<?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-KIMIK2125</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000098119</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O" id="a1" x3="1.2900" y3="3.7204" z3="0.0167"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.4941"
                        y3="2.9171"
                        z3="-1.9500"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.1310"
                        y3="-2.4514"
                        z3="-2.2912"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-0.1650"
                        y3="-1.4761"
                        z3="-2.3404"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.0686"
                        y3="0.5561"
                        z3="2.2609"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-5.4829"
                        y3="-1.0683"
                        z3="0.8435"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.4576"
                        y3="0.3780"
                        z3="-0.8034"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.3171"
                        y3="-1.6000"
                        z3="-1.8627"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-4.7169"
                        y3="-0.1966"
                        z3="1.3206"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.4020"
                        y3="1.3603"
                        z3="-0.3092"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.8209"
                        y3="0.9965"
                        z3="-0.7610"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.4507"
                        y3="-0.0766"
                        z3="0.0942"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.8183"
                        y3="0.2222"
                        z3="-0.2944"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.0064"
                        y3="2.7181"
                        z3="-0.8563"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.7149"
                        y3="-0.7443"
                        z3="-0.7977"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.2608"
                        y3="1.0436"
                        z3="0.7627"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.1843"
                        y3="0.2890"
                        z3="1.2116"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.2834"
                        y3="-1.4076"
                        z3="-0.2536"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.9974"
                        y3="-0.8821"
                        z3="-0.2666"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.4114"
                        y3="-0.0569"
                        z3="0.7792"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.5431"
                        y3="0.9059"
                        z3="1.2938"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.7662"
                        y3="-0.7023"
                        z3="2.0018"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.8651"
                        y3="-2.3989"
                        z3="0.5367"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.6065"
                        y3="-2.0461"
                        z3="1.6645"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.3877"
                        y3="1.3972"
                        z3="0.7870"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.4638"
                        y3="1.8871"
                        z3="-0.7265"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.8332"
                        y3="0.6848"
                        z3="-1.8146"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.7124"
                        y3="-0.1221"
                        z3="-1.6446"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.6366"
                        y3="1.8135"
                        z3="1.2053"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.3119"
                        y3="1.3327"
                        z3="1.4841"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.7103"
                        y3="-1.6936"
                        z3="-1.1307"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.6776"
                        y3="-1.6315"
                        z3="-0.6644"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.8326"
                        y3="1.5661"
                        z3="2.1074"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.3427"
                        y3="-0.4277"
                        z3="2.8803"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.7411"
                        y3="-3.4453"
                        z3="0.2739"/>
                  <atom elementType="H"
                        id="a36"
                        x3="5.0593"
                        y3="-2.8181"
                        z3="2.2799"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.0341"
                        y3="4.5980"
                        z3="-0.3393"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a37" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
               </bondArray>
               <formula concise="C 15 H 13 N 3 O 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">318.1769999999998</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/C15H13N3O6/c19-15(20)13(8-10-4-2-1-3-5-10)16-12-7-6-11(17(21)22)9-14(12)18(23)24/h1-7,9,13,16,19H,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,23,17,18,21,16,11,19,12,20,13,10,15,14,7,9,8,1,2,5,6,3,4/E:(2,3)(4,5)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,20.1,21.1,22.1,23.1,24.1/rA:37OO1O1O1O1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s3s4;s5s6;s7;s10;s11;s7;s1s2s10;s8s13;s13;s12;s12;s15;s9s19;s16s20;s17;s18;s22s23;s10;s11;s11;s7;s16;s17;s18;s19;s21;s22;s23;s24;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-26987.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=000098119.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000098119</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 2 3 4 5 6 7 7 7 8 9 10 10 10 11 11 11 12 12 13 13 15 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">14 37 14 8 8 9 9 10 13 28 15 20 11 14 25 12 26 27 17 18 15 16 19 21 29 22 30 23 31 20 32 21 33 24 34 24 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.3591 0.981 1.224 1.2534 1.2533 1.2548 1.2547 1.4495 1.3825 1.0113 1.4229 1.4202 1.5329 1.5164 1.0969 1.5098 1.0989 1.0988 1.3858 1.3858 1.4111 1.41 1.3949 1.3947 1.0855 1.3949 1.0862 1.3949 1.0861 1.395 1.0874 1.3949 1.087 1.3947 1.0861 1.395 1.086 1.0862</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">14 10 10 13 3 3 4 5 5 6 7 7 7 11 11 14 10 10 10 12 12 26 11 11 17 7 7 15 1 1 2 8 8 13 13 13 21 12 12 22 12 12 23 15 15 20 9 9 19 16 16 20 17 17 24 18 18 24 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">37 13 28 28 4 15 15 6 20 20 11 14 25 14 25 25 12 26 27 26 27 27 17 18 18 15 16 16 2 10 10 13 19 19 21 29 29 22 30 30 23 31 31 20 32 32 19 21 21 20 33 33 24 34 34 24 35 35 23 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">111.8513 123.5145 117.0382 118.886 122.2599 118.8715 118.8686 122.0462 118.9683 118.9854 109.9843 108.2898 110.7951 110.3438 108.3365 109.0888 112.8208 109.8723 111.1184 108.3117 109.684 104.6814 119.3428 119.3481 121.309 122.158 120.0018 117.8401 122.7778 111.9722 125.2498 120.0795 118.8546 121.0658 121.0986 122.5771 116.3239 119.3492 121.1961 119.4545 119.3423 121.2854 119.3721 119.9894 120.2575 119.753 120.0267 119.9649 120.0084 119.9976 118.0275 121.9749 119.9984 119.9993 120.0023 119.9972 120.003 119.9998 120.0039 120.0053 119.9909</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="89">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">37 37 13 13 13 28 28 28 10 10 28 28 3 3 4 4 5 5 6 6 7 7 7 14 14 14 25 25 25 7 7 11 11 25 25 10 10 26 26 27 27 11 11 18 18 11 11 17 17 7 7 16 16 7 7 15 15 8 8 13 13 13 13 29 29 12 12 30 30 12 12 31 31 15 15 32 32 9 9 19 19 17 17 34 34 18 18 35 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">1 1 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">14 14 10 10 10 10 10 10 13 13 13 13 15 15 15 15 20 20 20 20 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="89">2 10 11 14 25 11 14 25 15 16 15 16 13 19 13 19 19 21 19 21 12 26 27 12 26 27 12 26 27 1 2 1 2 1 2 17 18 17 18 17 18 22 30 22 30 23 31 23 31 8 19 8 19 21 29 21 29 20 32 20 32 20 33 20 33 24 34 24 34 24 35 24 35 9 21 9 21 16 33 16 33 23 36 23 36 22 36 22 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="89">0.081 179.9504 162.5143 -76.8347 42.7663 -26.1909 94.4602 -145.9389 179.9987 -0.035 8.8554 -171.1783 179.9188 0.0016 -0.1075 179.9754 -179.9973 0.0088 -0.0293 179.9768 -80.0741 158.9589 43.5866 160.5206 39.5536 -75.8187 41.1582 -79.8089 164.8188 146.8624 -33.2721 -92.7104 87.1552 26.1948 -153.9396 -89.9772 90.0053 31.8745 -148.1431 145.5729 -34.4447 179.9992 0.1577 0.0171 -179.8244 -179.9888 0.1605 -0.0067 -179.8574 0.0665 179.9818 -179.9005 0.0148 -179.9824 0.2543 -0.0147 -179.778 179.9086 -0.0724 -0.0077 -179.9888 0.0075 -179.9408 179.785 -0.1634 -0.0213 -179.9543 179.8231 -0.11 0.0004 -179.9813 179.854 -0.1277 -179.9938 0.0001 -0.0127 179.9812 179.9939 -0.0598 0.0 179.9463 0.0152 -179.981 179.9483 -0.0479 -0.0047 179.9915 179.9769 -0.0269</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">198</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">222</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 14535 NPrTT= 76009 LenC2= 12274 LenP2D= 38838.</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= 266 RedAO= T EigKep= 2.91D-04 NBF= 266</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 18 out of a maximum of 198</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="105">0.00036 0.00264 0.00381 0.00463 0.01259 0.01378 0.01428 0.01629 0.01850 0.01906 0.01931 0.01998 0.02052 0.02102 0.02149 0.02155 0.02156 0.02157 0.02158 0.02161 0.02164 0.02184 0.02206 0.02217 0.02236 0.02264 0.03832 0.04420 0.04810 0.05057 0.05492 0.05651 0.06379 0.09134 0.09730 0.09965 0.12764 0.15195 0.15808 0.15999 0.16000 0.16001 0.16003 0.16013 0.16023 0.16106 0.16121 0.17430 0.19446 0.21951 0.22003 0.22086 0.22382 0.22439 0.23022 0.23615 0.23888 0.24576 0.24956 0.24988 0.25003 0.25092 0.25160 0.25348 0.25680 0.27651 0.29903 0.31331 0.31798 0.33762 0.33868 0.33989 0.35076 0.35165 0.35256 0.35264 0.35277 0.35281 0.35301 0.35393 0.38378 0.39234 0.39684 0.40743 0.41614 0.42370 0.43050 0.44569 0.45297 0.45711 0.46254 0.46480 0.46534 0.46910 0.47746 0.48045 0.50414 0.50856 0.51541 0.69815 0.75601 0.81513 0.81707 0.92696 0.94196</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.64486981D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00054757 0.00000016</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000010 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="188">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="188">2.64915 1.88163 2.35138 2.43148 2.48236 2.44710 2.44187 2.75769 2.58317 1.95436 2.76872 2.78199 2.95870 2.91051 2.09030 2.87668 2.08717 2.09076 2.68135 2.67904 2.74119 2.71911 2.66476 2.62959 2.06554 2.66825 2.07476 2.67121 2.07389 2.64489 2.06543 2.68644 2.06583 2.67376 2.07048 2.67087 2.06979 2.07011 1.91938 2.18471 2.09735 2.00108 2.12930 2.08190 2.07199 2.16672 2.05247 2.06399 1.91601 1.94648 1.93525 1.89868 1.88562 1.88023 1.95940 1.86930 1.89101 1.92723 1.93662 1.87708 2.09603 2.11298 2.07402 2.12978 2.11922 2.03415 2.15279 1.91149 2.21838 2.13055 2.03103 2.12161 2.12708 2.08159 2.07452 2.10643 2.08875 2.08793 2.10499 2.09490 2.08326 2.08159 2.09242 2.10918 2.08391 2.08482 2.11446 2.08747 2.11992 2.07579 2.09555 2.09287 2.09475 2.09685 2.08944 2.09689 2.08853 2.09728 2.09737 -0.03527 3.07372 2.93407 -1.24346 0.85189 -0.21916 1.88650 -2.30134 -3.13522 -0.00268 0.01745 -3.13320 -3.14126 0.00001 0.00195 -3.13996 -3.14076 -0.00077 0.00208 -3.14112 -1.13207 3.03292 1.01275 3.01678 0.89859 -1.12159 0.98029 -1.13791 3.12510 2.67281 -0.50293 -1.49460 1.61284 0.54534 -2.63040 -1.38664 1.73561 0.69801 -2.46292 2.77765 -0.38328 3.12000 -0.03503 -0.00268 3.12547 -3.11920 0.03056 0.00330 -3.13013 -0.01052 3.13141 3.13971 -0.00155 -3.12805 0.01632 0.00496 -3.13385 3.13903 -0.00130 -0.00288 3.13997 -0.00388 3.14098 3.13495 -0.00338 -0.00070 3.13498 -3.12885 0.00682 -0.00053 3.14018 3.13295 -0.00952 -3.13908 0.00414 0.00124 -3.13872 -3.14078 -0.00237 -0.00082 3.13759 0.00349 3.14082 -3.13217 0.00515 -0.00288 -3.14021 3.13959 0.00226</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="188">-0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00001 0.00000 0.00004 -0.00003 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="188">0.00003 0.00000 -0.00002 -0.00005 0.00012 -0.00002 -0.00002 0.00007 0.00000 -0.00002 -0.00013 0.00000 -0.00007 -0.00004 0.00000 0.00005 -0.00001 0.00002 -0.00002 -0.00001 0.00003 -0.00004 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00009 -0.00009 0.00000 -0.00005 0.00003 0.00001 0.00000 0.00000 0.00001 -0.00010 -0.00003 -0.00005 0.00018 0.00004 -0.00003 0.00000 0.00012 0.00002 -0.00005 -0.00001 -0.00007 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00003 -0.00001 -0.00003 0.00004 0.00007 0.00000 -0.00007 0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00006 -0.00002 -0.00004 0.00000 0.00001 -0.00001 -0.00002 -0.00004 0.00007 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00007 -0.00065 -0.00051 -0.00061 -0.00066 -0.00052 -0.00062 0.00033 0.00036 0.00034 0.00037 -0.00063 -0.00057 -0.00063 -0.00057 -0.00015 -0.00015 -0.00015 -0.00016 -0.00029 -0.00030 -0.00029 -0.00030 -0.00031 -0.00030 -0.00038 -0.00039 -0.00038 0.00011 0.00018 0.00009 0.00016 0.00022 0.00029 0.00047 0.00059 0.00058 0.00070 0.00045 0.00057 0.00012 0.00013 0.00000 0.00001 -0.00012 -0.00018 0.00000 -0.00006 0.00026 0.00020 0.00023 0.00017 -0.00017 -0.00008 -0.00014 -0.00005 -0.00012 -0.00010 -0.00006 -0.00004 0.00001 0.00004 -0.00008 -0.00005 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00005 0.00007 -0.00008 -0.00008 -0.00011 -0.00010 0.00011 0.00008 0.00010 0.00007 -0.00001 -0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00000 0.00000</array>
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                     </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">0.000038 0.000007 0.002564 0.000548</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">-2.635361e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 1 2 3 4 5 6 7 7 7 8 9 10 10 10 11 11 11 12 12 13 13 15 16 16 17 17 18 18 19 19 20 21 22 22 23 23 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">14 37 14 8 8 9 9 10 13 28 15 20 11 14 25 12 26 27 17 18 15 16 19 21 29 22 30 23 31 20 32 21 33 24 34 24 35 36</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.4019 0.9957 1.2443 1.2867 1.3136 1.295 1.2922 1.4593 1.367 1.0342 1.4651 1.4722 1.5657 1.5402 1.1061 1.5223 1.1045 1.1064 1.4189 1.4177 1.4506 1.4389 1.4101 1.3915 1.093 1.412 1.0979 1.4135 1.0975 1.3996 1.093 1.4216 1.0932 1.4149 1.0956 1.4134 1.0953 1.0955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">14 10 10 13 3 3 4 5 5 6 7 7 7 11 11 14 10 10 10 12 12 26 11 11 17 7 7 15 1 1 2 8 8 13 13 13 21 12 12 22 12 12 23 15 15 20 9 9 19 16 16 20 17 17 24 18 18 24 22 22 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">1 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">37 13 28 28 4 15 15 6 20 20 11 14 25 14 25 25 12 26 27 26 27 27 17 18 18 15 16 16 2 10 10 13 19 19 21 29 29 22 30 30 23 31 31 20 32 32 19 21 21 20 33 33 24 34 34 24 35 35 23 36 36</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">109.9726 125.1746 120.169 114.6534 121.9999 119.2838 118.7162 124.1441 117.5979 118.2579 109.7792 111.5252 110.8817 108.7861 108.0379 107.729 112.2654 107.1032 108.3466 110.4219 110.9601 107.5488 120.0935 121.0647 118.8327 122.0272 121.4225 116.5483 123.3458 109.5206 127.1036 122.0715 116.3694 121.5591 121.8724 119.2664 118.861 120.6896 119.6766 119.6294 120.6069 120.0292 119.3623 119.2661 119.8868 120.8471 119.3991 119.4511 121.1497 119.6034 121.4624 118.9339 120.0661 119.9127 120.0203 120.1405 119.7164 120.1431 119.6637 120.1652 120.1706</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="88">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">37 37 13 13 13 28 28 28 10 10 28 28 3 3 4 4 5 5 6 6 7 7 7 14 14 14 25 25 25 7 7 11 11 25 25 10 10 26 26 27 27 11 11 18 18 11 11 17 17 7 7 16 16 7 7 15 15 8 8 13 13 13 13 29 29 12 12 30 30 12 12 31 31 15 15 32 32 9 9 19 19 17 17 34 34 18 18 35</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">1 1 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="88">14 14 10 10 10 10 10 10 13 13 13 13 15 15 15 15 20 20 20 20 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 12 12 12 12 12 12 17 17 17 17 18 18 18 18 15 15 15 15 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 22 23 23 23 23 20 20 20 20 21 21 21 21 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="88">2 10 11 14 25 11 14 25 15 16 15 16 13 19 13 19 19 21 19 21 12 26 27 12 26 27 12 26 27 1 2 1 2 1 2 17 18 17 18 17 18 22 30 22 30 23 31 23 31 8 19 8 19 21 29 21 29 20 32 20 32 20 33 20 33 24 34 24 34 24 35 24 35 9 21 9 21 16 33 16 33 23 36 23 36 22 36 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="88">-2.021 176.1111 168.1099 -71.2448 48.8099 -12.557 108.0883 -131.857 -179.6347 -0.1534 0.9997 -179.5191 180.0192 0.0008 0.1118 -179.9066 -179.9523 -0.0442 0.1191 -179.9727 -64.8629 173.7734 58.0261 172.8488 51.4851 -64.2622 56.1662 -65.1975 179.0551 153.1406 -28.8159 -85.6344 92.4092 31.2458 -150.7107 -79.4488 99.4433 39.9932 -141.1147 159.1477 -21.9602 178.7629 -2.0072 -0.1538 179.0761 -178.7169 1.7508 0.1889 -179.3434 -0.603 179.4164 179.8918 -0.0888 -179.224 0.9351 0.2844 -179.5565 179.8535 -0.0745 -0.1649 179.9071 -0.2224 179.9647 179.6192 -0.1938 -0.0398 179.621 -179.2701 0.3908 -0.0306 179.9192 179.5048 -0.5454 -179.8563 0.2372 0.071 -179.8355 -179.9536 -0.1359 -0.0472 179.7705 0.2001 179.9556 -179.4604 0.2951 -0.1652 -179.9207 179.8852</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O" id="a1" x3="1.2900" y3="3.7204" z3="0.0167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.4941"
                                 y3="2.9171"
                                 z3="-1.9500">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.1310"
                                 y3="-2.4514"
                                 z3="-2.2912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.1650"
                                 y3="-1.4761"
                                 z3="-2.3404">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.0686"
                                 y3="0.5561"
                                 z3="2.2609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.4829"
                                 y3="-1.0683"
                                 z3="0.8435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.4576"
                                 y3="0.3780"
                                 z3="-0.8034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.3171"
                                 y3="-1.6000"
                                 z3="-1.8627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-4.7169"
                                 y3="-0.1966"
                                 z3="1.3206">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.4020"
                                 y3="1.3603"
                                 z3="-0.3092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.8209"
                                 y3="0.9965"
                                 z3="-0.7610">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.4507"
                                 y3="-0.0766"
                                 z3="0.0942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.8183"
                                 y3="0.2222"
                                 z3="-0.2944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.0064"
                                 y3="2.7181"
                                 z3="-0.8563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.7149"
                                 y3="-0.7443"
                                 z3="-0.7977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.2608"
                                 y3="1.0436"
                                 z3="0.7627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.1843"
                                 y3="0.2890"
                                 z3="1.2116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.2834"
                                 y3="-1.4076"
                                 z3="-0.2536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.9974"
                                 y3="-0.8821"
                                 z3="-0.2666">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.4114"
                                 y3="-0.0569"
                                 z3="0.7792">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.5431"
                                 y3="0.9059"
                                 z3="1.2938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.7662"
                                 y3="-0.7023"
                                 z3="2.0018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.8651"
                                 y3="-2.3989"
                                 z3="0.5367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.6065"
                                 y3="-2.0461"
                                 z3="1.6645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.3877"
                                 y3="1.3972"
                                 z3="0.7870">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.4638"
                                 y3="1.8871"
                                 z3="-0.7265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.8332"
                                 y3="0.6848"
                                 z3="-1.8146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.7124"
                                 y3="-0.1221"
                                 z3="-1.6446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.6366"
                                 y3="1.8135"
                                 z3="1.2053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.3119"
                                 y3="1.3327"
                                 z3="1.4841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.7103"
                                 y3="-1.6936"
                                 z3="-1.1307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.6776"
                                 y3="-1.6315"
                                 z3="-0.6644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.8326"
                                 y3="1.5661"
                                 z3="2.1074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.3427"
                                 y3="-0.4277"
                                 z3="2.8803">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.7411"
                                 y3="-3.4453"
                                 z3="0.2739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="5.0593"
                                 y3="-2.8181"
                                 z3="2.2799">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.0341"
                                 y3="4.5980"
                                 z3="-0.3393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a37" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 13 N 3 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">318.1769999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H13N3O6/c19-15(20)13(8-10-4-2-1-3-5-10)16-12-7-6-11(17(21)22)9-14(12)18(23)24/h1-7,9,13,16,19H,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,23,17,18,21,16,11,19,12,20,13,10,15,14,7,9,8,1,2,5,6,3,4/E:(2,3)(4,5)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,20.1,21.1,22.1,23.1,24.1/rA:37OO1O1O1O1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s3s4;s5s6;s7;s10;s11;s7;s1s2s10;s8s13;s13;s12;s12;s15;s9s19;s16s20;s17;s18;s22s23;s10;s11;s11;s7;s16;s17;s18;s19;s21;s22;s23;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 2.268624 0.000000 7.424336 5.985680 0.000000 5.888680 4.459488 2.195174 0.000000 7.448558 7.365435 6.196464 7.024749 0.000000 8.335911 7.707891 4.793177 6.211568 2.195300 0.000000 3.540776 2.786226 4.113381 2.487506 6.321435 6.331951 0.000000 6.215768 4.867469 1.253366 1.253349 5.977173 4.996010 2.860797 0.000000 7.288751 6.895395 4.981576 5.979953 1.254757 1.254688 5.622899 4.864316 0.000000 2.385126 2.437239 5.562326 3.824451 7.008624 7.391121 1.449496 4.309320 6.520822 0.000000 3.219954 3.242904 6.225017 4.186150 8.459908 8.705798 2.443262 5.007854 7.910435 1.532890 0.000000 4.369421 4.677871 6.518066 4.578118 8.813250 9.019652 3.157688 5.374209 8.260033 2.534676 1.509821 0.000000 4.096232 3.424309 3.585879 2.738091 4.970523 4.971790 1.382489 2.455357 4.240601 2.495040 3.749804 4.297052 0.000000 1.359104 1.224023 6.214978 4.600657 7.162179 7.703062 2.404173 5.005745 6.781632 1.516390 2.503078 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4.953453 2.726865 3.569686 3.698801 4.212612 2.437546 4.282511 5.744816 6.191121 2.442286 4.528349 2.789883 1.394748 6.756126 6.457153 2.416233 1.394899 0.000000 5.965305 6.853292 8.310269 6.615905 9.918367 10.320836 5.253592 7.262697 9.520974 4.573060 3.781954 2.400204 6.108508 5.831292 7.060002 6.395957 1.394883 2.789798 8.090207 8.293638 7.517542 0.000000 6.659382 6.768100 6.629705 5.036960 9.566394 9.447207 4.595443 5.766330 8.894681 4.573182 3.781947 2.400127 5.430942 6.024641 5.971158 6.178732 2.789657 1.394857 7.073887 7.647955 7.249823 2.415978 0.000000 6.853243 7.389844 7.823410 6.255504 10.036668 10.169864 5.401867 6.908631 9.511294 5.076207 4.281219 2.771398 6.197655 6.481725 6.907764 6.692137 2.415795 2.416068 7.931162 8.308273 7.743933 1.394659 1.395018 0.000000 2.449524 3.255731 6.055434 4.521876 6.675600 7.299796 2.105523 4.829085 6.331751 1.096914 2.147307 2.628313 2.723323 2.142569 4.089428 2.672111 3.037987 3.541670 5.053156 5.014562 3.993671 4.159075 4.539883 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3317951 0.1336481 0.1231447</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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                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="266">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="266">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="266">1.13228 0.85944 0.95146 0.86679 1.25309 1.01128 1.21387 0.48985 0.19436 0.42449 1.13250 0.85916 0.97737 0.83887 1.02098 1.30438 1.06756 0.33003 0.43137 0.23169 1.13268 0.85887 0.98646 0.92437 1.13222 1.01030 1.17686 0.31024 0.28071 0.37175 1.13258 0.85898 0.97409 0.92882 0.93701 1.23848 1.17643 0.19554 0.41557 0.38935 1.13267 0.85889 0.98511 0.91830 1.30132 1.05868 0.96249 0.41507 0.31128 0.25885 1.13267 0.85889 0.98533 0.92077 1.15882 0.99862 1.16404 0.33643 0.27649 0.36840 1.15909 0.83106 0.82072 0.74993 0.97436 1.08148 1.07165 0.12885 0.31471 0.26082 1.15950 0.83052 0.89473 0.58817 0.96570 1.00025 1.00990 0.08472 0.19924 0.23180 1.15951 0.83051 0.89663 0.58245 1.01877 0.97381 0.98209 0.18531 0.16761 0.18177 1.17426 0.81402 0.73520 0.58812 0.86316 0.82358 0.95413 0.01753 0.02463 0.16528 1.17420 0.81404 0.71915 0.73979 0.85917 0.92373 0.92088 0.13279 0.20952 0.20461 1.17434 0.81391 0.75736 0.34109 0.82538 0.91773 0.87340 0.07323 -0.21536 -0.09327 1.17435 0.81392 0.77423 0.27425 0.85166 0.87406 0.87119 -0.05085 -0.00694 0.04466 1.17458 0.81383 0.81026 0.20768 0.75435 0.88332 0.82902 0.16857 0.11007 0.09633 1.17416 0.81387 0.75681 0.33671 0.94140 0.86711 0.84387 -0.10743 0.05326 0.07717 1.17426 0.81407 0.74841 0.53684 0.92109 0.87828 0.86231 0.08537 0.16857 0.09999 1.17434 0.81401 0.75160 0.53494 0.81978 0.94463 0.87869 0.17758 0.22120 0.11588 1.17434 0.81400 0.75347 0.53356 0.82150 0.92620 0.89368 0.22810 0.03416 0.22478 1.17434 0.81393 0.75624 0.60627 0.91932 0.87039 0.84228 0.18339 0.17739 0.17812 1.17422 0.81398 0.76498 0.30612 0.81841 0.92248 0.90148 -0.03957 -0.07372 -0.05360 1.17438 0.81394 0.75692 0.58371 0.90555 0.84827 0.86590 0.17001 0.16070 0.18143 1.17438 0.81411 0.75673 0.50687 0.81370 0.92412 0.88635 0.20990 -0.03797 0.18249 1.17438 0.81409 0.75687 0.51223 0.80425 0.94919 0.87045 0.15098 0.15576 0.05237 1.17438 0.81413 0.75605 0.52050 0.81376 0.93340 0.87816 0.18310 0.05651 0.11067 0.51415 0.19279 0.51398 0.23967 0.51371 0.23613 0.47833 0.15515 0.51771 0.21053 0.52041 0.23246 0.51974 0.22961 0.49939 0.15951 0.50921 0.19413 0.52031 0.24456 0.51989 0.24116 0.51969 0.24155 0.47522 0.13423</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">7.3359 4.0134 2.1559</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.6355</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-165.2464 -127.0346 -149.4095</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.2798 10.4332 -3.1656</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-18.0162 20.1955 -2.1793 -4.2798 10.4332 -3.1656</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">207.8947 68.0985 24.4744 39.4516 21.9468 -40.8578 41.1893 0.0653 29.7913 -0.1512</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9402.1823 -1824.3789 -1627.8301 -118.7726 571.4678 -28.0169 -67.6828 61.4970 -26.3590 -1670.1382 -1634.4647 -736.3994 -85.9942 -28.9926 -30.0840</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="1.422728"
                                 y3="3.918326"
                                 z3="-0.15462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.37424"
                                 y3="2.972623"
                                 z3="-2.008681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.898244"
                                 y3="-2.86179"
                                 z3="-1.778302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.107358"
                                 y3="-1.802003"
                                 z3="-1.942204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.249832"
                                 y3="0.736252"
                                 z3="2.105592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.490921"
                                 y3="-1.199923"
                                 z3="0.914741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.520249"
                                 y3="0.42136"
                                 z3="-0.621476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.11496"
                                 y3="-1.888994"
                                 z3="-1.468975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-4.805331"
                                 y3="-0.174327"
                                 z3="1.299264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.417837"
                                 y3="1.516858"
                                 z3="-0.269638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.875172"
                                 y3="1.176278"
                                 z3="-0.72955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.448986"
                                 y3="-0.022434"
                                 z3="0.012844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.762664"
                                 y3="0.27903"
                                 z3="-0.171543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.984408"
                                 y3="2.837707"
                                 z3="-0.932684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.594004"
                                 y3="-0.844352"
                                 z3="-0.560194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.353807"
                                 y3="1.236766"
                                 z3="0.724951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.965766"
                                 y3="0.134093"
                                 z3="1.324996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.457648"
                                 y3="-1.311996"
                                 z3="-0.576045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.912242"
                                 y3="-0.987774"
                                 z3="-0.080454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.430546"
                                 y3="-0.025795"
                                 z3="0.794118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.65331"
                                 y3="1.092728"
                                 z3="1.201254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.477192"
                                 y3="-0.974033"
                                 z3="2.035051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.968297"
                                 y3="-2.423377"
                                 z3="0.132596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.477793"
                                 y3="-2.25795"
                                 z3="1.44051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.432901"
                                 y3="1.678302"
                                 z3="0.824553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.491738"
                                 y3="2.074183"
                                 z3="-0.546533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.862874"
                                 y3="0.996891"
                                 z3="-1.821224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.836077"
                                 y3="-0.322476"
                                 z3="-1.266875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.769262"
                                 y3="2.104654"
                                 z3="1.040868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.979826"
                                 y3="1.129246"
                                 z3="1.788554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.072697"
                                 y3="-1.453511"
                                 z3="-1.593983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.515132"
                                 y3="-1.844422"
                                 z3="-0.392355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.095612"
                                 y3="1.824236"
                                 z3="1.882668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.878857"
                                 y3="-0.837551"
                                 z3="3.045241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.966685"
                                 y3="-3.4134"
                                 z3="-0.335909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.874842"
                                 y3="-3.118665"
                                 z3="1.989642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.201197"
                                 y3="4.776341"
                                 z3="-0.608695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a37" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 13 N 3 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">318.1769999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H13N3O6/c19-15(20)13(8-10-4-2-1-3-5-10)16-12-7-6-11(17(21)22)9-14(12)18(23)24/h1-7,9,13,16,19H,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,23,17,18,21,16,11,19,12,20,13,10,15,14,7,9,8,1,2,5,6,3,4/E:(2,3)(4,5)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,20.1,21.1,22.1,23.1,24.1/rA:37OO1O1O1O1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s3s4;s5s6;s7;s10;s11;s7;s1s2s10;s8s13;s13;s12;s12;s15;s9s19;s16s20;s17;s18;s22s23;s10;s11;s11;s7;s16;s17;s18;s19;s21;s22;s23;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 2.330498 0.000000 7.722381 6.265591 0.000000 6.135781 4.782540 2.274303 0.000000 7.730278 7.318386 6.266073 7.178221 0.000000 8.668249 7.768954 4.787651 6.313902 2.285831 0.000000 3.641592 2.907679 4.238682 2.618805 6.389827 6.412697 0.000000 6.472430 5.113151 1.286681 1.313611 6.063548 5.030502 2.954640 0.000000 7.592912 6.904618 5.014481 6.106632 1.294951 1.292183 5.692617 4.921592 0.000000 2.404226 2.496521 5.696053 3.940770 7.121016 7.517618 1.459305 4.410589 6.636971 0.000000 3.155782 3.334320 6.339667 4.242815 8.616690 8.851075 2.475328 5.085646 8.057937 1.565675 0.000000 4.434338 4.744575 6.313716 4.260933 8.979121 9.062109 3.029326 5.148731 8.355339 2.564133 1.522275 0.000000 4.245079 3.452980 3.706207 2.867556 5.052630 5.071856 1.366954 2.551034 4.325733 2.509268 3.788176 4.226449 0.000000 1.401872 1.244297 6.442749 4.828587 7.246584 7.851454 2.480127 5.199679 6.897465 1.540173 2.525192 3.892117 3.190364 0.000000 5.652279 4.532261 2.376217 2.392002 4.792682 4.181845 2.464923 1.465143 3.770828 3.838088 4.907663 5.141562 1.450573 4.510489 0.000000 3.958983 3.670434 4.833306 4.299166 4.163616 4.805121 2.447415 3.826322 3.772803 2.957984 4.472527 5.015925 1.438892 3.282989 2.457711 0.000000 4.793404 5.663013 7.279588 5.413906 9.268181 9.559123 3.967729 6.141086 8.776556 3.308601 2.548864 1.418911 4.961723 4.614666 5.951667 5.465693 0.000000 5.628034 5.469717 5.703759 3.651156 9.338453 9.072590 3.410997 4.694571 8.549146 3.501018 2.560146 1.417686 4.528358 4.843980 5.073276 5.598114 2.441990 0.000000 6.547311 5.495795 2.724484 3.639651 3.635298 2.772184 3.749714 2.443442 2.479739 5.005852 6.212778 6.434734 2.496753 5.526706 1.410132 2.833015 7.109211 6.397361 0.000000 6.325382 5.596659 4.124095 4.812394 2.368645 2.374504 4.220502 3.735645 1.472164 5.197901 6.597623 6.923753 2.853597 5.538349 2.424270 2.431397 7.417064 7.139950 1.399614 0.000000 5.141642 4.796222 5.008602 5.087443 2.772513 3.659286 3.720828 4.288043 2.499246 4.349442 5.856543 6.316163 2.474109 4.564169 2.824378 1.391517 6.689280 6.803330 2.457297 1.421601 0.000000 6.169244 6.982984 7.664951 5.966535 9.876489 10.033413 4.966050 6.662396 9.345916 4.569002 3.851405 2.460095 5.821968 5.961237 6.603903 6.372169 1.411976 2.823387 7.686305 8.060483 7.470661 0.000000 6.839562 6.827820 6.185471 4.426935 9.942327 9.570026 4.533232 5.356314 9.132135 4.710848 3.859499 2.459380 5.456876 6.141451 5.823441 6.486318 2.821786 1.413542 7.031939 7.805696 7.573025 2.445181 0.000000 7.072782 7.489657 7.167930 5.545389 10.199719 10.038481 5.205060 6.315071 9.515137 5.151418 4.367090 2.845032 6.041306 6.618271 6.547350 6.836127 2.448956 2.449902 7.651098 8.242704 7.882698 1.414894 1.413361 0.000000 2.444707 3.289870 6.203533 4.639453 6.869311 7.498775 2.122225 4.947471 6.524809 1.106140 2.178855 2.759705 2.787593 2.152498 4.176537 2.823228 3.008393 3.873391 5.177573 5.153445 4.145109 4.215197 4.871427 5.014464 0.000000 2.799154 3.558632 7.411680 5.331674 9.232490 9.671777 3.401058 6.146490 8.792277 2.165260 1.104483 2.170377 4.632832 2.649299 5.863685 5.079099 2.737019 3.386479 7.113633 7.356989 6.463717 4.114282 4.573442 4.867034 2.505077 0.000000 3.658739 3.183073 6.128581 3.929543 9.016863 9.060761 2.694165 4.927025 8.361254 2.183098 1.106383 2.178614 4.047382 2.776102 4.984388 4.931627 3.443762 2.689830 6.349893 6.891519 6.290695 4.621842 4.091162 4.882711 3.083712 1.783498 0.000000 4.423310 3.408995 3.766455 1.782161 7.037949 6.749835 1.034205 2.510253 6.199396 2.171653 2.587062 2.924892 2.029172 3.181264 2.583998 3.345774 4.089157 2.886006 3.987495 4.747609 4.502254 4.958322 4.022823 4.933365 2.955230 3.649028 2.481116 0.000000 3.086003 3.370566 5.821331 4.992910 4.804339 5.764564 2.694385 4.729487 4.642239 2.616550 4.156701 4.834765 2.191549 2.740006 3.455465 1.093035 5.136568 5.670509 3.925919 3.417914 2.144611 6.163764 6.616078 6.835468 2.253462 4.547185 4.755115 3.713995 0.000000 4.253662 5.551331 7.950003 6.124278 9.243460 9.792019 4.275281 6.758559 8.894813 3.309106 2.750149 2.182042 5.201544 4.392778 6.362334 5.439711 1.097913 3.438555 7.448193 7.565491 6.659186 2.175297 3.919625 3.441251 2.778054 2.565885 3.780952 4.618041 4.905537 0.000000 5.800931 5.200414 5.169863 3.005985 9.367305 8.927125 3.312990 4.212095 8.489436 3.649047 2.775257 2.184368 4.442413 4.817969 4.818495 5.675296 3.440712 1.097456 6.190895 7.073442 6.861767 3.920764 2.173433 3.439413 4.283282 3.703697 2.469845 2.527590 5.862050 4.351445 0.000000 7.592643 6.398722 2.360130 3.940338 3.988583 2.455121 4.633633 2.630955 2.704700 5.970547 7.076320 7.209907 3.483372 6.516145 2.172336 3.925992 7.926390 6.995490 1.092979 2.173079 3.450967 8.398042 7.524126 8.210800 6.194633 8.029661 7.126968 4.691921 5.018877 8.353051 6.707922 0.000000 5.380627 5.338657 6.065907 6.167517 2.423648 3.977427 4.616628 5.380016 2.694022 5.009803 6.549335 7.052531 3.471324 5.059634 3.917112 2.172398 7.282215 7.669840 3.434367 2.172496 1.093188 8.074706 8.426374 8.614883 4.652777 7.025431 7.064480 5.475964 2.489813 7.110112 7.802485 4.337139 0.000000 6.693452 7.768598 8.561146 6.969360 10.293208 10.592574 5.833279 7.576907 9.862647 5.339506 4.724332 3.450272 6.589477 6.670693 7.409260 6.966537 2.176481 3.919011 8.396056 8.647120 7.991233 1.095648 3.439108 2.180264 4.809946 4.827332 5.577800 5.933272 6.676476 2.501162 5.016375 9.126330 8.486981 0.000000 7.762653 7.515658 6.064830 4.480088 10.398304 9.793360 5.163802 5.425013 9.492821 5.550537 4.734079 3.447940 6.002316 6.951723 6.129565 7.145426 3.917055 2.175473 7.298531 8.214126 8.154287 3.439853 1.095284 2.179899 5.804495 5.512124 4.782805 4.496800 7.400921 5.014893 2.494619 7.644767 9.068129 4.347325 0.000000 8.126142 8.564215 7.754875 6.318379 10.834336 10.596510 6.189685 7.025087 10.141573 6.208325 5.462529 3.940487 6.927953 7.691153 7.315745 7.704888 3.442180 3.443144 8.334547 8.942852 8.662013 2.181659 2.180337 1.095456 6.017913 5.942292 5.958902 5.893657 7.748493 4.345830 4.343135 8.814151 9.379331 2.513521 2.513923 0.000000 0.995716 2.428419 8.325597 6.800686 8.081179 9.100606 4.407915 7.108541 8.014226 3.284223 3.972058 5.335457 4.926830 1.977440 6.277554 4.564564 5.738682 6.493110 7.101017 6.817730 5.630466 7.126593 7.748696 8.025993 3.421364 3.542894 4.302980 5.154071 3.706977 5.173865 6.579085 8.131732 5.777922 7.641479 8.648364 9.087251 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3209008 0.1379170 0.1188665</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 253 253 254 254 254 MxSgAt= 37 MxSgA2= 37.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 14535 NPrTT= 76009 LenC2= 12251 LenP2D= 38653.</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= 266 RedAO= T EigKep= 3.15D-04 NBF= 266</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 254 255 256 256 256 MxSgAt= 37 MxSgA2= 37.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">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">-1192.73155730817</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.85222162867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.120664320497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1190.40563509940</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.446586529273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.01339113526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.607756035864</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.67039888850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.342992246758</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.31808720039</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.647688311885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.35151472462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.033427524234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.36396892538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012454200755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.36755852355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003589598171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.36962986849</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002071344945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.36979852466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000168656167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.36981531698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016792320</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.36981129299</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004023987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.36972038646</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000090906537</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.36981538436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000094997907</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.36982142267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006038305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.36982228842</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000865751</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.36982231469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026272</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.36982236150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000046811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.36982237725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.36982237795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.36982237814</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.36982237806</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000079</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">-1193.36982238</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">1.189791482550e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.797867886999e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.410632510701e+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=640284880.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      234616 IEndB=      234616 NGot=  4160749568 MDV=  3529981637</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3529981637 LenY=  3529910440</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=  35511 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">2.88618437e+00 1.57898336e+00 8.48215637e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="37">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="37">8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010721710 0.008761944 0.026974588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015183117 0.005323452 -0.034925735</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032819241 -0.033217083 -0.015153685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.056849053 0.000885206 -0.029646660</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007272715 0.035421093 0.039537894</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026914616 -0.038429773 -0.024464769</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007365746 0.005532760 0.018873099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024219344 0.001611587 0.013436542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000154734 -0.002087099 -0.002627539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005141248 -0.000091487 0.002684396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014259501 0.002768677 -0.004173875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013640660 0.020563937 -0.019633371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037359670 0.011413966 -0.009243352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004965444 -0.008026949 0.008902729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011052309 0.004805702 0.009918595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014580208 0.006336603 0.015231839</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007590861 0.004857219 0.013613601</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002478216 -0.015954621 -0.004452749</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009249751 -0.006524602 -0.001973466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017935920 -0.003866521 -0.012918155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018731602 0.014986540 0.006229956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006449501 0.003893156 0.011072519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001796095 -0.012681385 -0.002925924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005303700 -0.009790278 0.007374755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000948447 0.001409075 0.004291450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000647036 0.005925819 0.002058184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005066296 -0.000547027 -0.005637610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002418688 -0.010531147 -0.007677580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005531100 0.002300763 -0.001478179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000394583 0.007282932 -0.000066280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003406534 -0.000373342 -0.005902710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001686221 -0.002992924 -0.002169516</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005985133 0.000066090 0.002995730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003830969 0.001437687 0.005284276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000582019 -0.006384144 -0.001523237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002855532 -0.004610242 0.003583928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002377136 0.010524417 -0.005469688</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.056849053</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014292477</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.39731668383</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.39745620932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000139525481</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.39745640062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000191304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.39745334323</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003057385</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.39740362795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000049715285</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.39740259838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001029566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.39740387125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001272868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.39740396907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000097821</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.39740420451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000235439</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.39740423721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032698</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.39740423922</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.39740423917</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.39740423935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.39740423938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</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">-1193.39740424</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">14</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.188079304560e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.747477050070e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.386661445831e+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=640284880.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      234616 IEndB=      234616 NGot=  4160749568 MDV=  3529981637</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3529981637 LenY=  3529910440</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=  35511 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="266">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266</array>
                     <array dataType="xsd:string" dictRef="x:label" size="266">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="266">-18.846344 -18.815572 -18.814362 -18.803497 -18.802038 -18.801985 -14.227426 -14.214457 -14.065715 -10.071404 -10.016705 -10.000196 -9.999873 -9.987099 -9.962907 -9.961022 -9.954381 -9.945634 -9.938573 -9.924742 -9.924165 -9.923442 -9.922633 -9.922317 -1.122480 -1.111211 -1.052318 -0.974661 -0.966996 -0.955842 -0.918698 -0.840713 -0.800365 -0.781870 -0.761919 -0.737858 -0.703976 -0.692096 -0.675147 -0.653793 -0.639190 -0.608575 -0.573585 -0.567649 -0.560199 -0.545897 -0.524010 -0.505157 -0.500843 -0.492654 -0.483879 -0.482966 -0.476197 -0.471873 -0.466680 -0.447048 -0.444431 -0.441624 -0.430257 -0.429102 -0.420445 -0.418643 -0.410342 -0.391224 -0.390716 -0.386388 -0.382320 -0.370221 -0.365815 -0.357952 -0.335737 -0.323669 -0.319496 -0.316424 -0.311395 -0.285994 -0.280975 -0.275670 -0.269327 -0.268755 -0.260506 -0.255921 -0.244315 -0.241094 -0.239749 -0.231669 -0.153270 -0.139340 -0.091845 -0.071367 -0.057113 -0.054885 -0.048624 0.004655 0.029228 0.053553 0.061339 0.064896 0.070214 0.072181 0.078938 0.086506 0.093249 0.104319 0.107194 0.118603 0.120316 0.132853 0.133027 0.136747 0.140794 0.145863 0.147398 0.152307 0.155696 0.167419 0.172052 0.184470 0.191255 0.198893 0.205484 0.219396 0.224860 0.230822 0.243117 0.246823 0.251425 0.253695 0.262228 0.265740 0.275452 0.282463 0.291196 0.296594 0.298621 0.304845 0.310499 0.315340 0.319340 0.329208 0.331525 0.333400 0.346161 0.348961 0.351445 0.355826 0.358585 0.363213 0.368723 0.371447 0.381333 0.385057 0.392342 0.394747 0.400869 0.414308 0.415669 0.424715 0.432790 0.441635 0.451902 0.458268 0.468931 0.478323 0.482979 0.487164 0.491410 0.507887 0.523743 0.525742 0.537388 0.545098 0.554727 0.560273 0.570764 0.578157 0.590990 0.594280 0.603162 0.609068 0.611999 0.625437 0.634222 0.640140 0.662337 0.663927 0.671285 0.674732 0.683761 0.699789 0.705452 0.710963 0.734988 0.735829 0.759715 0.782525 0.796192 0.807898 0.813490 0.823611 0.834044 0.844880 0.855103 0.882135 0.888476 0.891744 0.900337 0.914603 0.927700 0.944550 0.953037 0.962781 0.983036 0.997912 1.009945 1.020622 1.054855 1.064101 1.077276 1.085768 1.113595 1.149560 1.156745 1.165831 1.198303 1.218350 1.253929 1.267730 1.296505 1.325390 1.348943 1.378922 1.390898 1.433026 1.478599 1.519614 1.552441 1.585803 1.629982 1.703045 1.733569 1.771829 22.221497 22.293625 22.404243 22.516284 22.522684 22.538093 22.543814 22.568084 22.617782 22.620976 22.652047 22.660442 22.674233 22.730917 22.761484 31.324172 31.351345 31.520963 41.428590 41.441770 41.447366 41.508419 41.538126 41.563953</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.188079304560D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT7676.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-21T16:05:39.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="37">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O O O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.396903 -0.193921 -0.184461 -0.246849 -0.202649 -0.200449 -0.392687 0.035471 0.021534 -0.159903 -0.697869 0.532192 0.379463 0.152006 0.243061 -0.289198 -0.432644 -0.403780 -0.521665 0.465226 -0.460806 -0.230673 -0.240590 -0.240660 0.293056 0.246352 0.250160 0.366513 0.271753 0.247127 0.250644 0.341092 0.296660 0.235131 0.238946 0.238766 0.390556</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="266">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="266">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="266">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="266">1.13237 0.85937 0.95424 0.88864 1.24696 0.99458 1.20288 0.49234 0.20500 0.43851 1.13256 0.85910 0.98174 0.84821 1.02024 1.30441 1.04447 0.32252 0.43862 0.23930 1.13276 0.85881 0.99253 0.93337 1.14461 0.99668 1.14464 0.33049 0.27213 0.38055 1.13272 0.85890 0.98167 0.94517 0.89278 1.27899 1.12757 0.20196 0.44038 0.39936 1.13276 0.85882 0.99107 0.92893 1.27885 1.02835 0.97835 0.41588 0.29697 0.30247 1.13277 0.85882 0.99177 0.92989 1.19723 0.96182 1.12586 0.37023 0.25832 0.37832 1.15910 0.83107 0.81883 0.76097 0.97730 1.04130 1.10268 0.11528 0.25302 0.32830 1.15965 0.83048 0.89119 0.65379 0.94652 0.98131 0.98243 0.09508 0.17389 0.25924 1.15965 0.83048 0.89337 0.64452 0.99736 0.95030 0.96461 0.19096 0.12500 0.22721 1.17432 0.81405 0.73255 0.60668 0.85562 0.80596 0.94772 0.03874 0.02014 0.15493 1.17425 0.81407 0.71903 0.74395 0.83934 0.91671 0.92320 0.12587 0.18901 0.22480 1.17440 0.81398 0.75413 0.38739 0.79753 0.89436 0.89015 0.14766 -0.18833 -0.18916 1.17440 0.81397 0.77232 0.31417 0.85144 0.88865 0.82949 -0.03503 -0.05174 0.08541 1.17469 0.81385 0.80981 0.24813 0.74812 0.85865 0.81475 0.16006 0.11211 0.10285 1.17427 0.81393 0.75305 0.39593 0.91965 0.83397 0.84785 -0.08839 -0.01194 0.12408 1.17429 0.81410 0.74832 0.54314 0.91493 0.89211 0.83680 0.06093 0.13803 0.15050 1.17439 0.81405 0.75093 0.55692 0.79127 0.92971 0.89272 0.21366 0.19125 0.09128 1.17440 0.81402 0.75303 0.56181 0.78905 0.90653 0.91478 0.23110 0.03603 0.21554 1.17436 0.81394 0.75618 0.61401 0.90544 0.91221 0.80262 0.17747 0.16521 0.17976 1.17432 0.81401 0.76227 0.36340 0.79133 0.92497 0.88055 -0.04295 -0.16027 0.04429 1.17441 0.81396 0.75715 0.58984 0.90597 0.87963 0.82026 0.15300 0.14444 0.18160 1.17442 0.81414 0.75608 0.52504 0.78189 0.90718 0.91345 0.21902 -0.02993 0.16590 1.17442 0.81413 0.75655 0.52723 0.77500 0.93323 0.89417 0.19382 0.14376 0.02135 1.17443 0.81416 0.75601 0.53952 0.78222 0.92356 0.89505 0.21785 0.08166 0.05248 0.50986 0.20237 0.51017 0.24025 0.51025 0.23895 0.46610 0.16558 0.51500 0.22183 0.51583 0.25009 0.51458 0.24742 0.49610 0.16752 0.50510 0.20217 0.51559 0.25419 0.51505 0.24831 0.51517 0.24994 0.46997 0.13975</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="37">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O O O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="37">-0.414873 -0.191161 -0.186572 -0.259483 -0.212472 -0.205026 -0.387853 0.026436 0.016534 -0.150728 -0.670234 0.517889 0.356911 0.156968 0.237588 -0.273161 -0.406165 -0.396301 -0.501203 0.448093 -0.420259 -0.227191 -0.233653 -0.236934 0.287769 0.249583 0.250801 0.368321 0.263167 0.234078 0.237993 0.336381 0.292731 0.230218 0.236636 0.234892 0.390279</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">2.99424118e+00 1.75040643e+00 6.91021054e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">7.6106 4.4491 1.7564</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.9889</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-166.7440 -128.6458 -145.4904</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-4.2750 9.8427 -3.6008</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-19.7839 18.3142 1.4697 -4.2750 9.8427 -3.6008</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">197.6656 91.8703 8.4311 48.7293 11.4389 -53.6746 37.5117 -3.3402 17.8096 -6.5534</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9537.2739 -2181.7470 -1356.4512 -94.6421 676.2212 8.0189 -102.4043 216.7018 13.8745 -1707.5579 -1568.1141 -739.5769 -69.9421 6.3133 -0.6300</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">-1193.3974042</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.744E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.516E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-14.7088415,13.6161926,1.0926489,-3.1783339,7.3178267,-2.6771128</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H13N3O6)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.9942412 1.7504064 0.6910211</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="1.42272773"
                        y3="3.91832556"
                        z3="-0.15461971">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000003298 -0.000005871 -0.000009547</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000001379 0.000003106 -0.000001358</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000011024 0.000003974 0.000000523</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000032776 -0.000000755 -0.000018702</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000006074 -0.000003720 -0.000000673</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000000013 0.000002312 0.000000081</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000056841 -0.000032750 -0.000006105</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000053863 0.000003327 0.000033656</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000006180 0.000004716 0.000004341</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000076199 0.000040853 -0.000013035</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000047336 0.000003613 0.000015806</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000008095 -0.000016589 0.000008108</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000014164 0.000022931 0.000016712</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000005940 -0.000008536 0.000019830</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000001267 -0.000030028 -0.000021236</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000013940 -0.000014084 -0.000013671</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000004706 0.000004248 -0.000003774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000000946 -0.000000959 -0.000007449</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000007270 0.000011046 0.000000426</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000005119 0.000001717 0.000001613</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000016444 -0.000000909 0.000001446</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000000450 -0.000003621 -0.000003010</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000001345 0.000002714 0.000001012</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000296 0.000000512 -0.000004421</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000008313 0.000000875 0.000002569</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000009269 -0.000004636 -0.000006317</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001485 0.000000289 -0.000002984</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000005960 0.000013982 0.000000373</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000006452 0.000001876 0.000001703</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000000393 -0.000002513 -0.000001337</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000002371 0.000000388 0.000002814</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000002727 0.000000816 0.000002436</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000007751 0.000001410 0.000002035</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000000964 -0.000002362 -0.000002235</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000001018 0.000000093 -0.000000868</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000000391 0.000000507 -0.000000330</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000000935 0.000002026 0.000001566</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="0.37424006"
                        y3="2.97262272"
                        z3="-2.00868062"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.89824443"
                        y3="-2.86178981"
                        z3="-1.77830228"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.10735778"
                        y3="-1.80200265"
                        z3="-1.94220356"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.24983186"
                        y3="0.7362517"
                        z3="2.10559188"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-5.49092076"
                        y3="-1.19992332"
                        z3="0.91474117"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.52024853"
                        y3="0.42135951"
                        z3="-0.62147645"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.11496015"
                        y3="-1.88899405"
                        z3="-1.46897549"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-4.80533131"
                        y3="-0.17432737"
                        z3="1.29926423"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.41783684"
                        y3="1.51685768"
                        z3="-0.26963774"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.87517203"
                        y3="1.17627818"
                        z3="-0.72955001"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.4489855"
                        y3="-0.02243432"
                        z3="0.01284383"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.7626643"
                        y3="0.27903022"
                        z3="-0.17154279"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.98440824"
                        y3="2.83770698"
                        z3="-0.9326841"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.59400376"
                        y3="-0.84435178"
                        z3="-0.56019444"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.35380705"
                        y3="1.23676629"
                        z3="0.72495076"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.96576639"
                        y3="0.13409299"
                        z3="1.32499617"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.45764808"
                        y3="-1.31199577"
                        z3="-0.57604511"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.91224203"
                        y3="-0.98777388"
                        z3="-0.08045444"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.43054647"
                        y3="-0.02579531"
                        z3="0.79411773"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.65331041"
                        y3="1.09272834"
                        z3="1.20125371"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.47719158"
                        y3="-0.97403257"
                        z3="2.03505126"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.96829698"
                        y3="-2.42337683"
                        z3="0.13259599"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.47779302"
                        y3="-2.25795034"
                        z3="1.44050961"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.43290118"
                        y3="1.67830165"
                        z3="0.82455321"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.49173841"
                        y3="2.074183"
                        z3="-0.54653346"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.86287382"
                        y3="0.99689086"
                        z3="-1.82122438"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.83607721"
                        y3="-0.32247614"
                        z3="-1.26687537"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.76926189"
                        y3="2.10465427"
                        z3="1.04086814"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.97982637"
                        y3="1.1292464"
                        z3="1.78855363"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.07269746"
                        y3="-1.4535114"
                        z3="-1.59398267"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.51513173"
                        y3="-1.84442152"
                        z3="-0.39235493"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.09561216"
                        y3="1.82423608"
                        z3="1.88266782"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.87885694"
                        y3="-0.83755094"
                        z3="3.04524101"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.96668472"
                        y3="-3.41340036"
                        z3="-0.33590941"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.87484198"
                        y3="-3.11866484"
                        z3="1.98964164"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.20119743"
                        y3="4.77634078"
                        z3="-0.60869484"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a37" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">318.1769999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H13N3O6/c19-15(20)13(8-10-4-2-1-3-5-10)16-12-7-6-11(17(21)22)9-14(12)18(23)24/h1-7,9,13,16,19H,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,23,17,18,21,16,11,19,12,20,13,10,15,14,7,9,8,1,2,5,6,3,4/E:(2,3)(4,5)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,20.1,21.1,22.1,23.1,24.1/rA:37OO1O1O1O1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s3s4;s5s6;s7;s10;s11;s7;s1s2s10;s8s13;s13;s12;s12;s15;s9s19;s16s20;s17;s18;s22s23;s10;s11;s11;s7;s16;s17;s18;s19;s21;s22;s23;s24;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-KIMIK2124</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000098119</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">105</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H13N3O6)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.42273"
                        y3="3.91833"
                        z3="-0.15462"/>
                  <atom elementType="O"
                        id="a2"
                        x3="0.37424"
                        y3="2.97262"
                        z3="-2.00868"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.89824"
                        y3="-2.86179"
                        z3="-1.7783"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.10736"
                        y3="-1.8020"
                        z3="-1.9422"/>
                  <atom elementType="O"
                        id="a5"
                        x3="-5.24983"
                        y3="0.73625"
                        z3="2.10559"/>
                  <atom elementType="O"
                        id="a6"
                        x3="-5.49092"
                        y3="-1.19992"
                        z3="0.91474"/>
                  <atom elementType="N"
                        id="a7"
                        x3="0.52025"
                        y3="0.42136"
                        z3="-0.62148"/>
                  <atom elementType="N"
                        id="a8"
                        x3="-1.11496"
                        y3="-1.88899"
                        z3="-1.46898"/>
                  <atom elementType="N"
                        id="a9"
                        x3="-4.80533"
                        y3="-0.17433"
                        z3="1.29926"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.41784"
                        y3="1.51686"
                        z3="-0.26964"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.87517"
                        y3="1.17628"
                        z3="-0.72955"/>
                  <atom elementType="C"
                        id="a12"
                        x3="3.44899"
                        y3="-0.02243"
                        z3="0.01284"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.76266"
                        y3="0.27903"
                        z3="-0.17154"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.98441"
                        y3="2.83771"
                        z3="-0.93268"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-1.5940"
                        y3="-0.84435"
                        z3="-0.56019"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-1.35381"
                        y3="1.23677"
                        z3="0.72495"/>
                  <atom elementType="C"
                        id="a17"
                        x3="3.96577"
                        y3="0.13409"
                        z3="1.3250"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.45765"
                        y3="-1.3120"
                        z3="-0.57605"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.91224"
                        y3="-0.98777"
                        z3="-0.08045"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-3.43055"
                        y3="-0.0258"
                        z3="0.79412"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-2.65331"
                        y3="1.09273"
                        z3="1.20125"/>
                  <atom elementType="C"
                        id="a22"
                        x3="4.47719"
                        y3="-0.97403"
                        z3="2.03505"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.9683"
                        y3="-2.42338"
                        z3="0.1326"/>
                  <atom elementType="C"
                        id="a24"
                        x3="4.47779"
                        y3="-2.25795"
                        z3="1.44051"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.4329"
                        y3="1.6783"
                        z3="0.82455"/>
                  <atom elementType="H"
                        id="a26"
                        x3="3.49174"
                        y3="2.07418"
                        z3="-0.54653"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.86287"
                        y3="0.99689"
                        z3="-1.82122"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.83608"
                        y3="-0.32248"
                        z3="-1.26688"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.76926"
                        y3="2.10465"
                        z3="1.04087"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.97983"
                        y3="1.12925"
                        z3="1.78855"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.0727"
                        y3="-1.45351"
                        z3="-1.59398"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.51513"
                        y3="-1.84442"
                        z3="-0.39236"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-3.09561"
                        y3="1.82424"
                        z3="1.88267"/>
                  <atom elementType="H"
                        id="a34"
                        x3="4.87886"
                        y3="-0.83755"
                        z3="3.04524"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.96669"
                        y3="-3.4134"
                        z3="-0.33591"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.87484"
                        y3="-3.11867"
                        z3="1.98964"/>
                  <atom elementType="H"
                        id="a37"
                        x3="1.2012"
                        y3="4.77634"
                        z3="-0.6087"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a14" order="S"/>
                  <bond atomRefs2="a1 a37" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
               </bondArray>
               <formula concise="C 15 H 13 N 3 O 6"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">318.1769999999998</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/C15H13N3O6/c19-15(20)13(8-10-4-2-1-3-5-10)16-12-7-6-11(17(21)22)9-14(12)18(23)24/h1-7,9,13,16,19H,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,23,17,18,21,16,11,19,12,20,13,10,15,14,7,9,8,1,2,5,6,3,4/E:(2,3)(4,5)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,20.1,21.1,22.1,23.1,24.1/rA:37OO1O1O1O1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s3s4;s5s6;s7;s10;s11;s7;s1s2s10;s8s13;s13;s12;s12;s15;s9s19;s16s20;s17;s18;s22s23;s10;s11;s11;s7;s16;s17;s18;s19;s21;s22;s23;s24;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-18779.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=000098119-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000098119</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="37">0 0 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="37">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000204 0.000033 0.038582 0.015107</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.722385e-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">1979.3388607365</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">266</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">628</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">266</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">86</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">86</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">37</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">37</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.422728"
                                 y3="3.918326"
                                 z3="-0.15462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.37424"
                                 y3="2.972623"
                                 z3="-2.008681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.898244"
                                 y3="-2.86179"
                                 z3="-1.778302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.107358"
                                 y3="-1.802003"
                                 z3="-1.942204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.249832"
                                 y3="0.736252"
                                 z3="2.105592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.490921"
                                 y3="-1.199923"
                                 z3="0.914741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.520249"
                                 y3="0.42136"
                                 z3="-0.621476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.11496"
                                 y3="-1.888994"
                                 z3="-1.468975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-4.805331"
                                 y3="-0.174327"
                                 z3="1.299264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.417837"
                                 y3="1.516858"
                                 z3="-0.269638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.875172"
                                 y3="1.176278"
                                 z3="-0.72955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.448986"
                                 y3="-0.022434"
                                 z3="0.012844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.762664"
                                 y3="0.27903"
                                 z3="-0.171543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.984408"
                                 y3="2.837707"
                                 z3="-0.932684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.594004"
                                 y3="-0.844352"
                                 z3="-0.560194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.353807"
                                 y3="1.236766"
                                 z3="0.724951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.965766"
                                 y3="0.134093"
                                 z3="1.324996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.457648"
                                 y3="-1.311996"
                                 z3="-0.576045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.912242"
                                 y3="-0.987774"
                                 z3="-0.080454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.430546"
                                 y3="-0.025795"
                                 z3="0.794118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.65331"
                                 y3="1.092728"
                                 z3="1.201254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.477192"
                                 y3="-0.974033"
                                 z3="2.035051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.968297"
                                 y3="-2.423377"
                                 z3="0.132596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.477793"
                                 y3="-2.25795"
                                 z3="1.44051">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.432901"
                                 y3="1.678302"
                                 z3="0.824553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.491738"
                                 y3="2.074183"
                                 z3="-0.546533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.862874"
                                 y3="0.996891"
                                 z3="-1.821224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.836077"
                                 y3="-0.322476"
                                 z3="-1.266875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.769262"
                                 y3="2.104654"
                                 z3="1.040868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.979826"
                                 y3="1.129246"
                                 z3="1.788554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.072697"
                                 y3="-1.453511"
                                 z3="-1.593983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.515132"
                                 y3="-1.844422"
                                 z3="-0.392355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.095612"
                                 y3="1.824236"
                                 z3="1.882668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.878857"
                                 y3="-0.837551"
                                 z3="3.045241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.966685"
                                 y3="-3.4134"
                                 z3="-0.335909">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.874842"
                                 y3="-3.118665"
                                 z3="1.989642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.201197"
                                 y3="4.776341"
                                 z3="-0.608695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a37" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 13 N 3 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">318.1769999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H13N3O6/c19-15(20)13(8-10-4-2-1-3-5-10)16-12-7-6-11(17(21)22)9-14(12)18(23)24/h1-7,9,13,16,19H,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,23,17,18,21,16,11,19,12,20,13,10,15,14,7,9,8,1,2,5,6,3,4/E:(2,3)(4,5)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,20.1,21.1,22.1,23.1,24.1/rA:37OO1O1O1O1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s3s4;s5s6;s7;s10;s11;s7;s1s2s10;s8s13;s13;s12;s12;s15;s9s19;s16s20;s17;s18;s22s23;s10;s11;s11;s7;s16;s17;s18;s19;s21;s22;s23;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="703">0.000000 2.330499 0.000000 7.722381 6.265591 0.000000 6.135782 4.782541 2.274302 0.000000 7.730279 7.318387 6.266074 7.178222 0.000000 8.668249 7.768954 4.787652 6.313902 2.285831 0.000000 3.641592 2.907679 4.238682 2.618806 6.389827 6.412697 0.000000 6.472430 5.113152 1.286681 1.313611 6.063548 5.030503 2.954640 0.000000 7.592912 6.904618 5.014481 6.106632 1.294952 1.292184 5.692617 4.921592 0.000000 2.404226 2.496521 5.696053 3.940770 7.121016 7.517619 1.459305 4.410589 6.636971 0.000000 3.155783 3.334320 6.339667 4.242815 8.616690 8.851075 2.475327 5.085646 8.057937 1.565675 0.000000 4.434338 4.744575 6.313716 4.260934 8.979122 9.062110 3.029326 5.148732 8.355339 2.564134 1.522275 0.000000 4.245079 3.452980 3.706207 2.867556 5.052630 5.071857 1.366954 2.551033 4.325733 2.509268 3.788176 4.226449 0.000000 1.401872 1.244298 6.442749 4.828587 7.246584 7.851453 2.480126 5.199678 6.897465 1.540173 2.525193 3.892117 3.190364 0.000000 5.652280 4.532262 2.376217 2.392003 4.792682 4.181845 2.464924 1.465143 3.770827 3.838088 4.907664 5.141563 1.450573 4.510490 0.000000 3.958984 3.670435 4.833306 4.299167 4.163616 4.805121 2.447415 3.826321 3.772802 2.957984 4.472527 5.015925 1.438892 3.282989 2.457711 0.000000 4.793404 5.663013 7.279587 5.413906 9.268181 9.559123 3.967728 6.141086 8.776556 3.308601 2.548863 1.418910 4.961722 4.614666 5.951667 5.465693 0.000000 5.628034 5.469718 5.703759 3.651156 9.338453 9.072590 3.410997 4.694571 8.549146 3.501018 2.560146 1.417687 4.528357 4.843980 5.073276 5.598114 2.441990 0.000000 6.547311 5.495795 2.724484 3.639652 3.635298 2.772184 3.749714 2.443442 2.479739 5.005852 6.212778 6.434734 2.496753 5.526706 1.410132 2.833015 7.109210 6.397361 0.000000 6.325382 5.596659 4.124095 4.812394 2.368645 2.374504 4.220502 3.735644 1.472164 5.197901 6.597623 6.923753 2.853597 5.538349 2.424270 2.431397 7.417063 7.139949 1.399614 0.000000 5.141642 4.796222 5.008602 5.087444 2.772513 3.659286 3.720827 4.288043 2.499246 4.349442 5.856543 6.316163 2.474110 4.564169 2.824377 1.391517 6.689280 6.803330 2.457297 1.421601 0.000000 6.169245 6.982985 7.664951 5.966535 9.876490 10.033414 4.966050 6.662396 9.345916 4.569002 3.851405 2.460095 5.821968 5.961238 6.603903 6.372169 1.411977 2.823386 7.686305 8.060483 7.470661 0.000000 6.839562 6.827820 6.185470 4.426935 9.942327 9.570026 4.533232 5.356314 9.132135 4.710848 3.859499 2.459380 5.456876 6.141451 5.823441 6.486318 2.821786 1.413542 7.031939 7.805696 7.573025 2.445180 0.000000 7.072782 7.489657 7.167930 5.545389 10.199719 10.038482 5.205059 6.315071 9.515137 5.151418 4.367090 2.845032 6.041305 6.618271 6.547350 6.836126 2.448956 2.449902 7.651098 8.242704 7.882697 1.414893 1.413362 0.000000 2.444707 3.289870 6.203533 4.639454 6.869311 7.498775 2.122224 4.947471 6.524808 1.106140 2.178855 2.759705 2.787593 2.152498 4.176537 2.823228 3.008393 3.873391 5.177573 5.153444 4.145108 4.215198 4.871428 5.014464 0.000000 2.799154 3.558632 7.411679 5.331674 9.232490 9.671776 3.401057 6.146490 8.792276 2.165259 1.104483 2.170376 4.632832 2.649299 5.863685 5.079099 2.737019 3.386479 7.113633 7.356988 6.463716 4.114282 4.573442 4.867034 2.505077 0.000000 3.658739 3.183073 6.128581 3.929544 9.016863 9.060761 2.694165 4.927025 8.361254 2.183098 1.106383 2.178613 4.047382 2.776102 4.984389 4.931627 3.443761 2.689830 6.349893 6.891519 6.290695 4.621842 4.091162 4.882711 3.083712 1.783498 0.000000 4.423310 3.408995 3.766455 1.782162 7.037949 6.749834 1.034205 2.510253 6.199395 2.171653 2.587062 2.924893 2.029171 3.181264 2.583998 3.345773 4.089157 2.886006 3.987494 4.747608 4.502253 4.958322 4.022823 4.933365 2.955230 3.649028 2.481116 0.000000 3.086004 3.370566 5.821330 4.992910 4.804339 5.764564 2.694384 4.729487 4.642238 2.616550 4.156701 4.834765 2.191549 2.740006 3.455465 1.093035 5.136568 5.670509 3.925919 3.417913 2.144611 6.163765 6.616078 6.835467 2.253462 4.547185 4.755115 3.713994 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7.669839 3.434366 2.172495 1.093188 8.074707 8.426374 8.614883 4.652777 7.025430 7.064480 5.475963 2.489812 7.110112 7.802484 4.337139 0.000000 6.693452 7.768599 8.561145 6.969360 10.293208 10.592575 5.833278 7.576907 9.862647 5.339506 4.724331 3.450272 6.589477 6.670693 7.409260 6.966537 2.176481 3.919011 8.396056 8.647120 7.991233 1.095649 3.439108 2.180263 4.809946 4.827332 5.577799 5.933272 6.676476 2.501162 5.016375 9.126330 8.486981 0.000000 7.762653 7.515658 6.064830 4.480088 10.398304 9.793361 5.163802 5.425013 9.492821 5.550537 4.734078 3.447940 6.002316 6.951723 6.129566 7.145425 3.917054 2.175473 7.298531 8.214125 8.154287 3.439852 1.095283 2.179899 5.804495 5.512123 4.782805 4.496801 7.400921 5.014893 2.494620 7.644767 9.068128 4.347325 0.000000 8.126143 8.564216 7.754875 6.318379 10.834337 10.596510 6.189685 7.025087 10.141573 6.208325 5.462529 3.940488 6.927952 7.691153 7.315745 7.704887 3.442181 3.443144 8.334547 8.942851 8.662012 2.181659 2.180337 1.095456 6.017913 5.942292 5.958902 5.893657 7.748493 4.345830 4.343136 8.814152 9.379331 2.513521 2.513922 0.000000 0.995716 2.428419 8.325597 6.800687 8.081179 9.100606 4.407915 7.108541 8.014225 3.284223 3.972059 5.335458 4.926830 1.977440 6.277555 4.564564 5.738682 6.493111 7.101017 6.817730 5.630466 7.126594 7.748696 8.025994 3.421364 3.542894 4.302980 5.154071 3.706977 5.173865 6.579085 8.131732 5.777922 7.641480 8.648364 9.087252 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H13N3O6</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="1.449098"
                                 y3="3.899849"
                                 z3="-0.087387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.495024"
                                 y3="2.957359"
                                 z3="-1.993347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.796302"
                                 y3="-2.873209"
                                 z3="-1.884117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.216875"
                                 y3="-1.816837"
                                 z3="-1.944522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-5.33564"
                                 y3="0.727874"
                                 z3="1.82654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-5.51894"
                                 y3="-1.206997"
                                 z3="0.623335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="0.565615"
                                 y3="0.404823"
                                 z3="-0.602601">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a8"
                                 x3="-1.028161"
                                 y3="-1.902022"
                                 z3="-1.534396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a9"
                                 x3="-4.852114"
                                 y3="-0.182894"
                                 z3="1.04321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.445951"
                                 y3="1.498479"
                                 z3="-0.204486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.924281"
                                 y3="1.15567"
                                 z3="-0.589665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.457372"
                                 y3="-0.044597"
                                 z3="0.180071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.738842"
                                 y3="0.264422"
                                 z3="-0.21888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.04922"
                                 y3="2.820577"
                                 z3="-0.887709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.551186"
                                 y3="-0.857207"
                                 z3="-0.6504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.373342"
                                 y3="1.222538"
                                 z3="0.64705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="3.906745"
                                 y3="0.110054"
                                 z3="1.517028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.493873"
                                 y3="-1.333739"
                                 z3="-0.408671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.892446"
                                 y3="-0.998659"
                                 z3="-0.238715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.453074"
                                 y3="-0.036412"
                                 z3="0.609044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.695717"
                                 y3="1.08044"
                                 z3="1.056258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.379337"
                                 y3="-0.999494"
                                 z3="2.251356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.965756"
                                 y3="-2.446539"
                                 z3="0.324203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="4.408086"
                                 y3="-2.282972"
                                 z3="1.656563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.405401"
                                 y3="1.659091"
                                 z3="0.88918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="3.532242"
                                 y3="2.052353"
                                 z3="-0.374664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.967434"
                                 y3="0.977108"
                                 z3="-1.680691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.912705"
                                 y3="-0.339093"
                                 z3="-1.231644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.804197"
                                 y3="2.089163"
                                 z3="0.993118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.89883"
                                 y3="1.104839"
                                 z3="1.98152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.16116"
                                 y3="-1.473826"
                                 z3="-1.445053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.480097"
                                 y3="-1.854014"
                                 z3="-0.5817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-3.170977"
                                 y3="1.812224"
                                 z3="1.714802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="4.72913"
                                 y3="-0.864463"
                                 z3="3.28085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.986365"
                                 y3="-3.436212"
                                 z3="-0.144589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.775094"
                                 y3="-3.144789"
                                 z3="2.224542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="1.25252"
                                 y3="4.758587"
                                 z3="-0.551474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a14" order="S"/>
                           <bond atomRefs2="a1 a37" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a10" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a28" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a20" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a14" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a11 a26" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a31" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a32" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a33" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a34" order="S"/>
                           <bond atomRefs2="a23 a24" order="S"/>
                           <bond atomRefs2="a23 a35" order="S"/>
                           <bond atomRefs2="a24 a36" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 13 N 3 O 6"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">318.1769999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H13N3O6/c19-15(20)13(8-10-4-2-1-3-5-10)16-12-7-6-11(17(21)22)9-14(12)18(23)24/h1-7,9,13,16,19H,8H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,23,17,18,21,16,11,19,12,20,13,10,15,14,7,9,8,1,2,5,6,3,4/E:(2,3)(4,5)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,20.1,21.1,22.1,23.1,24.1/rA:37OO1O1O1O1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s3s4;s5s6;s7;s10;s11;s7;s1s2s10;s8s13;s13;s12;s12;s15;s9s19;s16s20;s17;s18;s22s23;s10;s11;s11;s7;s16;s17;s18;s19;s21;s22;s23;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3209007 0.1379170 0.1188665</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= 14535 NPrTT= 76009 LenC2= 12251 LenP2D= 38653.</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= 266 RedAO= T EigKep= 3.15D-04 NBF= 266</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 254 254 255 255 256 MxSgAt= 37 MxSgA2= 37.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">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">-1192.73573508332</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.87370512397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.137970040646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1190.17362044112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.700084682847</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.97384039881</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.800219957685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1192.75116139866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.222679000145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.31886257690</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.567701178239</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.17393891422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.144923662683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.32989143486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.155952520644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.35015417635</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020262741486</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.39028704032</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040132863971</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.39532492684</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005037886524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.39741866535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002093738507</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.39745857906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000039913707</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.39738750811</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000071070949</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.39738384854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003659572</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.39738811077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004262237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.39738797084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000139939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.39738831973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000348890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.39738833737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017641</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.39738834253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.39738834344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.39738834353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1193.39738834353</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000005</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">-1193.39738834</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">1.188079382123e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.747477143499e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.386661512296e+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=640285316.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      235052 IEndB=      235052 NGot=  4160749568 MDV=  3529981201</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3529981201 LenY=  3529910004</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=  35511 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=    37.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     38 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 4160748928 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=640061411.</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= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 0 Test12= 1.55D-14 1.00D-09 XBig12= 9.40D+02 2.36D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 111 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 1 Test12= 1.55D-14 1.00D-09 XBig12= 7.34D+02 6.89D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 2 Test12= 1.55D-14 1.00D-09 XBig12= 1.91D+00 1.74D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">111 vectors produced by pass 3 Test12= 1.55D-14 1.00D-09 XBig12= 2.26D-03 8.76D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">97 vectors produced by pass 4 Test12= 1.55D-14 1.00D-09 XBig12= 4.89D-07 4.88D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">23 vectors produced by pass 5 Test12= 1.55D-14 1.00D-09 XBig12= 5.40D-11 7.79D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.55D-14 1.00D-09 XBig12= 1.41D-14 1.56D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 567 with 114 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 223.25 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">272.795 1.711 225.293 -11.604 30.327 171.666</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">565.737 46.599 527.075 -48.130 144.662 396.474</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">PT2906.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-21T16:12:02.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="86">-18.84634 -18.81557 -18.81436 -18.80350 -18.80204 -18.80199 -14.22743 -14.21446 -14.06571 -10.07140 -10.01671 -10.00019 -9.99988 -9.98710 -9.96291 -9.96102 -9.95438 -9.94563 -9.93857 -9.92474 -9.92416 -9.92344 -9.92263 -9.92231 -1.12248 -1.11121 -1.05232 -0.97466 -0.96699 -0.95584 -0.91870 -0.84071 -0.80036 -0.78187 -0.76192 -0.73786 -0.70397 -0.69209 -0.67515 -0.65379 -0.63919 -0.60857 -0.57358 -0.56765 -0.56020 -0.54590 -0.52401 -0.50516 -0.50084 -0.49265 -0.48388 -0.48297 -0.47620 -0.47187 -0.46668 -0.44705 -0.44443 -0.44162 -0.43026 -0.42910 -0.42044 -0.41864 -0.41034 -0.39122 -0.39071 -0.38639 -0.38232 -0.37022 -0.36582 -0.35795 -0.33573 -0.32367 -0.31950 -0.31642 -0.31140 -0.28599 -0.28097 -0.27567 -0.26933 -0.26876 -0.26051 -0.25592 -0.24431 -0.24110 -0.23975 -0.23167</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="180">-0.15327 -0.13934 -0.09185 -0.07137 -0.05711 -0.05489 -0.04863 0.00465 0.02923 0.05355 0.06133 0.06489 0.07021 0.07218 0.07894 0.08651 0.09325 0.10432 0.10719 0.11860 0.12032 0.13285 0.13303 0.13675 0.14080 0.14586 0.14739 0.15230 0.15570 0.16742 0.17205 0.18447 0.19125 0.19889 0.20548 0.21939 0.22486 0.23081 0.24311 0.24683 0.25143 0.25370 0.26223 0.26575 0.27546 0.28246 0.29119 0.29659 0.29863 0.30484 0.31050 0.31535 0.31934 0.32921 0.33154 0.33340 0.34616 0.34896 0.35145 0.35582 0.35858 0.36321 0.36873 0.37145 0.38133 0.38506 0.39234 0.39475 0.40087 0.41430 0.41567 0.42472 0.43278 0.44163 0.45191 0.45826 0.46893 0.47832 0.48297 0.48717 0.49141 0.50788 0.52374 0.52574 0.53738 0.54510 0.55473 0.56028 0.57076 0.57816 0.59100 0.59429 0.60316 0.60905 0.61200 0.62543 0.63426 0.64014 0.66234 0.66393 0.67129 0.67473 0.68376 0.69979 0.70545 0.71096 0.73500 0.73582 0.75971 0.78253 0.79619 0.80790 0.81349 0.82361 0.83405 0.84488 0.85510 0.88214 0.88847 0.89175 0.90033 0.91460 0.92770 0.94455 0.95303 0.96278 0.98303 0.99791 1.00995 1.02065 1.05485 1.06411 1.07728 1.08577 1.11360 1.14956 1.15675 1.16583 1.19831 1.21835 1.25392 1.26774 1.29650 1.32540 1.34895 1.37892 1.39091 1.43303 1.47860 1.51962 1.55244 1.58581 1.62998 1.70305 1.73357 1.77183 22.22150 22.29363 22.40425 22.51629 22.52268 22.53810 22.54381 22.56809 22.61778 22.62098 22.65205 22.66045 22.67423 22.73092 22.76149 31.32417 31.35134 31.52096 41.42859 41.44177 41.44736 41.50842 41.53813 41.56395</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="37">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="37">O O O O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="37">-0.414868 -0.191153 -0.186571 -0.259480 -0.212471 -0.205027 -0.387852 0.026467 0.016520 -0.150763 -0.670169 0.517833 0.356929 0.156947 0.237492 -0.273115 -0.406111 -0.396327 -0.501254 0.448131 -0.420244 -0.227220 -0.233634 -0.236951 0.287777 0.249580 0.250783 0.368330 0.263161 0.234083 0.238007 0.336418 0.292714 0.230237 0.236623 0.234898 0.390280</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O O O O O N N N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.024587 -0.191153 -0.186571 -0.259480 -0.212471 -0.205027 -0.019522 0.026467 0.016520 0.137014 -0.169806 0.517833 0.356929 0.156947 0.237492 -0.009954 -0.172028 -0.158320 -0.164836 0.448131 -0.127531 0.003017 0.002989 -0.002052</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">2.95791733e+00 1.74466934e+00 8.44421975e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.72795485e+02 1.71085281e+00 2.25292989e+02 -1.16035599e+01 3.03265997e+01 1.71665783e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-2.7604 -0.0007 -0.0004 0.0005 2.9208 9.6492 15.2656 21.3464 23.7448</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="105">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="105">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="105">15.1596 21.3347 23.7269 38.2360 52.7228 56.6348 68.1764 75.7728 89.9627 117.8537 146.3179 165.9845 167.1474 210.6381 251.4734 266.2844 311.9100 322.1676 336.8750 346.7041 376.5395 403.6692 419.9937 440.5767 475.6834 496.9389 507.2562 516.8246 562.8178 591.8314 607.1849 617.3605 628.0929 652.7091 659.8155 675.0252 691.1472 705.0980 706.8479 725.8174 754.3732 760.3322 770.5320 793.1140 810.3455 832.7138 856.6507 871.7997 894.1365 917.6435 933.7679 968.4022 979.8207 990.2208 994.8904 1000.4640 1014.8550 1025.6844 1030.5756 1050.8127 1084.4970 1106.6080 1114.2406 1145.3289 1170.5163 1175.5014 1191.3415 1203.8673 1215.9183 1221.7414 1235.1004 1255.4621 1291.8403 1312.3171 1317.5108 1333.1552 1346.6324 1351.1661 1364.7970 1384.2430 1384.9347 1443.5650 1453.7457 1469.7967 1484.4754 1490.8632 1528.6297 1585.2953 1595.1277 1614.2400 1630.0837 1676.2818 3003.1420 3016.9660 3070.4873 3111.7935 3119.7334 3135.9285 3149.4369 3164.7438 3167.2175 3186.5756 3188.7985 3316.8900 3514.3395</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="105">8.4390 9.3982 6.5311 4.5283 7.2585 11.8806 6.9540 10.1548 6.3556 6.1830 6.4534 5.7519 9.2154 5.9859 7.6023 7.9521 6.1174 7.8581 6.0210 2.2846 11.0360 2.8219 5.5789 3.9249 4.3897 4.0272 7.5270 3.6212 3.8419 2.9532 1.8059 6.2450 6.2511 6.7731 5.5617 8.0791 3.9478 2.0777 5.0503 2.7111 7.4650 1.9541 1.4832 4.0552 4.4811 1.5473 1.2471 3.8993 3.7514 2.3517 1.7096 1.4111 1.3934 6.1512 1.3401 1.3235 3.2051 2.4724 2.5175 2.2987 1.8323 3.4593 2.1728 1.3531 8.1653 1.0551 1.1288 1.8168 2.7146 3.0721 1.4254 1.6583 1.4860 2.2357 1.4597 1.3056 3.9352 1.5337 5.0962 5.6998 5.6304 2.1635 4.8207 1.1516 2.3113 2.5264 3.8112 4.1698 6.0271 6.0936 7.1495 9.0223 1.0643 1.0803 1.1025 1.0887 1.0885 1.0896 1.0953 1.0885 1.1013 1.0958 1.0928 1.0790 1.0643</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="105">0.0011 0.0025 0.0022 0.0039 0.0119 0.0225 0.0190 0.0344 0.0303 0.0506 0.0814 0.0934 0.1517 0.1565 0.2833 0.3322 0.3507 0.4805 0.4026 0.1618 0.9219 0.2709 0.5798 0.4489 0.5852 0.5860 1.1411 0.5699 0.7170 0.6094 0.3923 1.4024 1.4530 1.7001 1.4266 2.1690 1.1111 0.6086 1.4867 0.8415 2.5029 0.6656 0.5188 1.5029 1.7337 0.6321 0.5392 1.7461 1.7670 1.1668 0.8783 0.7797 0.7882 3.5536 0.7815 0.7805 1.9449 1.5325 1.5753 1.4955 1.2697 2.4959 1.5894 1.0458 6.5914 0.8590 0.9439 1.5513 2.3646 2.7017 1.2811 1.5400 1.4611 2.2685 1.4928 1.3672 4.2045 1.6497 5.5928 6.4347 6.3628 2.6563 6.0025 1.4658 3.0009 3.3085 5.2471 6.1743 9.0354 9.3554 11.1930 14.9370 5.6557 5.7936 6.1243 6.2111 6.2419 6.3132 6.4009 6.4235 6.5090 6.5556 6.5472 6.9942 7.7450</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="105">0.1079 1.1416 0.5522 0.3444 0.3008 0.0550 0.6721 0.7572 0.9682 1.2464 0.6143 2.5982 3.6487 1.9989 2.1281 0.4674 1.3966 0.1126 1.0329 0.4856 0.4265 0.0955 1.2749 0.5584 37.0391 18.2948 1.2250 21.6028 11.9280 56.6080 84.1435 0.3092 12.5519 21.3015 41.5802 12.4106 15.0495 59.4482 16.9695 4.7998 33.0162 39.7373 103.6398 0.7398 8.1315 22.4555 1.1143 3.6209 8.5126 6.0438 7.9018 23.5056 0.5242 0.8786 0.4962 0.6523 79.1815 118.6031 136.3301 15.6674 8.5781 51.8962 5.8126 28.4555 378.9608 1.3197 7.4843 234.2316 44.4171 147.9506 32.9340 30.3255 20.9785 110.8024 27.6875 6.8134 152.5515 30.5103 56.8237 28.4358 26.7829 7.7822 7.0620 11.4298 15.2155 35.7622 124.4077 139.3810 2.4440 6.4022 406.9320 199.0268 12.8222 13.1610 9.5464 7.9874 10.7115 6.2585 26.6726 3.4797 18.9148 3.1780 21.1412 92.2707 40.1032</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="37">8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                     <property dictRef="cc:force">
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                        x3="0.37424"
                        y3="2.972623"
                        z3="-2.008681"/>
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                        id="a3"
                        x3="-1.898244"
                        y3="-2.86179"
                        z3="-1.778302"/>
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                        x3="0.107358"
                        y3="-1.802003"
                        z3="-1.942204"/>
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                        x3="-5.249832"
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                        z3="2.105592"/>
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                        id="a6"
                        x3="-5.490921"
                        y3="-1.199923"
                        z3="0.914741"/>
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                        z3="-0.621476"/>
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                        y3="-1.888994"
                        z3="-1.468975"/>
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                        x3="-4.805331"
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                        z3="1.299264"/>
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                        y3="1.516858"
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                        x3="2.875172"
                        y3="1.176278"
                        z3="-0.72955"/>
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                        x3="0.984408"
                        y3="2.837707"
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                        id="a24"
                        x3="4.477793"
                        y3="-2.25795"
                        z3="1.44051"/>
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                        id="a25"
                        x3="1.432901"
                        y3="1.678302"
                        z3="0.824553"/>
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                        id="a26"
                        x3="3.491738"
                        y3="2.074183"
                        z3="-0.546533"/>
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                        id="a27"
                        x3="2.862874"
                        y3="0.996891"
                        z3="-1.821224"/>
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                        x3="0.836077"
                        y3="-0.322476"
                        z3="-1.266875"/>
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                        id="a29"
                        x3="-0.769262"
                        y3="2.104654"
                        z3="1.040868"/>
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                        id="a30"
                        x3="3.979826"
                        y3="1.129246"
                        z3="1.788554"/>
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                        id="a31"
                        x3="3.072697"
                        y3="-1.453511"
                        z3="-1.593983"/>
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                        id="a32"
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                        id="a33"
                        x3="-3.095612"
                        y3="1.824236"
                        z3="1.882668"/>
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                        id="a34"
                        x3="4.878857"
                        y3="-0.837551"
                        z3="3.045241"/>
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                        id="a35"
                        x3="3.966685"
                        y3="-3.4134"
                        z3="-0.335909"/>
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                        x3="4.874842"
                        y3="-3.118665"
                        z3="1.989642"/>
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                        id="a37"
                        x3="1.201197"
                        y3="4.776341"
                        z3="-0.608695"/>
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               <bondArray>
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                  <bond atomRefs2="a1 a37" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a10" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a28" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a20" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a14" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a11 a26" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a31" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a32" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a33" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a34" order="S"/>
                  <bond atomRefs2="a23 a24" order="S"/>
                  <bond atomRefs2="a23 a35" order="S"/>
                  <bond atomRefs2="a24 a36" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">318.1769999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H13N3O6/c19-15(20)13(8-10-4-2-1-3-5-10)16-12-7-6-11(17(21)22)9-14(12)18(23)24/h1-7,9,13,16,19H,8H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:24,22,23,17,18,21,16,11,19,12,20,13,10,15,14,7,9,8,1,2,5,6,3,4/E:(2,3)(4,5)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,14.3,15.3,20.1,21.1,22.1,23.1,24.1/rA:37OO1O1O1O1O1NNNCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s3s4;s5s6;s7;s10;s11;s7;s1s2s10;s8s13;s13;s12;s12;s15;s9s19;s16s20;s17;s18;s22s23;s10;s11;s11;s7;s16;s17;s18;s19;s21;s22;s23;s24;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
