<?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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000104091</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(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="1.2203" y3="2.0293" z3="0.0000"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.8396"
                        y3="1.9784"
                        z3="0.0001"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.2857"
                        y3="-1.4663"
                        z3="-0.0002"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.9678"
                        y3="3.1254"
                        z3="0.0004"/>
                  <atom elementType="O" id="a5" x3="3.2937" y3="0.7289" z3="0.0000"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.7611"
                        y3="-2.9411"
                        z3="0.0004"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.5873"
                        y3="2.0356"
                        z3="-0.0001"/>
                  <atom elementType="N"
                        id="a8"
                        x3="2.6841"
                        y3="-0.3665"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.8441"
                        y3="0.8228"
                        z3="-0.0005"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.2617"
                        y3="-0.3613"
                        z3="0.0004"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.5507"
                        y3="0.8386"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.8168"
                        y3="-1.5929"
                        z3="-0.0003"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.5279"
                        y3="-0.3930"
                        z3="-0.0005"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.5780"
                        y3="-1.5772"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.5297"
                        y3="-2.8607"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.6150"
                        y3="-0.4228"
                        z3="-0.0007"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.1105"
                        y3="-2.5257"
                        z3="0.0003"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.9138"
                        y3="-3.7760"
                        z3="0.0002"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.6886"
                        y3="2.7145"
                        z3="-0.4337"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
               </bondArray>
               <formula concise="C 7 H 4 N 2 O 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">208.08469999999988</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/C7H4N2O6/c10-3-4-1-5(8(12)13)7(11)6(2-4)9(14)15/h1-3,11H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,12,9,10,11,7,8,6,1,2,4,3,5/E:(1,2)(5,6)(8,9)(12,13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,12.1,13.1,14.1,15.1/rA:19OO1O1O1O1O1NNC3C3C3C3C3C3C3HHHH/rB:;;;;;s2s4;s3s5;s7;s8;s1s9s10;;s9s12;s10s12;s6s12;s13;s14;s15;s1;/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-5805.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=000104091.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000104091</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="19">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="19">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="19">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">1 1 2 3 4 5 6 7 8 9 9 10 10 12 12 12 13 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">11 19 7 8 7 8 15 9 10 11 13 11 14 13 14 15 16 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="19">1.3661 0.9697 1.2536 1.2536 1.2536 1.2536 1.234 1.4224 1.4224 1.3949 1.3949 1.3947 1.3949 1.3948 1.3949 1.4545 1.0875 1.0878 1.1032</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">11 2 2 4 3 3 5 7 7 11 8 8 11 1 1 9 13 13 14 9 9 12 10 10 12 6 6 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">1 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="28">19 4 9 9 5 10 10 11 13 13 11 14 14 9 10 10 14 15 15 12 16 16 12 17 17 12 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="28">110.3124 122.2314 118.8846 118.884 122.2246 118.8885 118.8869 120.8508 119.1455 120.0036 120.8583 119.1396 120.0021 120.0006 119.9996 119.9998 120.0075 119.998 119.9945 119.993 120.9248 119.0821 119.9939 121.3406 118.6655 123.0852 120.2007 116.714</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="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">19 19 2 2 4 4 3 3 5 5 7 7 13 13 7 7 11 11 8 8 14 14 8 8 11 11 14 14 15 15 13 13 15 15 13 13 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">1 1 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="38">11 11 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="38">9 10 11 13 11 13 11 14 11 14 1 10 1 10 12 16 12 16 1 9 1 9 12 17 12 17 9 16 9 16 10 17 10 17 6 18 6 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="38">-28.4603 151.535 -179.9649 -0.0074 0.0163 179.9738 -179.9646 -0.0071 0.0278 179.9853 -0.0429 179.9618 -180.0 0.0047 -179.9721 0.0307 -0.0142 179.9886 -0.0334 179.9619 -179.9905 0.0047 -179.9626 0.0296 -0.0047 179.9875 0.0142 -179.9885 179.9864 -0.0164 -0.0047 -179.9971 -179.9769 0.0307 -0.0171 -179.997 179.955 -0.0249</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </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">95</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">114</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">19</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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= 4851 NPrTT= 25978 LenC2= 4404 LenP2D= 15479.</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= 158 RedAO= T EigKep= 3.17D-04 NBF= 158</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158</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 12 out of a maximum of 95</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="51">0.01269 0.01363 0.01377 0.01769 0.01886 0.01921 0.01946 0.02081 0.02127 0.02156 0.02158 0.02177 0.02651 0.06589 0.09612 0.09767 0.14649 0.15988 0.15998 0.17376 0.20016 0.22048 0.22874 0.23585 0.23634 0.24691 0.25000 0.25003 0.26099 0.27115 0.32116 0.33337 0.34988 0.35096 0.37676 0.38465 0.39084 0.41548 0.43111 0.44491 0.46314 0.46612 0.48041 0.51592 0.58120 0.70230 0.74201 0.80797 0.81951 0.89126 0.94142</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.59319848D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00176282 0.00000599 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000684 0.00000414 0.00000414</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="85">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="85">2.55494 1.95768 2.40986 2.44790 2.50016 2.42281 2.37435 2.77708 2.82150 2.74332 2.65194 2.71307 2.65391 2.66503 2.67492 2.81494 2.06983 2.07070 2.11200 1.87379 2.13238 2.09489 2.05592 2.16827 2.03164 2.08328 2.08924 2.05400 2.13994 2.13513 2.03518 2.11287 2.13285 2.12641 2.02393 2.08298 2.10351 2.09670 2.08777 2.10254 2.09287 2.11888 2.05111 2.11319 2.15847 2.11845 2.00625 0.00143 3.14155 3.13916 -0.00079 -0.00192 3.14131 -3.13510 0.00810 0.00638 -3.13360 -0.00061 -3.14082 3.13926 -0.00095 3.13969 -0.00153 -0.00021 -3.14143 0.00468 -3.13829 -3.13859 0.00162 3.13884 -0.00211 -0.00116 3.14107 0.00074 -3.14123 -3.14059 0.00062 -0.00007 3.14086 3.14127 -0.00099 0.00295 3.13905 -3.13839 -0.00229</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="85">-0.00007 -0.00011 0.00020 0.00007 0.00014 0.00017 -0.00007 -0.00009 -0.00004 -0.00019 -0.00017 -0.00001 -0.00010 -0.00010 -0.00011 -0.00001 0.00000 0.00001 -0.00005 -0.00014 -0.00008 -0.00007 0.00015 -0.00016 -0.00001 0.00017 -0.00009 0.00001 0.00008 0.00011 -0.00012 0.00001 -0.00002 0.00008 -0.00006 0.00002 0.00001 -0.00003 -0.00002 0.00000 0.00002 -0.00003 -0.00002 0.00005 -0.00004 0.00004 0.00000 0.00000 0.00001 0.00005 0.00003 0.00002 0.00000 -0.00002 -0.00004 0.00008 0.00006 0.00000 -0.00001 0.00002 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00005 -0.00004 -0.00002 -0.00001 0.00003 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00020 0.00018 -0.00020 0.00019</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="85">-0.00004 -0.00083 0.00002 0.00003 -0.00099 -0.00038 -0.00014 0.00099 0.00056 -0.00045 -0.00021 0.00002 0.00010 0.00009 -0.00008 0.00001 -0.00012 -0.00009 -0.00010 0.00010 0.00017 -0.00030 0.00013 -0.00045 0.00006 0.00036 -0.00029 -0.00026 0.00055 0.00005 -0.00032 0.00027 -0.00003 0.00052 -0.00049 -0.00017 0.00001 0.00016 -0.00011 -0.00006 0.00017 -0.00004 -0.00028 0.00032 0.00013 -0.00017 0.00004 0.00122 0.00158 0.00009 -0.00057 -0.00019 -0.00085 -0.00080 -0.00079 -0.00041 -0.00040 -0.00091 -0.00125 -0.00021 -0.00055 0.00059 0.00140 -0.00010 0.00071 0.00034 0.00069 0.00033 0.00068 -0.00017 0.00024 -0.00017 0.00024 0.00064 -0.00017 0.00023 -0.00058 -0.00052 -0.00094 -0.00011 -0.00054 -0.00128 0.00212 -0.00170 0.00171</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="85">0.00032 0.00073 0.00040 0.00014 0.00121 0.00077 0.00013 -0.00121 -0.00072 0.00026 -0.00015 -0.00018 -0.00033 -0.00034 -0.00019 -0.00001 0.00018 0.00016 0.00001 0.00096 -0.00035 0.00006 0.00028 -0.00001 0.00017 -0.00016 0.00016 0.00027 -0.00043 -0.00019 0.00032 -0.00012 0.00081 -0.00115 0.00033 0.00032 0.00003 -0.00035 0.00002 0.00003 -0.00006 -0.00013 0.00021 -0.00008 -0.00041 0.00055 -0.00010 -0.00264 -0.00282 0.00191 0.00168 0.00259 0.00236 0.00199 0.00053 0.00301 0.00156 0.00067 0.00084 0.00092 0.00109 0.00048 -0.00105 0.00024 -0.00129 -0.00286 -0.00302 -0.00134 -0.00151 0.00207 0.00074 0.00064 -0.00070 -0.00118 0.00034 -0.00063 0.00090 0.00076 0.00214 0.00021 0.00159 -0.00535 0.00332 -0.00479 0.00387</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="85">0.00028 -0.00010 0.00041 0.00016 0.00021 0.00039 -0.00001 -0.00022 -0.00016 -0.00019 -0.00035 -0.00016 -0.00022 -0.00025 -0.00027 0.00000 0.00006 0.00006 -0.00009 0.00106 -0.00018 -0.00024 0.00041 -0.00045 0.00024 0.00021 -0.00013 0.00001 0.00012 -0.00014 -0.00001 0.00015 0.00078 -0.00063 -0.00016 0.00016 0.00004 -0.00020 -0.00009 -0.00002 0.00011 -0.00018 -0.00007 0.00024 -0.00029 0.00036 -0.00007 -0.00143 -0.00124 0.00200 0.00111 0.00240 0.00151 0.00119 -0.00026 0.00261 0.00116 -0.00023 -0.00041 0.00071 0.00053 0.00106 0.00035 0.00014 -0.00058 -0.00251 -0.00234 -0.00100 -0.00083 0.00190 0.00097 0.00047 -0.00045 -0.00054 0.00018 -0.00039 0.00032 0.00024 0.00120 0.00010 0.00105 -0.00664 0.00544 -0.00649 0.00558</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="85">2.55522 1.95757 2.41027 2.44806 2.50037 2.42320 2.37433 2.77686 2.82135 2.74313 2.65159 2.71291 2.65368 2.66477 2.67466 2.81494 2.06989 2.07076 2.11191 1.87485 2.13220 2.09465 2.05634 2.16782 2.03187 2.08349 2.08911 2.05402 2.14006 2.13499 2.03518 2.11301 2.13363 2.12578 2.02377 2.08314 2.10355 2.09650 2.08768 2.10252 2.09298 2.11871 2.05104 2.11344 2.15818 2.11881 2.00618 0.00001 3.14031 3.14116 0.00032 0.00048 -3.14037 -3.13391 0.00784 0.00899 -3.13244 -0.00084 -3.14122 3.13996 -0.00041 3.14075 -0.00118 -0.00007 3.14118 0.00217 -3.14063 -3.13960 0.00079 3.14073 -0.00113 -0.00070 3.14062 0.00021 -3.14105 -3.14099 0.00094 0.00017 -3.14113 3.14137 0.00006 -0.00369 -3.13870 3.13831 0.00330</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">0.000204 0.000082 0.007380 0.001763</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.002500 0.001667 0.010000 0.006667</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.544196e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="19">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">1 1 2 3 4 5 6 7 8 9 9 10 10 12 12 12 13 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">11 19 7 8 7 8 15 9 10 11 13 11 14 13 14 15 16 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="19">1.352 1.036 1.2752 1.2954 1.323 1.2821 1.2564 1.4696 1.4931 1.4517 1.4033 1.4357 1.4044 1.4103 1.4155 1.4896 1.0953 1.0958 1.1176</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">11 2 2 4 3 3 5 7 7 11 8 8 11 1 1 9 13 13 14 9 9 12 10 10 12 6 6 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">1 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="28">19 4 9 9 5 10 10 11 13 13 11 14 14 9 10 10 14 15 15 12 16 16 12 17 17 12 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="28">107.3605 122.1761 120.0282 117.7957 124.2326 116.4041 119.3633 119.7048 117.6857 122.6095 122.3341 116.6074 121.0584 122.2034 121.8341 115.9625 119.346 120.5222 120.1318 119.6206 120.4668 119.9126 121.403 117.52 121.0771 123.6712 121.3785 114.9496</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">19 19 2 2 4 4 3 3 5 5 7 7 13 13 7 7 11 11 8 8 14 14 8 8 11 11 14 14 15 15 13 13 15 15 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">1 1 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">11 11 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 11 11 11 11 14 14 14 14 13 13 13 13 14 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="37">9 10 11 13 11 13 11 14 11 14 1 10 1 10 12 16 12 16 1 9 1 9 12 17 12 17 9 16 9 16 10 17 10 17 6 18 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="37">0.082 179.9978 179.8606 -0.0454 -0.1101 -180.0161 -179.6282 0.4641 0.3657 -179.5419 -0.0351 -179.9555 179.8661 -0.0543 179.8908 -0.0874 -0.0122 180.0095 0.2683 -179.811 -179.8281 0.0926 179.8422 -0.1208 -0.0667 179.9702 0.0426 -179.9791 -179.9427 0.0357 -0.0039 -180.0422 179.9814 -0.0569 0.1689 -180.146 180.1838</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =   -0.0002</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="1.2203" y3="2.0293" z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.8396"
                                 y3="1.9784"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.2857"
                                 y3="-1.4663"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.9678"
                                 y3="3.1254"
                                 z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="3.2937" y3="0.7289" z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.7611"
                                 y3="-2.9411"
                                 z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.5873"
                                 y3="2.0356"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.6841"
                                 y3="-0.3665"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.8441"
                                 y3="0.8228"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.2617"
                                 y3="-0.3613"
                                 z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.5507"
                                 y3="0.8386"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.8168"
                                 y3="-1.5929"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.5279"
                                 y3="-0.3930"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.5780"
                                 y3="-1.5772"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.5297"
                                 y3="-2.8607"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.6150"
                                 y3="-0.4228"
                                 z3="-0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.1105"
                                 y3="-2.5257"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.9138"
                                 y3="-3.7760"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.6886"
                                 y3="2.7145"
                                 z3="-0.4337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 4 N 2 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.08469999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H4N2O6/c10-3-4-1-5(8(12)13)7(11)6(2-4)9(14)15/h1-3,11H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,12,9,10,11,7,8,6,1,2,4,3,5/E:(1,2)(5,6)(8,9)(12,13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,12.1,13.1,14.1,15.1/rA:19OO1O1O1O1O1NNC3C3C3C3C3C3C3HHHH/rB:;;;;;s2s4;s3s5;s7;s8;s1s9s10;;s9s12;s10s12;s6s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6905916 0.5734428 0.3133669</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </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="158">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="158">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="158">1.13227 0.85939 0.95464 0.88219 1.25774 1.01161 1.20494 0.38651 0.19417 0.43875 1.13270 0.85883 0.99030 0.92524 0.89401 1.38136 1.03489 0.16506 0.42864 0.34740 1.13267 0.85888 0.98564 0.92035 1.26078 1.01070 1.04989 0.37897 0.23207 0.36350 1.13262 0.85893 0.97887 0.93264 1.25106 1.02374 1.06414 0.36211 0.24213 0.37480 1.13272 0.85879 0.99256 0.92264 1.27473 1.01688 1.01544 0.36558 0.21534 0.34693 1.13253 0.85914 0.98002 0.85795 1.08461 1.35954 0.92548 0.19199 0.44586 0.33494 1.15950 0.83052 0.89518 0.58496 0.98374 1.00208 0.99060 0.07080 0.14712 0.30189 1.15950 0.83052 0.89566 0.58567 1.01517 0.96853 0.99384 0.17853 0.04946 0.30528 1.17416 0.81393 0.76079 0.29549 0.91048 0.85604 0.89451 -0.17471 -0.07693 0.23778 1.17419 0.81391 0.76403 0.30031 0.81434 0.95351 0.88220 -0.05967 -0.19790 0.22010 1.17436 0.81382 0.77983 0.29529 0.92533 0.85539 0.79062 0.13061 0.02343 0.17165 1.17427 0.81391 0.75956 0.38265 0.92932 0.92879 0.80055 -0.37842 -0.20932 0.23339 1.17437 0.81386 0.75976 0.61421 1.00378 0.91889 0.69417 0.19215 0.22022 0.15959 1.17438 0.81387 0.75926 0.60141 0.95239 0.96193 0.70305 0.16663 0.23258 0.18539 1.17454 0.81390 0.79541 0.47589 0.88712 0.97065 0.67269 0.10960 0.15830 0.16109 0.50094 0.15984 0.50567 0.18292 0.51704 0.28913 0.47007 0.14437</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.6623 -1.5898 -0.7961</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.8973</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-115.9497 -89.6232 -80.3130</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.0851 -0.6413 -2.4680</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-20.6544 5.6721 14.9823 -2.0851 -0.6413 -2.4680</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-20.6631 -20.2134 0.5548 35.3042 19.6620 -0.0042 1.7109 5.1523 -6.6169 -2.0328</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2409.5062 -1773.5499 -72.8104 -30.4524 0.7314 -14.9804 -17.3870 0.2094 1.0918 -811.1201 -327.3948 -291.0307 -0.7912 -5.5851 -2.7552</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.251456"
                                 y3="2.085785"
                                 z3="-0.073993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.925734"
                                 y3="2.007363"
                                 z3="-0.0499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.284072"
                                 y3="-1.630146"
                                 z3="-0.018885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.000345"
                                 y3="3.217966"
                                 z3="-0.079817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.47074"
                                 y3="0.640289"
                                 z3="-0.043539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.797331"
                                 y3="-3.015952"
                                 z3="0.037695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.651887"
                                 y3="2.066741"
                                 z3="-0.055855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.777356"
                                 y3="-0.438047"
                                 z3="-0.030165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.857944"
                                 y3="0.830249"
                                 z3="-0.036483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.286877"
                                 y3="-0.350075"
                                 z3="-0.027147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.591746"
                                 y3="0.905967"
                                 z3="-0.046477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.829992"
                                 y3="-1.601212"
                                 z3="0.00617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.551383"
                                 y3="-0.389529"
                                 z3="-0.010732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.585059"
                                 y3="-1.566271"
                                 z3="-0.002237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.545591"
                                 y3="-2.907406"
                                 z3="0.032295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.646551"
                                 y3="-0.405732"
                                 z3="-0.004065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.173764"
                                 y3="-2.490368"
                                 z3="0.011131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.883361"
                                 y3="-3.807655"
                                 z3="0.041602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.539247"
                                 y3="2.838032"
                                 z3="-0.083499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 4 N 2 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.08469999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H4N2O6/c10-3-4-1-5(8(12)13)7(11)6(2-4)9(14)15/h1-3,11H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,12,9,10,11,7,8,6,1,2,4,3,5/E:(1,2)(5,6)(8,9)(12,13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,12.1,13.1,14.1,15.1/rA:19OO1O1O1O1O1NNC3C3C3C3C3C3C3HHHH/rB:;;;;;s2s4;s3s5;s7;s8;s1s9s10;;s9s12;s10s12;s6s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="190">0.000000 4.177996 0.000000 4.235883 7.196814 0.000000 2.520412 2.274550 6.470250 0.000000 2.648699 6.540934 2.278228 5.161040 0.000000 6.514052 5.025720 6.237558 6.488813 7.256956 0.000000 2.903463 1.275244 6.167012 1.323027 5.317540 5.211004 0.000000 2.949579 6.205293 1.295372 5.257368 1.282095 6.142257 5.088499 0.000000 2.455066 2.379398 4.817692 2.392352 4.332856 4.308130 1.469569 3.850197 0.000000 2.436568 4.827435 2.372222 4.238523 2.397988 4.877690 3.805018 1.493075 2.448165 0.000000 1.352015 3.685885 3.698818 2.807348 2.891228 5.184050 2.526138 2.565840 1.451700 1.435697 0.000000 4.234713 4.173379 4.114242 4.822954 4.850061 2.423408 3.759419 3.790413 2.431995 2.459184 2.882717 0.000000 3.739932 2.763235 4.992076 3.649991 5.126726 2.907375 2.458739 4.329054 1.403346 2.838582 2.504514 1.410272 0.000000 3.713050 5.009871 2.699820 5.040679 3.632872 3.680181 4.266799 2.465731 2.797631 1.404386 2.472643 1.415507 2.439094 0.000000 5.724223 5.105537 4.995964 6.150613 6.144547 1.256449 4.976063 4.978905 3.801007 3.816589 4.372211 1.489600 2.518251 2.517837 0.000000 4.626771 2.429624 6.055716 3.980819 6.206204 2.614905 2.665551 5.424066 2.174354 3.933890 3.494126 2.174664 1.095308 3.433680 2.733461 0.000000 4.577604 6.085984 2.279097 6.109018 3.883310 4.005813 5.362465 2.604847 3.893148 2.143621 3.446325 2.192182 3.440993 1.095768 2.751229 4.352097 0.000000 6.269245 6.163935 4.702414 7.027644 6.224921 2.071253 5.925256 4.975967 4.638631 4.082832 4.939831 2.207373 3.483185 2.679922 1.117624 3.831971 2.442936 0.000000 1.035957 3.563318 5.244316 1.585783 3.664058 6.739182 2.323086 3.967955 2.446538 3.275081 1.933132 4.646476 3.846190 4.405290 6.113102 4.547266 5.366881 6.797398 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6601692 0.5435436 0.2981043</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= 152 152 152 152 152 MxSgAt= 19 MxSgA2= 19.</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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= 4851 NPrTT= 25978 LenC2= 4379 LenP2D= 15319.</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= 158 RedAO= T EigKep= 3.49D-04 NBF= 158</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158</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= 152 152 152 152 152 MxSgAt= 19 MxSgA2= 19.</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">-828.303793909295</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.356049070975</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052255161680</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-826.332879596977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.023169473998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.460044796177</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.127165199200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.620415994926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.160371198749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.583229059271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.037186935655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.737480461429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.154251402158</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.772304382977</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034823921548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.793456688715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.021152305737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.807282476375</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013825787660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.808907054701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001624578325</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.809028533282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000121478581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.809037765672</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009232391</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.809019874117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000017891555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.809011204346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000008669771</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.809020735000</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009530655</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.809021248533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000513533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.809021378773</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000130240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.809021415611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000036837</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.809021428842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000013231</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.809021432571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.809021432700</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">-828.809021432723</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.809021432732</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000009</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">-828.809021433</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">24</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.267792469953e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.901360555315e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.266460571261e+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=81000777.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       95376 IEndB=       95376 NGot=   939524096 MDV=   860533080</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   860533080 LenY=   860507675</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=  12561 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.60549795e-01 -6.25484206e-01 -3.13195249e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="19">8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.029327622 -0.024555937 0.001097516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.042967183 -0.005836886 0.001958632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016770107 -0.053680783 -0.000498235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.027065008 0.057498744 -0.005393854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025201058 0.038309141 0.000355684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036090096 -0.003843478 -0.000047653</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016172545 -0.017967814 -0.000320383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006585447 0.008451679 0.000040493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012769303 -0.032796846 -0.001900717</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017085814 -0.018919349 0.004646771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019670783 0.039287806 -0.002327579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003662449 0.005853797 0.000153566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010666425 0.005281440 -0.000362714</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004931546 -0.005870141 0.000761382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011995394 -0.011170537 -0.000000775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005205339 0.000853078 0.000220239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007705813 -0.001377511 -0.000202526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008259004 -0.006158675 0.000013975</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020217525 0.026642272 0.001806178</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.057498744</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018910187</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-828.842039681746</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.842120012266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080330520</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.842057023980</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000062988286</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.842122149222</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065125241</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.842128176832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006027611</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.842128417423</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000240590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.842128494054</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000076632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.842128497521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003467</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.842128497454</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000067</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.842128497904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000450</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.842128497939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.842128497928</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000012</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-828.842128498</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.254894491766e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.853156121290e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.243212348037e+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=81000777.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       95376 IEndB=       95376 NGot=   939524096 MDV=   860533080</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   860533080 LenY=   860507675</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=  12561 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="158">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="158">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="158">-18.856901 -18.856213 -18.852498 -18.826310 -18.823028 -18.803149 -14.266633 -14.240486 -10.070413 -10.033562 -10.026462 -10.024120 -9.992681 -9.992105 -9.983003 -1.164701 -1.137399 -1.051917 -1.005188 -0.994469 -0.980770 -0.874320 -0.815225 -0.780617 -0.707516 -0.690668 -0.653033 -0.607204 -0.564515 -0.550768 -0.536628 -0.525396 -0.522955 -0.500129 -0.497732 -0.489136 -0.475234 -0.455710 -0.437907 -0.432849 -0.411199 -0.401257 -0.395167 -0.376704 -0.354831 -0.322116 -0.315990 -0.311752 -0.297113 -0.290920 -0.279366 -0.277120 -0.258102 -0.246788 -0.191256 -0.163308 -0.145310 -0.088650 -0.052390 -0.013966 0.018727 0.044587 0.057032 0.075421 0.087323 0.095169 0.106960 0.117392 0.141673 0.147610 0.157737 0.170365 0.194733 0.198864 0.199512 0.220553 0.237241 0.238291 0.246631 0.261959 0.268590 0.274341 0.301289 0.314558 0.316505 0.324700 0.334909 0.344025 0.351282 0.361538 0.368194 0.406538 0.416021 0.445112 0.452228 0.460879 0.476095 0.479858 0.488352 0.503220 0.518113 0.519549 0.541966 0.563009 0.577728 0.592042 0.616723 0.623399 0.635974 0.655651 0.671130 0.679532 0.684065 0.688329 0.712357 0.720401 0.742799 0.756973 0.761089 0.808368 0.815812 0.868160 0.887603 0.911483 0.940646 0.967048 0.984199 1.016695 1.030422 1.044831 1.059146 1.117025 1.138690 1.246944 1.300872 1.349203 1.370542 1.498962 1.544819 1.631548 1.657914 1.740431 1.751721 22.163565 22.452537 22.512829 22.516240 22.586741 22.624580 22.703818 31.280941 31.323203 41.393671 41.426248 41.471783 41.485111 41.506079 41.536243</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="158">29.116243 29.116619 29.114748 29.116265 29.116687 29.117255 22.046879 22.047042 15.955973 15.953593 15.955436 15.954024 15.952797 15.953027 15.952870 2.483215 2.496300 2.546078 2.836776 2.667839 2.818535 1.683313 1.913069 1.864592 2.021960 1.948475 1.818064 2.107030 1.994746 1.944835 1.974325 1.899664 1.672308 2.134597 1.679019 2.422495 1.860163 2.179901 1.806521 1.476908 1.619808 1.496112 2.233334 2.231856 1.758148 2.366339 1.517848 2.448571 2.622789 2.470285 2.441371 1.875004 2.652046 2.291032 2.447769 2.538849 1.972142 2.042287 2.062080 2.958419 3.095369 2.021690 2.911409 1.642354 1.980525 1.813017 2.523563 2.017862 2.714386 2.489924 2.723006 1.837240 1.819321 1.281343 2.291374 2.287567 1.362709 2.253337 1.326217 2.256325 1.390763 1.784994 2.137989 1.454467 2.393326 1.755414 1.533947 2.601066 2.430191 2.263461 1.635881 2.422855 2.323315 2.547849 1.533680 2.008733 2.010018 2.632531 2.305708 2.460683 2.121640 2.883806 2.508705 2.956032 2.207220 2.259286 2.616423 2.577704 2.404688 2.593001 2.325464 2.324858 2.508255 2.559032 2.643514 2.311613 2.419765 2.405205 2.346438 2.550372 2.519249 2.501928 2.546657 2.850506 2.768183 2.934997 2.827158 2.927131 2.885997 2.930143 3.089041 2.863689 2.691395 2.721662 3.623940 3.247675 4.051586 4.892469 4.897503 5.067373 5.216756 5.373580 5.222423 57.414286 57.409647 57.401842 57.409626 57.389120 57.400109 57.385043 80.066465 80.066495 105.851617 105.851129 105.844055 105.844727 105.839705 105.837963</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">8.254894491766D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1464.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-29T00:53:19.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </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="158">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="158">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="158">1.13235 0.85930 0.95791 0.89856 1.22267 1.00526 1.21669 0.36589 0.18093 0.46662 1.13278 0.85876 0.99701 0.93312 0.87794 1.37168 1.03123 0.16868 0.42690 0.34719 1.13277 0.85881 0.99169 0.93179 1.29266 0.94275 1.04902 0.41001 0.21875 0.37483 1.13273 0.85889 0.98249 0.95094 1.20790 0.99390 1.09517 0.35086 0.26404 0.40931 1.13280 0.85874 0.99833 0.92878 1.23920 1.02013 1.01579 0.35797 0.24172 0.35236 1.13258 0.85909 0.98262 0.86619 1.06960 1.35298 0.92732 0.20189 0.44928 0.34127 1.15965 0.83048 0.89213 0.65233 0.96168 0.97737 0.97024 0.06004 0.15692 0.30765 1.15966 0.83048 0.89408 0.64389 0.98961 0.94806 0.97179 0.18132 0.04880 0.31017 1.17428 0.81400 0.75776 0.35655 0.87726 0.83261 0.89368 -0.18959 -0.09955 0.25281 1.17432 0.81396 0.75953 0.37902 0.78270 0.93289 0.87278 -0.07080 -0.21319 0.23370 1.17444 0.81389 0.77801 0.33298 0.90301 0.85318 0.77356 0.13128 0.01772 0.16907 1.17433 0.81396 0.75551 0.43124 0.91362 0.91422 0.79655 -0.34327 -0.18702 0.23489 1.17439 0.81389 0.75902 0.62539 0.99478 0.91139 0.69800 0.17181 0.21186 0.16859 1.17441 0.81388 0.75878 0.62080 0.94601 0.95617 0.69796 0.14889 0.21157 0.19210 1.17461 0.81394 0.79437 0.49627 0.87836 0.95247 0.66141 0.10030 0.15639 0.16788 0.49743 0.17172 0.50044 0.19283 0.50992 0.30131 0.43927 0.17976</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O O O O O N N C C C C C C C H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="19">-0.306172 -0.145293 -0.203077 -0.246231 -0.145827 -0.182808 0.031512 0.022139 0.330183 0.335099 0.052854 0.495978 -0.529126 -0.520560 -0.195992 0.330851 0.306730 0.188762 0.380977</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.22287375e-01 -4.56577184e-01 1.05780881e-02</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">-0.8192 -1.1605 0.0269</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.4208</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-115.6010 -90.5652 -81.7245</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.7621 0.2008 0.1661</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-19.6374 5.3984 14.2390 -2.7621 0.2008 0.1661</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-23.9611 -14.5428 6.3161 35.8976 22.8656 2.8197 0.9693 4.5153 2.7021 -0.7042</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-2513.0289 -1871.7464 -75.1273 -20.6964 7.0868 -3.3552 16.9080 4.0275 14.6778 -856.0604 -345.8462 -310.1108 8.1393 1.5486 1.6911</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">-828.8421285</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.416E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.364E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-14.5999455,4.0135621,10.5863833,-2.0535638,0.1493231,0.1235211</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C7H4N2O6)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.3222874 -0.4565772 0.0105781</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="1.25145645"
                        y3="2.08578489"
                        z3="-0.07399333">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000045726 0.000065671 0.000033343</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000202949 -0.000008417 0.000041486</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000087197 -0.000034567 0.000029352</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000016781 0.000166688 -0.000010748</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000207995 0.000076447 0.000061502</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000075245 0.000037019 0.000205144</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000354225 -0.000178735 -0.000019611</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000331467 -0.000046059 -0.000196325</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000018075 -0.000220392 -0.000078179</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000075867 -0.000033345 0.000120838</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000157150 0.000126852 -0.000031550</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000052688 0.000160523 0.000137734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000094514 0.000053102 0.000013082</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000045176 -0.000003166 0.000062082</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000023924 -0.000105684 -0.000555683</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000106 0.000009365 -0.000012142</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000035466 0.000013109 -0.000005885</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000009707 0.000048835 0.000193004</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000019596 -0.000127246 0.000012555</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.92573433"
                        y3="2.0073634"
                        z3="-0.04989957"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.28407244"
                        y3="-1.63014567"
                        z3="-0.01888464"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.0003451"
                        y3="3.21796599"
                        z3="-0.07981711"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.4707399"
                        y3="0.64028853"
                        z3="-0.04353922"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.79733077"
                        y3="-3.01595197"
                        z3="0.0376952"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.65188742"
                        y3="2.06674078"
                        z3="-0.05585538"/>
                  <atom elementType="N"
                        id="a8"
                        x3="2.77735567"
                        y3="-0.43804726"
                        z3="-0.03016516"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.85794414"
                        y3="0.8302491"
                        z3="-0.03648279"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.28687744"
                        y3="-0.35007516"
                        z3="-0.02714705"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.59174567"
                        y3="0.90596737"
                        z3="-0.04647688"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.82999185"
                        y3="-1.60121163"
                        z3="0.0061697"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.55138316"
                        y3="-0.38952904"
                        z3="-0.01073154"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.58505928"
                        y3="-1.56627065"
                        z3="-0.00223705"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.54559051"
                        y3="-2.907406"
                        z3="0.03229507"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.64655088"
                        y3="-0.40573207"
                        z3="-0.00406521"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.17376439"
                        y3="-2.49036788"
                        z3="0.01113149"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.88336057"
                        y3="-3.80765467"
                        z3="0.04160204"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.53924748"
                        y3="2.83803193"
                        z3="-0.08349856"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">208.08469999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H4N2O6/c10-3-4-1-5(8(12)13)7(11)6(2-4)9(14)15/h1-3,11H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,12,9,10,11,7,8,6,1,2,4,3,5/E:(1,2)(5,6)(8,9)(12,13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,12.1,13.1,14.1,15.1/rA:19OO1O1O1O1O1NNC3C3C3C3C3C3C3HHHH/rB:;;;;;s2s4;s3s5;s7;s8;s1s9s10;;s9s12;s10s12;s6s12;s13;s14;s15;s1;/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-KIMIK2019</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000104091</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">51</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C7H4N2O6)]</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">#pfreq=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="1.25146"
                        y3="2.08579"
                        z3="-0.07399"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.92573"
                        y3="2.00736"
                        z3="-0.0499"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.28407"
                        y3="-1.63015"
                        z3="-0.01889"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-1.00035"
                        y3="3.21797"
                        z3="-0.07982"/>
                  <atom elementType="O"
                        id="a5"
                        x3="3.47074"
                        y3="0.64029"
                        z3="-0.04354"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-2.79733"
                        y3="-3.01595"
                        z3="0.0377"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-1.65189"
                        y3="2.06674"
                        z3="-0.05586"/>
                  <atom elementType="N"
                        id="a8"
                        x3="2.77736"
                        y3="-0.43805"
                        z3="-0.03017"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.85794"
                        y3="0.83025"
                        z3="-0.03648"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.28688"
                        y3="-0.35008"
                        z3="-0.02715"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.59175"
                        y3="0.90597"
                        z3="-0.04648"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.82999"
                        y3="-1.60121"
                        z3="0.00617"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.55138"
                        y3="-0.38953"
                        z3="-0.01073"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.58506"
                        y3="-1.56627"
                        z3="-0.00224"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.54559"
                        y3="-2.90741"
                        z3="0.0323"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.64655"
                        y3="-0.40573"
                        z3="-0.00407"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.17376"
                        y3="-2.49037"
                        z3="0.01113"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.88336"
                        y3="-3.80766"
                        z3="0.0416"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.53925"
                        y3="2.83803"
                        z3="-0.0835"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
               </bondArray>
               <formula concise="C 7 H 4 N 2 O 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">208.08469999999988</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/C7H4N2O6/c10-3-4-1-5(8(12)13)7(11)6(2-4)9(14)15/h1-3,11H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,12,9,10,11,7,8,6,1,2,4,3,5/E:(1,2)(5,6)(8,9)(12,13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,12.1,13.1,14.1,15.1/rA:19OO1O1O1O1O1NNC3C3C3C3C3C3C3HHHH/rB:;;;;;s2s4;s3s5;s7;s8;s1s9s10;;s9s12;s10s12;s6s12;s13;s14;s15;s1;/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-6424.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=000104091-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000104091</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="19">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="19">0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="19">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">0.000554 0.000142 0.018342 0.003648</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.101064e-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">955.6121939916</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">158</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">376</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">158</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">54</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">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">19</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">19</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="1.251456"
                                 y3="2.085785"
                                 z3="-0.073993">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.925734"
                                 y3="2.007363"
                                 z3="-0.0499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.284072"
                                 y3="-1.630146"
                                 z3="-0.018885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.000345"
                                 y3="3.217966"
                                 z3="-0.079817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.47074"
                                 y3="0.640289"
                                 z3="-0.043539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-2.797331"
                                 y3="-3.015952"
                                 z3="0.037695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-1.651887"
                                 y3="2.066741"
                                 z3="-0.055855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="2.777356"
                                 y3="-0.438047"
                                 z3="-0.030165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.857944"
                                 y3="0.830249"
                                 z3="-0.036483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.286877"
                                 y3="-0.350075"
                                 z3="-0.027147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.591746"
                                 y3="0.905967"
                                 z3="-0.046477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.829992"
                                 y3="-1.601212"
                                 z3="0.00617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.551383"
                                 y3="-0.389529"
                                 z3="-0.010732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.585059"
                                 y3="-1.566271"
                                 z3="-0.002237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.545591"
                                 y3="-2.907406"
                                 z3="0.032295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.646551"
                                 y3="-0.405732"
                                 z3="-0.004065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.173764"
                                 y3="-2.490368"
                                 z3="0.011131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.883361"
                                 y3="-3.807655"
                                 z3="0.041602">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.539247"
                                 y3="2.838032"
                                 z3="-0.083499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 4 N 2 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.08469999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H4N2O6/c10-3-4-1-5(8(12)13)7(11)6(2-4)9(14)15/h1-3,11H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,12,9,10,11,7,8,6,1,2,4,3,5/E:(1,2)(5,6)(8,9)(12,13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,12.1,13.1,14.1,15.1/rA:19OO1O1O1O1O1NNC3C3C3C3C3C3C3HHHH/rB:;;;;;s2s4;s3s5;s7;s8;s1s9s10;;s9s12;s10s12;s6s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="190">0.000000 4.177996 0.000000 4.235883 7.196813 0.000000 2.520412 2.274550 6.470250 0.000000 2.648699 6.540934 2.278229 5.161040 0.000000 6.514052 5.025719 6.237557 6.488814 7.256956 0.000000 2.903462 1.275244 6.167012 1.323027 5.317539 5.211004 0.000000 2.949580 6.205293 1.295372 5.257368 1.282095 6.142258 5.088498 0.000000 2.455065 2.379398 4.817691 2.392352 4.332856 4.308130 1.469569 3.850197 0.000000 2.436568 4.827434 2.372222 4.238523 2.397988 4.877690 3.805017 1.493076 2.448164 0.000000 1.352015 3.685885 3.698817 2.807348 2.891228 5.184050 2.526138 2.565839 1.451700 1.435696 0.000000 4.234714 4.173379 4.114242 4.822955 4.850061 2.423408 3.759420 3.790413 2.431996 2.459184 2.882717 0.000000 3.739932 2.763235 4.992076 3.649991 5.126726 2.907375 2.458739 4.329055 1.403346 2.838582 2.504514 1.410272 0.000000 3.713051 5.009870 2.699820 5.040679 3.632873 3.680181 4.266800 2.465732 2.797631 1.404387 2.472643 1.415507 2.439094 0.000000 5.724223 5.105537 4.995964 6.150613 6.144548 1.256449 4.976063 4.978906 3.801007 3.816589 4.372211 1.489600 2.518251 2.517837 0.000000 4.626771 2.429624 6.055716 3.980819 6.206204 2.614905 2.665551 5.424066 2.174354 3.933889 3.494127 2.174664 1.095308 3.433680 2.733461 0.000000 4.577604 6.085983 2.279097 6.109018 3.883311 4.005813 5.362465 2.604848 3.893148 2.143622 3.446325 2.192182 3.440992 1.095768 2.751229 4.352097 0.000000 6.269246 6.163935 4.702414 7.027644 6.224922 2.071253 5.925256 4.975968 4.638631 4.082832 4.939831 2.207373 3.483185 2.679922 1.117624 3.831971 2.442936 0.000000 1.035957 3.563318 5.244316 1.585783 3.664058 6.739182 2.323085 3.967955 2.446538 3.275081 1.933133 4.646476 3.846190 4.405291 6.113102 4.547266 5.366881 6.797398 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C7H4N2O6</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="-0.943674"
                                 y3="-2.199718"
                                 z3="-0.005091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.185534"
                                 y3="-1.563109"
                                 z3="-0.000297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-3.454926"
                                 y3="1.211487"
                                 z3="-0.006609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.43931"
                                 y3="-3.0206"
                                 z3="-0.000665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.336291"
                                 y3="-1.063595"
                                 z3="0.009461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="2.386581"
                                 y3="3.398697"
                                 z3="-0.000488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="1.931065"
                                 y3="-1.792359"
                                 z3="0.000257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-2.793341"
                                 y3="0.097827"
                                 z3="0.000899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.978913"
                                 y3="-0.672967"
                                 z3="0.00129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.304485"
                                 y3="0.209983"
                                 z3="-0.000929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.447641"
                                 y3="-0.941989"
                                 z3="-0.001153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.626084"
                                 y3="1.733299"
                                 z3="0.001305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.503023"
                                 y3="0.628834"
                                 z3="0.002616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.771593"
                                 y3="1.50934"
                                 z3="-0.000417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.160598"
                                 y3="3.123695"
                                 z3="0.00139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.586194"
                                 y3="0.791427"
                                 z3="0.0043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.47858"
                                 y3="2.346524"
                                 z3="-0.000774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.383928"
                                 y3="3.927345"
                                 z3="-0.002293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-0.13727"
                                 y3="-2.850041"
                                 z3="-0.004424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a17" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                        </bondArray>
                        <formula concise="C 7 H 4 N 2 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">208.08469999999988</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C7H4N2O6/c10-3-4-1-5(8(12)13)7(11)6(2-4)9(14)15/h1-3,11H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,12,9,10,11,7,8,6,1,2,4,3,5/E:(1,2)(5,6)(8,9)(12,13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,12.1,13.1,14.1,15.1/rA:19OO1O1O1O1O1NNC3C3C3C3C3C3C3HHHH/rB:;;;;;s2s4;s3s5;s7;s8;s1s9s10;;s9s12;s10s12;s6s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6601692 0.5435437 0.2981043</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= 4851 NPrTT= 25978 LenC2= 4379 LenP2D= 15319.</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= 158 RedAO= T EigKep= 3.49D-04 NBF= 158</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158</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= 152 152 152 152 152 MxSgAt= 19 MxSgA2= 19.</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">-828.298672538682</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.353712618601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055040079920</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-826.335258774887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.018453843715</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.425252662382</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.089993887495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.715515073260</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.290262410878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.383472275356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.332042797904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.743073375512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.359601100156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.749179854747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006106479235</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.826673167029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.077493312281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.835855982463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009182815434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.841452800831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005596818369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.842027327641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000574526809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.842043812517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016484876</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.842047607223</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003794707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.842123439693</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000075832470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.842122300731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001138962</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.842123590983</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001290251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.842123573861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000017122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.842123607307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033446</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.842123611874</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.842123612767</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.842123612777</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-828.842123612771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-828.842123613</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.254893569744e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.853155889071e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.243212214492e+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=81001033.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       95632 IEndB=       95632 NGot=   939524096 MDV=   860532824</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   860532824 LenY=   860507419</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=  12561 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=    19.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     20 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=1111111111111111111</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= 939523744 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=80911339.</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= 12561 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 0 Test12= 9.36D-15 1.67D-09 XBig12= 7.04D+02 1.64D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 57 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 1 Test12= 9.36D-15 1.67D-09 XBig12= 9.88D+02 1.14D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 2 Test12= 9.36D-15 1.67D-09 XBig12= 1.72D+00 1.50D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">57 vectors produced by pass 3 Test12= 9.36D-15 1.67D-09 XBig12= 3.74D-03 8.47D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">55 vectors produced by pass 4 Test12= 9.36D-15 1.67D-09 XBig12= 8.32D-07 1.20D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">24 vectors produced by pass 5 Test12= 9.36D-15 1.67D-09 XBig12= 8.08D-11 1.28D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.36D-15 1.67D-09 XBig12= 2.52D-14 2.06D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 309 with 60 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 124.79 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">165.272 3.232 167.388 0.031 -0.070 41.705</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">414.386 43.520 460.668 0.140 -0.586 60.850</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">PT789.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-29T00:56:54.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="54">-18.85690 -18.85622 -18.85251 -18.82632 -18.82303 -18.80315 -14.26663 -14.24049 -10.07042 -10.03356 -10.02646 -10.02412 -9.99268 -9.99210 -9.98300 -1.16470 -1.13740 -1.05192 -1.00519 -0.99447 -0.98077 -0.87432 -0.81522 -0.78061 -0.70752 -0.69067 -0.65303 -0.60721 -0.56452 -0.55077 -0.53663 -0.52540 -0.52296 -0.50013 -0.49774 -0.48914 -0.47523 -0.45571 -0.43791 -0.43285 -0.41120 -0.40126 -0.39517 -0.37671 -0.35483 -0.32212 -0.31599 -0.31175 -0.29712 -0.29092 -0.27937 -0.27712 -0.25811 -0.24679</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="104">-0.19126 -0.16331 -0.14531 -0.08865 -0.05239 -0.01398 0.01872 0.04459 0.05702 0.07542 0.08733 0.09517 0.10696 0.11737 0.14167 0.14760 0.15772 0.17036 0.19472 0.19880 0.19946 0.22052 0.23720 0.23832 0.24663 0.26196 0.26860 0.27435 0.30130 0.31453 0.31648 0.32475 0.33487 0.34406 0.35129 0.36152 0.36817 0.40653 0.41601 0.44510 0.45227 0.46087 0.47609 0.47985 0.48833 0.50320 0.51811 0.51954 0.54194 0.56300 0.57771 0.59207 0.61671 0.62340 0.63598 0.65565 0.67112 0.67953 0.68409 0.68832 0.71234 0.72040 0.74279 0.75695 0.76110 0.80835 0.81580 0.86813 0.88755 0.91144 0.94064 0.96703 0.98416 1.01667 1.03035 1.04477 1.05911 1.11698 1.13866 1.24692 1.30085 1.34920 1.37057 1.49898 1.54482 1.63158 1.65789 1.74042 1.75170 22.16357 22.45255 22.51283 22.51624 22.58674 22.62458 22.70382 31.28094 31.32320 41.39367 41.42624 41.47178 41.48511 41.50608 41.53624</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="19">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="19">O O O O O O N N C C C C C C C H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="19">-0.306118 -0.145311 -0.203052 -0.246243 -0.145769 -0.182832 0.031534 0.022070 0.330318 0.335067 0.052439 0.496227 -0.529066 -0.520483 -0.196024 0.330796 0.306697 0.188753 0.380995</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O O O O O O N N C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">0.074877 -0.145311 -0.203052 -0.246243 -0.145769 -0.182832 0.031534 0.022070 0.330318 0.335067 0.052439 0.496227 -0.198270 -0.213786 -0.007271</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.58409929e-01 4.95679842e-01 1.12316552e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.65272223e+02 3.23165983e+00 1.67388124e+02 3.09781309e-02 -6.98928909e-02 4.17050844e+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">-37.4611 -7.3548 -5.9915 -0.0006 -0.0005 -0.0001 5.4139 57.2922 92.3858</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="51">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="51">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="51">-37.4607 57.2898 92.3854 112.2768 140.0019 168.2660 187.5501 225.9344 305.5952 331.9890 348.5508 362.9821 381.0006 424.7830 449.7033 455.6803 559.7664 595.1076 659.5895 666.8657 691.4822 704.2254 743.9684 748.4623 792.9134 854.6575 903.6848 932.7348 948.5699 985.7176 1010.9493 1077.4356 1126.3557 1164.7136 1180.6932 1220.7397 1280.7842 1306.1719 1352.6725 1375.6722 1389.2190 1420.8693 1446.0026 1494.3939 1575.6138 1604.0457 1634.6664 2798.7404 2902.9342 3153.6952 3163.8898</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="51">15.1633 12.4865 9.9638 11.1799 10.5317 3.7635 13.7788 4.1055 10.1450 13.0674 4.8359 11.8092 6.8872 7.2854 5.1806 13.9259 3.7197 7.0154 7.3182 7.9330 9.7561 9.8544 6.9355 10.8455 5.5705 10.3954 1.0644 1.4773 6.6533 1.3635 1.8045 2.0930 5.5867 2.0729 6.5078 3.9296 2.8914 2.6751 3.1889 7.6802 1.6745 4.5472 3.8927 4.3885 4.2276 7.6040 7.5260 1.0678 1.0866 1.0916 1.0924</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="51">0.0125 0.0241 0.0501 0.0830 0.1216 0.0628 0.2856 0.1235 0.5582 0.8486 0.3461 0.9167 0.5890 0.7745 0.6173 1.7037 0.6867 1.4638 1.8759 2.0786 2.7485 2.8794 2.2617 3.5796 2.0635 4.4738 0.5122 0.7572 3.5272 0.7806 1.0866 1.4315 4.1760 1.6568 5.3451 3.4502 2.7945 2.6890 3.4377 8.5636 1.9040 5.4088 4.7956 5.7742 6.1837 11.5272 11.8488 4.9280 5.3951 6.3969 6.4429</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="51">0.0084 0.3741 13.3176 2.7253 5.9395 0.3466 3.6717 3.5264 4.5226 1.7167 3.8151 2.9150 14.2066 3.3113 0.0022 0.0586 16.8521 11.7338 0.1553 24.8260 50.4847 0.0075 15.9095 4.1924 2.2550 44.1564 131.8141 16.5774 17.8105 0.2819 24.6419 50.3074 305.8517 20.3454 261.4444 37.2233 132.3685 81.0431 108.6000 38.3365 35.8927 27.4403 163.7746 11.1638 68.6074 333.6751 78.4826 336.7505 81.1305 7.4709 15.3297</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="19">8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="2907">0.00 0.00 0.16 0.00 0.00 -0.02 0.00 0.01 0.62 0.00 0.00 0.14 0.00 0.00 -0.71 0.00 0.00 -0.09 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 -0.08 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 0.00 -0.09 0.00 0.00 0.20 0.00 0.00 -0.38 0.00 0.00 0.60 0.00 0.00 0.26 0.00 0.00 -0.29 0.00 0.00 0.09 0.00 0.00 -0.23 0.00 0.00 0.11 0.00 0.00 0.10 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.15 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 -0.10 0.00 0.00 0.07 0.00 0.00 0.06 0.00 0.00 -0.05 0.00 0.00 -0.46 0.00 0.00 -0.14 0.00 0.00 0.01 0.00 0.00 0.22 0.00 0.00 0.25 0.00 0.00 0.20 0.00 0.00 0.45 0.00 0.00 0.04 0.00 0.00 0.07 0.00 0.00 -0.14 0.00 0.00 -0.20 0.00 0.00 -0.17 0.00 0.00 -0.27 0.00 0.00 -0.17 0.00 0.00 -0.32 0.00 0.00 -0.10 0.00 0.00 -0.07 0.00 0.00 -0.34 0.00 0.00 -0.45 0.00 0.00 0.01 0.00 0.00 0.49 0.00 0.00 0.23 0.00 0.00 -0.05 0.00 0.00 -0.49 0.00 0.00 -0.03 0.00 0.00 0.26 0.00 0.00 -0.08 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 0.16 0.00 0.00 -0.16 0.00 0.00 -0.11 0.00 0.00 -0.16 0.00 0.00 -0.12 0.00 0.00 -0.15 0.00 0.00 -0.26 0.00 0.00 -0.41 0.00 0.00 0.18 0.00 -0.03 0.00 0.01 -0.26 0.00 0.17 0.12 0.00 -0.09 -0.12 0.00 -0.02 0.11 0.00 -0.33 0.51 0.00 -0.01 -0.15 0.00 0.07 0.06 0.00 0.07 -0.08 0.00 0.08 -0.04 0.00 0.05 -0.05 0.00 0.10 -0.06 0.00 0.11 -0.07 0.00 0.11 -0.07 0.00 -0.22 0.07 0.00 0.12 -0.11 0.00 0.13 -0.05 0.00 -0.49 -0.18 0.01 -0.03 -0.06 0.00 0.00 0.00 0.09 0.00 0.00 0.12 0.00 0.00 -0.03 0.00 0.00 0.09 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.22 0.00 0.00 -0.01 0.00 0.00 -0.07 0.00 0.00 -0.04 0.00 0.00 -0.30 0.00 0.00 0.09 0.00 0.00 0.23 0.00 0.00 -0.40 0.00 0.00 0.26 0.00 0.00 0.73 0.00 0.00 0.07 0.03 -0.21 0.00 0.12 0.30 0.00 0.19 0.33 0.00 0.36 -0.02 0.00 -0.39 0.30 0.00 -0.10 -0.14 0.00 0.15 0.04 0.00 -0.09 0.15 0.00 -0.02 -0.10 0.00 -0.04 -0.16 0.00 -0.03 -0.16 0.00 -0.06 -0.13 0.00 -0.06 -0.10 0.00 -0.03 -0.16 0.00 -0.10 -0.13 0.00 -0.06 -0.09 0.00 -0.04 -0.17 0.00 -0.11 -0.13 0.00 0.03 -0.17 0.00 0.00 0.00 0.11 0.00 0.00 -0.03 0.00 0.00 0.09 0.00 0.00 -0.05 0.00 0.00 0.08 0.00 0.00 -0.12 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 -0.25 0.00 0.00 -0.06 0.00 0.00 0.03 0.00 0.00 0.18 0.00 0.00 -0.26 0.00 0.00 0.22 0.00 0.00 0.36 0.00 0.00 -0.38 0.00 0.00 0.67 0.00 0.00 0.13 -0.25 -0.13 0.00 -0.21 0.40 0.00 0.03 -0.03 0.00 0.11 -0.07 0.00 0.28 -0.05 0.00 0.07 0.23 0.00 -0.14 0.01 0.00 0.12 0.03 0.00 -0.22 -0.12 0.00 0.04 0.02 0.00 -0.16 -0.12 0.00 0.14 -0.05 0.00 -0.06 -0.18 0.00 0.13 -0.01 0.00 0.12 0.00 0.00 -0.03 -0.42 0.00 0.15 0.01 0.00 0.01 -0.11 0.00 -0.31 -0.15 0.00 0.01 -0.03 0.00 -0.13 0.03 0.00 0.50 0.09 0.00 -0.23 0.14 0.00 0.29 0.01 0.00 -0.19 -0.32 0.00 -0.13 0.11 0.00 0.33 -0.01 0.00 -0.03 0.07 0.00 0.11 -0.08 0.00 0.03 -0.05 0.00 -0.19 0.02 0.00 -0.12 0.09 0.00 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                        y3="-2.490368"
                        z3="0.011131"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-0.883361"
                        y3="-3.807655"
                        z3="0.041602"/>
                  <atom elementType="H"
                        id="a19"
                        x3="0.539247"
                        y3="2.838032"
                        z3="-0.083499"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">208.08469999999988</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C7H4N2O6/c10-3-4-1-5(8(12)13)7(11)6(2-4)9(14)15/h1-3,11H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,14,15,12,9,10,11,7,8,6,1,2,4,3,5/E:(1,2)(5,6)(8,9)(12,13,14,15)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.1,12.1,13.1,14.1,15.1/rA:19OO1O1O1O1O1NNC3C3C3C3C3C3C3HHHH/rB:;;;;;s2s4;s3s5;s7;s8;s1s9s10;;s9s12;s10s12;s6s12;s13;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
