37728732"
                        z3="-0.00008212"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.65759043"
                        y3="-1.93592721"
                        z3="0.00055728"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-2.65773678"
                        y3="-1.93568288"
                        z3="-0.00052238"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.1715702"
                        y3="0.20141845"
                        z3="0.00005552"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.17153496"
                        y3="0.20152049"
                        z3="-0.00015499"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.17169137"
                        y3="1.67188098"
                        z3="-0.00006797"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.17152906"
                        y3="1.67197941"
                        z3="-0.00007291"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.47186409"
                        y3="-0.44541037"
                        z3="0.00013834"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.47188379"
                        y3="-0.44519875"
                        z3="-0.00026733"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.40027374"
                        y3="2.4137576"
                        z3="-0.00018881"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.40004797"
                        y3="2.41396194"
                        z3="-0.00003844"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.64535466"
                        y3="0.30945423"
                        z3="-0.00006736"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.64531041"
                        y3="0.30976748"
                        z3="-0.00019317"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.61439181"
                        y3="1.73949528"
                        z3="-0.00022624"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.61422484"
                        y3="1.73980452"
                        z3="-0.00007735"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.33159754"
                        y3="3.50544474"
                        z3="-0.00026551"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.33127933"
                        y3="3.50564323"
                        z3="0.00001818"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.59711638"
                        y3="-0.22880886"
                        z3="-0.00005182"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.59711727"
                        y3="-0.22841631"
                        z3="-0.00024891"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.55905143"
                        y3="2.29121717"
                        z3="-0.00033255"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.55883697"
                        y3="2.29160775"
                        z3="-0.00004898"/>
               </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 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.15279999999984</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H6N4O4/c17-15(18)9-5-1-3-7-11(9)14-12-8(13-7)4-2-6-10(12)16(19)20/h1-6H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,15,16,17,18,11,12,13,14,9,10,6,5,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,17.1,18.1,19.1,20.1/rA:26O1O1O1O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s1s2;s3s4;s5;s5;s6s9;s6s10;s7s9;s8s10;s11;s12;s13;s14;s15s17;s16s18;s15;s16;s17;s18;s19;s20;/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-KIMIK2069</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000151557</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Sep-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">72</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H6N4O4)]</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="3.88484"
                        y3="-2.36343"
                        z3="-0.00104"/>
                  <atom elementType="O"
                        id="a2"
                        x3="1.63633"
                        y3="-2.70677"
                        z3="0.00226"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-3.88503"
                        y3="-2.36306"
                        z3="0.00005"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.63654"
                        y3="-2.7066"
                        z3="-0.00126"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-0.00001"
                        y3="-0.49964"
                        z3="-0.00007"/>
                  <atom elementType="N"
                        id="a6"
                        x3="0.00011"
                        y3="2.37729"
                        z3="-0.00008"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.65759"
                        y3="-1.93593"
                        z3="0.00056"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-2.65774"
                        y3="-1.93568"
                        z3="-0.00052"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.17157"
                        y3="0.20142"
                        z3="0.00006"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.17153"
                        y3="0.20152"
                        z3="-0.00016"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.17169"
                        y3="1.67188"
                        z3="-0.00007"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.17153"
                        y3="1.67198"
                        z3="-0.00007"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.47186"
                        y3="-0.44541"
                        z3="0.00014"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.47188"
                        y3="-0.4452"
                        z3="-0.00027"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.40027"
                        y3="2.41376"
                        z3="-0.00019"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.40005"
                        y3="2.41396"
                        z3="-0.00004"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.64536"
                        y3="0.30945"
                        z3="-0.00007"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-3.64531"
                        y3="0.30977"
                        z3="-0.00019"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.61439"
                        y3="1.7395"
                        z3="-0.00023"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.61423"
                        y3="1.73981"
                        z3="-0.00008"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.3316"
                        y3="3.50544"
                        z3="-0.00027"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-2.33128"
                        y3="3.50564"
                        z3="0.00002"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.59712"
                        y3="-0.22881"
                        z3="-0.00005"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-4.59712"
                        y3="-0.22842"
                        z3="-0.00025"/>
                  <atom elementType="H"
                        id="a25"
                        x3="4.55905"
                        y3="2.29122"
                        z3="-0.00033"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.55884"
                        y3="2.29161"
                        z3="-0.00005"/>
               </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="a5 a10" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a22" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a23" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a24" order="S"/>
                  <bond atomRefs2="a19 a25" order="S"/>
                  <bond atomRefs2="a20 a26" order="S"/>
               </bondArray>
               <formula concise="C 12 H 6 N 4 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">264.15279999999984</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/C12H6N4O4/c17-15(18)9-5-1-3-7-11(9)14-12-8(13-7)4-2-6-10(12)16(19)20/h1-6H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,15,16,17,18,11,12,13,14,9,10,6,5,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,17.1,18.1,19.1,20.1/rA:26O1O1O1O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s1s2;s3s4;s5;s5;s6s9;s6s10;s7s9;s8s10;s11;s12;s13;s14;s15s17;s16s18;s15;s16;s17;s18;s19;s20;/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-10662.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=000151557-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000151557</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="26">0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="26">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000528 0.000126 0.003577 0.000937</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.260877e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1439.9300182165</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">212</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">504</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">212</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">69</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">69</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">26</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">26</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.884842"
                                 y3="-2.363434"
                                 z3="-0.001042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.63633"
                                 y3="-2.706769"
                                 z3="0.002255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.885033"
                                 y3="-2.363056"
                                 z3="0.000049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.636538"
                                 y3="-2.706598"
                                 z3="-0.001259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.000012"
                                 y3="-0.499638"
                                 z3="-0.000066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.000111"
                                 y3="2.377287"
                                 z3="-0.000082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.65759"
                                 y3="-1.935927"
                                 z3="0.000557">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.657737"
                                 y3="-1.935683"
                                 z3="-0.000522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.17157"
                                 y3="0.201418"
                                 z3="0.000056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.171535"
                                 y3="0.20152"
                                 z3="-0.000155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.171691"
                                 y3="1.671881"
                                 z3="-0.000068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.171529"
                                 y3="1.671979"
                                 z3="-0.000073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.471864"
                                 y3="-0.44541"
                                 z3="0.000138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.471884"
                                 y3="-0.445199"
                                 z3="-0.000267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.400274"
                                 y3="2.413758"
                                 z3="-0.000189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.400048"
                                 y3="2.413962"
                                 z3="-0.000038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.645355"
                                 y3="0.309454"
                                 z3="-0.000067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.64531"
                                 y3="0.309767"
                                 z3="-0.000193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.614392"
                                 y3="1.739495"
                                 z3="-0.000226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.614225"
                                 y3="1.739805"
                                 z3="-0.000077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.331598"
                                 y3="3.505445"
                                 z3="-0.000266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.331279"
                                 y3="3.505643"
                                 z3="0.000018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.597116"
                                 y3="-0.228809"
                                 z3="-0.000052">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.597117"
                                 y3="-0.228416"
                                 z3="-0.000249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.559051"
                                 y3="2.291217"
                                 z3="-0.000333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.558837"
                                 y3="2.291608"
                                 z3="-0.000049">
                              <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 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 6 N 4 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.15279999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H6N4O4/c17-15(18)9-5-1-3-7-11(9)14-12-8(13-7)4-2-6-10(12)16(19)20/h1-6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,15,16,17,18,11,12,13,14,9,10,6,5,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,17.1,18.1,19.1,20.1/rA:26O1O1O1O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s1s2;s3s4;s5;s5;s6s9;s6s10;s7s9;s8s10;s11;s12;s13;s14;s15s17;s16s18;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="351">0.000000 2.274576 0.000000 7.769875 5.532051 0.000000 5.532034 3.272870 2.274588 0.000000 4.308808 2.747553 4.308795 2.747525 0.000000 6.129076 5.340865 6.129045 5.340834 2.876925 0.000000 1.299582 1.279520 6.556551 4.362737 3.020890 5.066163 0.000000 6.556547 4.362751 1.299578 1.279515 3.020882 5.066149 5.315327 0.000000 3.733673 2.945091 5.669723 4.042528 1.365315 2.471178 2.603171 4.385293 0.000000 5.669739 4.042556 3.733647 2.945060 1.365316 2.471177 4.385303 2.603158 2.343105 0.000000 4.862608 4.403234 6.469248 5.201656 2.467465 1.367552 3.901817 5.261087 1.470463 2.766346 0.000000 6.469269 5.201684 4.862573 4.403200 2.467463 1.367552 5.261097 3.901800 2.766345 1.470459 2.343220 0.000000 2.382294 2.410781 6.639842 4.689556 2.472471 3.751957 1.502044 5.341696 1.452292 3.700388 2.484627 4.213983 0.000000 6.639849 4.689576 2.382261 2.410753 2.472471 3.751958 5.341701 1.502027 3.700388 1.452292 4.213985 2.484626 4.943748 0.000000 5.002550 5.177201 7.894494 6.520268 3.774818 2.400440 4.357289 6.670915 2.530645 4.201406 1.435200 3.648015 2.860064 5.649032 0.000000 7.894514 6.520294 5.002508 5.177169 3.774816 2.400439 6.670925 4.357272 4.201405 2.530641 3.648014 1.435200 5.649030 2.860063 4.800322 0.000000 2.683596 3.624057 7.990560 6.082349 3.734077 4.190911 2.453042 6.691010 2.476143 4.818099 2.824043 5.005881 1.395314 6.163612 2.445061 6.401238 0.000000 7.990569 6.082369 2.683552 3.624034 3.734077 4.190911 6.691016 2.453028 4.818098 2.476142 5.005882 2.824042 6.163612 1.395314 6.401239 2.445059 7.290665 0.000000 4.111833 4.866415 8.548234 6.880408 4.251780 3.670123 3.797920 7.269562 2.886704 5.026974 2.443637 4.786397 2.465599 6.466502 1.388781 6.052140 1.430376 7.399148 0.000000 8.548250 6.880433 4.111789 4.866390 4.251781 3.670124 7.269571 3.797905 5.026974 2.886703 4.786398 2.443637 6.466502 2.465600 6.052141 1.388781 7.399149 1.430376 7.228617 0.000000 6.070940 6.251000 8.549024 7.371267 4.634339 2.590091 5.451128 7.382367 3.501751 4.815378 2.169641 3.953922 3.953344 6.219407 1.093845 4.855905 3.455476 6.777594 2.182691 6.202443 0.000000 8.549048 7.371295 6.070896 6.250968 4.634337 2.590090 7.382378 5.451110 4.815377 3.501747 3.953920 2.169641 6.219405 3.953343 4.855904 1.093845 6.777594 3.455474 6.202442 2.182690 4.662877 0.000000 2.250324 3.860899 8.746534 6.708046 4.605099 5.284335 2.583798 7.452940 3.452457 5.784680 3.917417 6.073735 2.136261 7.072311 3.436463 7.479608 1.093424 8.260003 2.199993 8.444025 4.367748 7.870755 0.000000 8.746538 6.708062 2.250278 3.860883 4.605099 5.284335 7.452944 2.583787 5.784679 3.452457 6.073736 3.917417 7.072311 2.136261 7.479610 3.436462 8.260003 1.093425 8.444025 2.199993 7.870757 4.367748 9.194233 0.000000 4.703226 5.789833 9.641826 7.960118 5.345459 4.559752 4.635116 8.363535 3.980237 6.099709 3.443513 5.763940 3.441726 7.544668 2.162252 6.960181 2.182252 8.440242 1.093973 8.191855 2.536907 6.996533 2.520313 9.496524 0.000000 9.641843 7.960143 4.703181 5.789810 5.345460 4.559753 8.363544 4.635102 6.099710 3.980237 5.763941 3.443515 7.544669 3.441727 6.960183 2.162254 8.440243 2.182252 8.191856 1.093974 6.996534 2.536907 9.496524 2.520315 9.117888 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H6N4O4</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="3.884944"
                                 y3="2.267271"
                                 z3="0.000979">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="1.636448"
                                 y3="2.610711"
                                 z3="-0.002318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.884931"
                                 y3="2.267258"
                                 z3="-0.000112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.63642"
                                 y3="2.610694"
                                 z3="0.001196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.000002"
                                 y3="0.403657"
                                 z3="0.000003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.00001"
                                 y3="-2.473268"
                                 z3="0.000019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.657672"
                                 y3="1.839821"
                                 z3="-0.00062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.657655"
                                 y3="1.839828"
                                 z3="0.000459">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.171551"
                                 y3="-0.297454"
                                 z3="-0.000119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.171554"
                                 y3="-0.297445"
                                 z3="0.000092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.171603"
                                 y3="-1.767917"
                                 z3="0.000005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.171617"
                                 y3="-1.767904"
                                 z3="0.00001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.471875"
                                 y3="0.349313"
                                 z3="-0.000201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.471873"
                                 y3="0.349335"
                                 z3="0.000204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.400151"
                                 y3="-2.509851"
                                 z3="0.000126">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.400171"
                                 y3="-2.50983"
                                 z3="-0.000025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.645331"
                                 y3="-0.405606"
                                 z3="0.000004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.645334"
                                 y3="-0.405576"
                                 z3="0.00013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.614301"
                                 y3="-1.835646"
                                 z3="0.000163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.614316"
                                 y3="-1.835615"
                                 z3="0.000014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.331423"
                                 y3="-3.601535"
                                 z3="0.000203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.331454"
                                 y3="-3.601514"
                                 z3="-0.000081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.597117"
                                 y3="0.132612"
                                 z3="-0.000011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.597116"
                                 y3="0.132652"
                                 z3="0.000186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.558934"
                                 y3="-2.387412"
                                 z3="0.00027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.558954"
                                 y3="-2.387374"
                                 z3="-0.000014">
                              <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 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a22" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a23" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a24" order="S"/>
                           <bond atomRefs2="a19 a25" order="S"/>
                           <bond atomRefs2="a20 a26" order="S"/>
                        </bondArray>
                        <formula concise="C 12 H 6 N 4 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">264.15279999999984</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H6N4O4/c17-15(18)9-5-1-3-7-11(9)14-12-8(13-7)4-2-6-10(12)16(19)20/h1-6H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,20,15,16,17,18,11,12,13,14,9,10,6,5,7,8,1,2,3,4/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(15,16)(17,18,19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,17.1,18.1,19.1,20.1/rA:26O1O1O1O1N2N2NNC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;;s1s2;s3s4;s5;s5;s6s9;s6s10;s7s9;s8s10;s11;s12;s13;s14;s15s17;s16s18;s15;s16;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5502493 0.2739230 0.1828816</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= 8778 NPrTT= 46798 LenC2= 7710 LenP2D= 25811.</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= 212 RedAO= T EigKep= 4.14D-04 NBF= 212</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212</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= 208 208 208 208 208 MxSgAt= 26 MxSgA2= 26.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">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">-978.846503033362</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.011259997233</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.164756963871</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.314572943548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.303312946315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-978.824368446337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.490204497211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.327925467329</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.503557020993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.166826008242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.161099459088</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.378383875870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.211557867629</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.381148114172</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002764238302</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.382800272073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001652157901</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.382817224422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016952348</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.382819901608</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002677186</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.382668053663</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000151847945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.382663010649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005043014</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.382668470989</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005460340</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.382668443624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000027365</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.382668522657</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000079033</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.382668552586</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029929</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.382668552923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000337</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.382668553094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-979.382668553155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000061</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">-979.382668553</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.751785202674e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.168093920648e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.773602713611e+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=259882345.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      156322 IEndB=      156322 NGot=   402653184 MDV=   147602532</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   147602532 LenY=   147557147</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=  22578 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=    26.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     27 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652708 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=259734015.</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= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 0 Test12= 1.22D-14 1.23D-09 XBig12= 1.36D+03 2.53D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 78 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 1 Test12= 1.22D-14 1.23D-09 XBig12= 1.96D+03 1.45D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 2 Test12= 1.22D-14 1.23D-09 XBig12= 8.95D+00 4.27D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">78 vectors produced by pass 3 Test12= 1.22D-14 1.23D-09 XBig12= 2.45D-02 2.16D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">76 vectors produced by pass 4 Test12= 1.22D-14 1.23D-09 XBig12= 6.35D-06 3.18D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">29 vectors produced by pass 5 Test12= 1.22D-14 1.23D-09 XBig12= 4.67D-10 2.05D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.22D-14 1.23D-09 XBig12= 7.12D-14 3.89D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 7 Test12= 1.22D-14 1.23D-09 XBig12= 3.64D-16 1.75D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 421 with 81 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 195.65 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">314.869 0.000 209.882 0.025 -0.004 62.202</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">821.995 -0.001 535.942 0.197 -0.023 96.172</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">PT1721.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Sep  2 16:58:26 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-18.80306 -18.80306 -18.79850 -18.79850 -14.21545 -14.21545 -14.05525 -14.04651 -10.00423 -10.00422 -9.99902 -9.99901 -9.99626 -9.99625 -9.96407 -9.96407 -9.96094 -9.96093 -9.95939 -9.95938 -1.11254 -1.11244 -0.95610 -0.95544 -0.94565 -0.88062 -0.84129 -0.81639 -0.76580 -0.74737 -0.73658 -0.67024 -0.66848 -0.65074 -0.62947 -0.56788 -0.56247 -0.54937 -0.53268 -0.49479 -0.48332 -0.48101 -0.47573 -0.47428 -0.47175 -0.46327 -0.45948 -0.44575 -0.43722 -0.43270 -0.42332 -0.38836 -0.38590 -0.37747 -0.37727 -0.36187 -0.35322 -0.33457 -0.28741 -0.28427 -0.28157 -0.26901 -0.26839 -0.26632 -0.25856 -0.25022 -0.24127 -0.23362 -0.21089</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="143">-0.17057 -0.14386 -0.12359 -0.10208 -0.06458 -0.05269 -0.03421 0.02969 0.03987 0.04843 0.08458 0.08836 0.09435 0.10783 0.10960 0.11525 0.12043 0.12589 0.13652 0.14205 0.15830 0.16241 0.17441 0.18651 0.19893 0.20329 0.21765 0.21791 0.22288 0.22441 0.22593 0.23746 0.26259 0.26746 0.27594 0.27767 0.28931 0.29312 0.29727 0.29954 0.30642 0.31861 0.32720 0.32807 0.33306 0.33555 0.34536 0.34628 0.35051 0.35419 0.37020 0.37904 0.37924 0.38579 0.39462 0.41548 0.42189 0.42458 0.43172 0.44227 0.46485 0.47077 0.48319 0.49851 0.49907 0.52047 0.52814 0.54670 0.55756 0.55758 0.57527 0.57585 0.57741 0.57768 0.59544 0.60293 0.61047 0.61464 0.64308 0.64855 0.65287 0.65567 0.68392 0.71183 0.71233 0.73619 0.73875 0.74268 0.74949 0.76786 0.81199 0.82607 0.85571 0.86876 0.88156 0.92228 0.92544 0.92776 0.94797 0.96090 0.96832 0.97794 0.99263 1.03101 1.03142 1.11122 1.12033 1.13507 1.14140 1.15278 1.16529 1.24146 1.24745 1.34311 1.37828 1.40301 1.44591 1.47086 1.49695 1.57790 1.61996 1.77008 1.77799 22.20347 22.31193 22.50978 22.52914 22.54228 22.56291 22.60252 22.61037 22.62759 22.64226 22.72008 22.72084 31.32783 31.34711 31.52186 31.53997 41.44911 41.46578 41.55550 41.56299</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="26">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O O O N N N N C C C C C C C C C C C C H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="26">-0.217947 -0.132524 -0.217947 -0.132520 0.131674 -0.003956 0.018287 0.018289 -0.048266 -0.048263 0.073900 0.073902 0.299395 0.299386 -0.334010 -0.334010 -0.359431 -0.359427 -0.196177 -0.196177 0.277893 0.277893 0.301589 0.301590 0.253428 0.253427</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="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O O O N N N N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.217947 -0.132524 -0.217947 -0.132520 0.131674 -0.003956 0.018287 0.018289 -0.048266 -0.048263 0.073900 0.073902 0.299395 0.299386 -0.056117 -0.056117 -0.057842 -0.057837 0.057251 0.057250</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">-1.96036735e-05 -3.69523850e+00 -3.84286718e-05</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.14868920e+02 -1.14582285e-04 2.09881664e+02 2.45797965e-02 -4.13981392e-03 6.22020019e+01</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">-66.0626 -65.7816 -8.2932 -0.0007 0.0005 0.0008 5.8940 6.6871 27.0869</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="72">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="72">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="72">-66.0620 -65.7790 27.0833 94.7430 107.9056 117.3527 175.8295 196.5309 261.9070 279.6165 297.9098 341.6622 344.3551 380.6949 386.2178 398.3131 484.6627 502.1767 523.3421 524.5623 526.6588 550.0395 569.5694 616.0160 644.1191 656.1746 691.7660 693.1246 724.9306 744.5374 757.4291 775.1130 806.1649 833.6007 851.5910 868.7089 936.5245 941.3276 964.5812 965.3407 1006.2344 1006.5217 1064.6470 1065.9356 1140.6948 1156.7446 1158.4509 1171.7045 1174.8247 1190.1800 1244.3510 1263.5320 1281.9975 1318.8751 1362.0628 1367.3232 1377.3994 1379.3451 1429.9613 1449.2251 1468.7066 1503.0002 1530.5365 1540.6107 1595.3081 1626.2822 3157.0915 3157.1658 3174.2218 3174.5397 3185.3705 3185.4669</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="72">15.8649 15.5130 8.0497 5.3749 13.4890 8.9534 4.5104 12.6904 5.8555 4.6912 9.4466 8.8848 8.1919 7.9611 11.0248 7.5056 3.7077 6.6180 4.5112 8.9112 9.1453 5.9333 3.7595 11.0148 9.4950 6.0762 6.7445 8.4360 11.1303 3.0174 11.8095 1.8137 6.7408 1.7503 3.1189 6.5366 9.0829 8.0563 1.3671 1.3773 1.3673 1.3662 1.8367 1.9882 2.3562 1.6662 1.4078 11.4277 3.2731 3.2504 2.9829 5.9257 2.5270 3.1037 2.4911 5.3175 6.2595 12.2509 3.6414 4.0813 3.6024 9.6671 7.1819 7.6709 6.1185 7.2595 1.0877 1.0876 1.0934 1.0934 1.0982 1.0983</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="72">0.0408 0.0395 0.0035 0.0284 0.0925 0.0726 0.0822 0.2888 0.2366 0.2161 0.4940 0.6111 0.5723 0.6798 0.9689 0.7016 0.5131 0.9833 0.7280 1.4447 1.4945 1.0576 0.7186 2.4627 2.3210 1.5414 1.9016 2.3879 3.4463 0.9855 3.9918 0.6420 2.5811 0.7166 1.3326 2.9064 4.6937 4.2060 0.7494 0.7562 0.8157 0.8155 1.2266 1.3310 1.8063 1.3136 1.1131 9.2437 2.6617 2.7128 2.7212 5.5739 2.4470 3.1808 2.7230 5.8574 6.9969 13.7330 4.3870 5.0503 4.5784 12.8666 9.9124 10.7271 9.1745 11.3122 6.3873 6.3875 6.4908 6.4919 6.5650 6.5662</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="72">0.0002 0.7167 0.0000 5.9124 0.5947 0.5873 0.0000 1.9116 0.0000 0.0670 3.0199 0.2721 0.2409 1.5000 3.0835 7.3104 0.0000 0.0886 0.0017 1.1998 3.6287 0.0068 0.7609 1.2779 8.4255 1.5528 39.5830 0.0000 39.8970 0.0000 12.1838 80.9387 22.8495 0.0000 49.9822 8.7169 18.7588 9.7533 1.2820 0.0000 4.3491 0.0001 15.8094 5.3717 5.3962 16.0729 7.4835 141.5925 225.8625 143.8161 16.2385 1.8142 0.3455 7.5080 1.4980 4.3734 116.9086 7.9982 64.1626 9.2450 0.1802 30.2371 52.4992 31.0336 5.5153 0.8505 0.8118 4.0300 17.9181 0.3096 0.5877 11.8577</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="26">8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="5616">0.00 0.00 -0.37 0.00 0.00 0.57 0.00 0.00 0.39 0.00 0.00 -0.59 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.00 0.00 -0.09 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.05 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.48 0.00 0.00 -0.51 0.00 0.00 0.46 0.00 0.00 -0.49 0.00 0.00 0.14 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.04 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.10 0.00 0.00 -0.10 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 0.00 -0.06 0.00 0.00 0.28 0.00 0.00 0.18 0.00 0.00 -0.28 0.00 0.00 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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               <property>
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