<?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-KIMIK2107</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000154435</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-4.9950"
                        y3="-1.3361"
                        z3="-0.0015"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.3742"
                        y3="-2.8167"
                        z3="-0.0003"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.5106"
                        y3="-0.8178"
                        z3="-0.0003"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.0236"
                        y3="-2.4327"
                        z3="0.0004"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.0805"
                        y3="2.3506"
                        z3="-0.0002"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.7770"
                        y3="-1.6302"
                        z3="-0.0002"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.3203"
                        y3="-1.2138"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.5206"
                        y3="0.2034"
                        z3="0.0003"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.0079"
                        y3="1.5105"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.9084"
                        y3="0.2802"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.2528"
                        y3="1.6321"
                        z3="-0.0002"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.4462"
                        y3="-0.8614"
                        z3="0.0007"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.3754"
                        y3="1.8087"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.8168"
                        y3="-0.5790"
                        z3="0.0009"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.2723"
                        y3="0.7371"
                        z3="0.0006"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.9427"
                        y3="-0.6792"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.5804"
                        y3="2.0752"
                        z3="-0.0004"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.9987"
                        y3="-2.2926"
                        z3="0.0004"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.8975"
                        y3="3.2072"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.2753"
                        y3="-0.2515"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.5870"
                        y3="1.1060"
                        z3="-0.0003"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.0335"
                        y3="3.3598"
                        z3="-0.0003"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.3360"
                        y3="0.9690"
                        z3="0.0006"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.7466"
                        y3="-1.7391"
                        z3="-0.0001"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.8234"
                        y3="3.1326"
                        z3="-0.0005"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.3140"
                        y3="-2.8107"
                        z3="0.9133"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.3126"
                        y3="-2.8099"
                        z3="-0.9134"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.0709"
                        y3="-2.4232"
                        z3="0.0015"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.5141"
                        y3="3.3778"
                        z3="-0.8889"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.5102"
                        y3="3.3794"
                        z3="0.8911"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.0999"
                        y3="3.9551"
                        z3="-0.0026"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.6169"
                        y3="1.4566"
                        z3="-0.0004"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
               </bondArray>
               <formula concise="C 14 H 11 N 3 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">274.16749999999985</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/C14H11N3O4/c1-7-5-12(17(20)21)8(2)13-10-6-9(16(18)19)3-4-11(10)15-14(7)13/h3-6,15H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,21,17,15,16,13,12,20,10,11,14,8,9,5,7,6,3,4,1,2/E:(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1/rA:32O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;;;;s1s2;s3s4;;s5s8;s8;s5s10;s8;s9;s6s12;s13s14;s10;s11;s12;s13;s7s16;s17s20;s5;s15;s16;s17;s18;s18;s18;s19;s19;s19;s21;/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-19475.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=000154435.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000154435</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 16 16 14 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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 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="32">0 0 0 0 2 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 2 3 4 5 5 5 6 7 8 8 8 9 10 10 11 12 12 13 13 14 15 16 16 17 17 18 18 18 19 19 19 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">6 6 7 7 9 11 22 14 20 9 10 12 13 11 16 17 14 18 15 19 15 23 20 24 21 25 26 27 28 29 30 31 21 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.253 1.253 1.2544 1.2545 1.3749 1.375 1.0103 1.4237 1.4206 1.395 1.4311 1.4109 1.3996 1.3951 1.4108 1.3996 1.3994 1.4995 1.3974 1.4928 1.3927 1.0887 1.3996 1.0779 1.3974 1.085 1.096 1.096 1.0775 1.0952 1.095 1.0934 1.3928 1.0879</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="57">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">9 9 11 1 1 2 3 3 4 9 9 10 5 5 8 8 8 11 5 5 10 8 8 14 9 9 15 6 6 12 13 13 14 10 10 20 11 11 21 12 12 12 26 26 27 13 13 13 29 29 30 7 7 16 17 17 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">11 22 22 2 14 14 4 20 20 10 12 12 8 13 13 11 16 16 10 17 17 14 18 18 15 19 19 12 15 15 14 23 23 20 24 24 21 25 25 26 27 28 27 28 28 29 30 31 30 31 31 16 21 21 20 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">110.8326 124.9969 124.1705 122.3265 118.8347 118.8388 122.0824 118.9575 118.9601 107.3696 118.5545 134.0758 107.2174 130.0352 122.7474 107.3686 134.0752 118.5563 107.2118 130.039 122.7492 119.3571 121.6374 119.0055 117.6269 122.7735 119.5995 120.7672 118.4997 120.733 120.9809 117.6297 121.3894 119.3574 122.3663 118.2763 117.6275 121.3993 120.9732 111.4173 111.419 114.3246 112.8901 103.145 103.1761 110.057 110.0541 112.686 108.7215 107.5907 107.6093 119.5651 119.7091 120.7258 120.9839 117.2848 121.7314</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="80">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="80">11 11 22 22 9 9 22 22 1 1 2 2 3 3 4 4 10 10 12 12 9 9 12 12 9 9 10 10 5 5 8 8 8 8 16 16 8 8 11 11 5 5 10 10 8 8 18 18 8 8 8 14 14 14 9 9 19 19 9 9 9 15 15 15 6 6 12 12 10 10 24 24 11 11 25 25 7 7 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="80">5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="80">9 9 9 9 11 11 11 11 14 14 14 14 20 20 20 20 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 16 16 16 16 17 17 17 17 14 14 14 14 18 18 18 18 18 18 15 15 15 15 19 19 19 19 19 19 15 15 15 15 20 20 20 20 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="80">8 13 8 13 10 17 10 17 12 15 12 15 16 21 16 21 5 13 5 13 11 16 11 16 14 18 14 18 15 19 15 19 5 17 5 17 20 24 20 24 21 25 21 25 6 15 6 15 26 27 28 26 27 28 14 23 14 23 29 30 31 29 30 31 13 23 13 23 7 21 7 21 20 32 20 32 17 32 17 32</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="80">0.0 -179.9996 -179.9934 0.007 0.0005 -179.9973 179.994 -0.0038 -179.9206 0.0054 0.055 179.9811 179.9943 -0.001 -0.0214 179.9834 -0.0004 179.9992 179.9965 -0.0039 0.0007 -179.991 -179.9955 0.0128 -0.0008 179.976 179.9952 -0.0281 -179.9965 -0.0011 0.004 179.9994 -0.0007 179.9973 179.9925 -0.0095 -179.9952 0.0109 0.0138 -179.98 179.998 0.0057 0.0005 -179.9918 179.9296 0.0052 -0.0478 -179.9722 116.5439 -116.3939 0.0955 -63.4793 63.583 -179.9276 0.0006 -179.9954 -179.995 0.0091 120.2223 -119.9746 0.1346 -59.7824 60.0207 -179.87 -179.9312 0.0646 -0.0051 179.9907 179.9953 -0.0095 -0.0106 179.9846 0.0043 -179.9967 179.9966 -0.0043 179.9955 -0.0036 0.0003 -179.9988</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="80">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">181</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">192</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 11026 NPrTT= 57765 LenC2= 9561 LenP2D= 31364.</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= 232 RedAO= T EigKep= 1.93D-04 NBF= 232</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 7 out of a maximum of 181</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="90">0.00772 0.00858 0.01377 0.01401 0.01420 0.01474 0.01605 0.01870 0.01911 0.01924 0.01939 0.01975 0.02014 0.02023 0.02038 0.02047 0.02079 0.02097 0.02102 0.02109 0.02138 0.02140 0.02156 0.02157 0.06320 0.07011 0.07060 0.07293 0.09783 0.14037 0.15889 0.15991 0.16000 0.16000 0.16000 0.16000 0.16007 0.16009 0.16017 0.16093 0.21854 0.22491 0.23349 0.23807 0.23922 0.24762 0.24928 0.24956 0.25000 0.25000 0.25000 0.25000 0.25001 0.25912 0.28661 0.31324 0.32832 0.33886 0.34130 0.34176 0.34230 0.34369 0.34951 0.35026 0.35089 0.35432 0.36193 0.37545 0.38014 0.39026 0.41018 0.41234 0.41602 0.42947 0.44116 0.44355 0.44920 0.45342 0.45605 0.45882 0.46091 0.46375 0.47288 0.47341 0.49449 0.70986 0.74507 0.81262 0.81621 0.82469</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.65471400D-06.</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">0.00102634 0.00000064</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000079 0.00000063</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="171">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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="171">2.44917 2.44421 2.44382 2.44457 2.64484 2.63379 1.92329 2.80581 2.79443 2.72667 2.78766 2.69442 2.67519 2.72985 2.66810 2.66819 2.70356 2.86145 2.64827 2.86850 2.68740 2.06608 2.66732 2.06001 2.65062 2.06811 2.08485 2.08488 2.06910 2.08779 2.08785 2.08621 2.68287 2.06456 1.92049 2.18070 2.18200 2.13644 2.05966 2.08708 2.15996 2.05964 2.06359 1.85030 2.10157 2.33131 1.89891 2.22351 2.16077 1.86250 2.36671 2.05398 1.89257 2.23803 2.15258 2.00760 2.11432 2.16127 2.01305 2.15195 2.11818 2.12962 1.99956 2.15401 2.12938 2.10507 2.04874 2.06838 2.16456 2.05024 2.06064 2.11646 2.10608 1.94203 1.94206 1.94525 1.83466 1.89792 1.89795 1.93607 1.93614 1.97624 1.87084 1.86978 1.86988 2.06345 2.06732 2.15242 2.07837 2.12733 2.07749 0.00011 -3.14152 -3.14148 0.00008 -0.00004 3.14150 3.14154 -0.00009 3.14044 -0.00120 0.00052 -3.14112 3.14099 -0.00057 0.00054 -3.14102 -0.00013 3.14150 3.14143 -0.00013 0.00010 -3.14134 -3.14145 0.00029 0.00023 -3.14121 -3.14140 0.00034 3.14159 -0.00012 -0.00005 3.14143 -0.00004 -3.14159 3.14143 -0.00012 3.14154 0.00001 0.00012 -3.14141 -3.14150 0.00007 0.00005 -3.14157 3.14135 -0.00019 -0.00040 3.14125 2.12270 -2.12079 0.00099 -1.01873 1.02096 -3.14045 0.00010 -3.14145 -3.14138 0.00026 2.10675 -2.09918 0.00388 -1.03497 1.04229 -3.13784 -3.14152 0.00003 0.00002 3.14157 3.14157 -0.00005 -0.00009 3.14148 0.00002 3.14159 -3.14154 0.00002 3.14154 -0.00002 -0.00002 -3.14159</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="171">-0.00002 0.00016 0.00000 -0.00001 0.00008 0.00008 0.00002 -0.00003 0.00013 0.00017 0.00026 0.00028 0.00006 0.00015 0.00008 0.00009 0.00020 0.00002 -0.00013 0.00004 0.00011 0.00007 0.00001 0.00000 -0.00006 0.00001 -0.00001 0.00000 0.00008 0.00003 0.00003 0.00003 0.00005 0.00003 -0.00002 0.00002 0.00000 0.00020 -0.00031 0.00011 0.00012 -0.00005 -0.00007 -0.00009 -0.00009 0.00017 0.00008 -0.00013 0.00005 -0.00001 0.00013 -0.00012 0.00004 -0.00008 0.00004 -0.00003 0.00000 0.00003 0.00002 0.00000 -0.00002 0.00042 -0.00038 -0.00004 0.00008 -0.00010 0.00002 0.00007 -0.00002 -0.00005 0.00000 0.00001 -0.00001 0.00002 0.00003 0.00002 0.00004 -0.00006 -0.00006 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00006 0.00005 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 0.00008 -0.00008 -0.00009 0.00006 0.00006 -0.00006 -0.00006 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 -0.00004 0.00004 0.00000 -0.00004 0.00004 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</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="171">0.00024 0.00001 0.00027 0.00030 -0.00002 -0.00001 0.00003 0.00006 -0.00036 0.00054 0.00038 -0.00022 -0.00015 0.00025 -0.00014 0.00000 0.00022 0.00035 0.00004 0.00014 -0.00010 0.00007 0.00003 0.00004 0.00002 0.00000 -0.00014 -0.00013 0.00036 0.00000 0.00000 0.00006 -0.00002 0.00001 0.00003 0.00006 -0.00010 0.00017 -0.00052 0.00033 0.00008 -0.00004 -0.00005 -0.00023 -0.00013 0.00037 0.00011 -0.00001 -0.00011 0.00001 0.00006 -0.00007 0.00008 0.00005 -0.00013 0.00023 0.00008 -0.00031 0.00012 0.00008 -0.00020 0.00065 -0.00047 -0.00019 0.00008 -0.00047 0.00039 0.00026 -0.00037 0.00011 0.00007 0.00014 -0.00021 0.00004 0.00004 -0.00020 0.00103 -0.00043 -0.00044 -0.00008 -0.00008 -0.00012 0.00020 0.00006 0.00005 0.00010 0.00015 -0.00025 0.00012 -0.00046 0.00034 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00085 0.00082 -0.00064 -0.00066 0.00061 0.00060 -0.00063 -0.00063 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00069 0.00065 -0.00003 -0.00070 0.00064 -0.00003 0.00002 0.00000 0.00000 -0.00001 -0.00028 -0.00013 -0.00021 -0.00027 -0.00012 -0.00020 0.00000 0.00002 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="171">-0.00019 0.00016 -0.00022 -0.00026 0.00016 0.00017 0.00000 -0.00006 0.00059 -0.00014 0.00019 0.00073 0.00028 0.00007 0.00029 0.00019 0.00008 -0.00030 -0.00026 0.00002 0.00037 0.00006 0.00003 -0.00003 -0.00010 0.00002 0.00014 0.00013 -0.00013 0.00006 0.00007 0.00003 0.00013 0.00005 -0.00011 0.00004 0.00007 0.00052 -0.00016 -0.00035 0.00026 -0.00012 -0.00014 0.00000 -0.00017 0.00017 0.00011 -0.00036 0.00025 -0.00003 0.00031 -0.00028 0.00003 -0.00030 0.00027 -0.00011 0.00008 0.00003 -0.00011 -0.00002 0.00014 0.00020 -0.00022 0.00002 0.00011 -0.00004 -0.00007 0.00001 0.00026 -0.00028 -0.00006 -0.00010 0.00016 0.00013 0.00014 0.00018 -0.00036 -0.00007 -0.00005 0.00012 0.00013 0.00005 -0.00015 -0.00010 -0.00008 -0.00009 -0.00008 0.00017 -0.00010 0.00011 -0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00037 0.00034 -0.00077 -0.00079 -0.00052 -0.00051 0.00055 0.00056 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00001 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00001 0.00019 -0.00009 0.00006 0.00021 -0.00007 0.00008 0.00001 -0.00001 0.00004 0.00002 0.00064 0.00062 0.00064 0.00061 0.00059 0.00061 -0.00001 0.00001 -0.00003 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="171">0.00005 0.00017 0.00005 0.00004 0.00014 0.00016 0.00003 0.00000 0.00023 0.00041 0.00057 0.00050 0.00013 0.00032 0.00015 0.00019 0.00030 0.00005 -0.00022 0.00016 0.00026 0.00013 0.00005 0.00002 -0.00008 0.00002 0.00000 0.00000 0.00023 0.00007 0.00008 0.00009 0.00011 0.00006 -0.00008 0.00011 -0.00002 0.00070 -0.00068 -0.00002 0.00034 -0.00015 -0.00019 -0.00023 -0.00030 0.00053 0.00022 -0.00037 0.00015 -0.00002 0.00037 -0.00035 0.00011 -0.00024 0.00013 0.00012 0.00016 -0.00028 0.00000 0.00006 -0.00006 0.00085 -0.00069 -0.00016 0.00019 -0.00051 0.00032 0.00028 -0.00011 -0.00017 0.00000 0.00005 -0.00005 0.00017 0.00018 -0.00002 0.00067 -0.00050 -0.00049 0.00004 0.00005 -0.00007 0.00005 -0.00004 -0.00003 0.00001 0.00007 -0.00008 0.00002 -0.00035 0.00033 0.00002 0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00121 0.00117 -0.00141 -0.00145 0.00009 0.00009 -0.00008 -0.00008 -0.00002 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00000 -0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00001 0.00004 -0.00050 0.00056 0.00003 -0.00048 0.00057 0.00005 0.00003 -0.00001 0.00004 0.00000 0.00036 0.00048 0.00043 0.00034 0.00046 0.00042 -0.00001 0.00003 -0.00005 -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</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="171">2.44922 2.44437 2.44387 2.44461 2.64498 2.63396 1.92333 2.80581 2.79465 2.72708 2.78823 2.69492 2.67532 2.73017 2.66825 2.66838 2.70386 2.86150 2.64805 2.86866 2.68766 2.06621 2.66737 2.06003 2.65054 2.06813 2.08485 2.08488 2.06933 2.08786 2.08792 2.08631 2.68298 2.06462 1.92041 2.18081 2.18197 2.13714 2.05898 2.08706 2.16030 2.05949 2.06340 1.85007 2.10127 2.33184 1.89913 2.22314 2.16091 1.86248 2.36708 2.05362 1.89269 2.23778 2.15272 2.00772 2.11448 2.16098 2.01305 2.15201 2.11812 2.13047 1.99887 2.15384 2.12957 2.10456 2.04906 2.06865 2.16445 2.05008 2.06065 2.11651 2.10603 1.94221 1.94224 1.94523 1.83533 1.89742 1.89746 1.93611 1.93619 1.97617 1.87089 1.86973 1.86985 2.06346 2.06739 2.15233 2.07840 2.12698 2.07781 0.00013 -3.14152 -3.14146 0.00008 -0.00005 3.14150 3.14154 -0.00010 -3.14153 -0.00003 -0.00089 3.14061 3.14108 -0.00049 0.00046 -3.14110 -0.00015 3.14149 3.14142 -0.00013 0.00012 -3.14132 -3.14145 0.00030 0.00021 -3.14122 -3.14141 0.00034 -3.14158 -0.00012 -0.00005 3.14141 -0.00005 3.14159 3.14143 -0.00012 3.14155 0.00002 0.00012 -3.14141 -3.14150 0.00007 0.00005 -3.14157 3.14135 -0.00014 -0.00041 3.14129 2.12220 -2.12023 0.00102 -1.01922 1.02154 -3.14039 0.00013 -3.14146 -3.14134 0.00026 2.10711 -2.09870 0.00431 -1.03462 1.04276 -3.13742 -3.14153 0.00006 -0.00003 3.14155 3.14156 -0.00005 -0.00008 3.14148 0.00003 3.14159 -3.14154 0.00002 3.14154 -0.00002 -0.00002 -3.14159</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000419 0.000079 0.005239 0.001026</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">-1.421119e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="34">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="34">1 2 3 4 5 5 5 6 7 8 8 8 9 10 10 11 12 12 13 13 14 15 16 16 17 17 18 18 18 19 19 19 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="34">6 6 7 7 9 11 22 14 20 9 10 12 13 11 16 17 14 18 15 19 15 23 20 24 21 25 26 27 28 29 30 31 21 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="34">1.296 1.2934 1.2932 1.2936 1.3996 1.3937 1.0178 1.4848 1.4787 1.4429 1.4752 1.4258 1.4157 1.4446 1.4119 1.4119 1.4307 1.5142 1.4014 1.5179 1.4221 1.0933 1.4115 1.0901 1.4026 1.0944 1.1033 1.1033 1.0949 1.1048 1.1048 1.104 1.4197 1.0925</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="34">-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0003|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-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="57">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="57">9 9 11 1 1 2 3 3 4 9 9 10 5 5 8 8 8 11 5 5 10 8 8 14 9 9 15 6 6 12 13 13 14 10 10 20 11 11 21 12 12 12 26 26 27 13 13 13 29 29 30 7 7 16 17 17 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="57">5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="57">11 22 22 2 14 14 4 20 20 10 12 12 8 13 13 11 16 16 10 17 17 14 18 18 15 19 19 12 15 15 14 23 23 20 24 24 21 25 25 26 27 28 27 28 28 29 30 31 30 31 31 16 21 21 20 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="57">110.0359 124.9449 125.0192 122.4092 118.0097 119.5811 123.7566 118.0086 118.2347 106.0146 120.4113 133.5741 108.7998 127.3975 123.8027 106.7133 135.6025 117.6843 108.4365 128.2295 123.334 115.0269 121.1417 123.8315 115.3394 123.2979 121.3627 122.0185 114.5661 123.4154 122.0043 120.6113 117.3844 118.5094 124.0203 117.4704 118.0661 121.2642 120.6697 111.2704 111.272 111.4549 105.1184 108.7427 108.7446 110.9285 110.9327 113.23 107.1914 107.1303 107.1363 118.2269 118.4487 123.3244 119.0819 121.887 119.0311</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="57">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0004|-DE/DX =   -0.0004|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="79">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="79">11 11 22 22 9 9 22 22 1 1 2 2 3 3 4 4 10 10 12 12 9 9 12 12 9 9 10 10 5 5 8 8 8 8 16 16 8 8 11 11 5 5 10 10 8 8 18 18 8 8 8 14 14 14 9 9 19 19 9 9 9 15 15 15 6 6 12 12 10 10 24 24 11 11 25 25 7 7 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="79">9 9 9 9 11 11 11 11 14 14 14 14 20 20 20 20 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 16 16 16 16 17 17 17 17 14 14 14 14 18 18 18 18 18 18 15 15 15 15 19 19 19 19 19 19 15 15 15 15 20 20 20 20 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="79">8 13 8 13 10 17 10 17 12 15 12 15 16 21 16 21 5 13 5 13 11 16 11 16 14 18 14 18 15 19 15 19 5 17 5 17 20 24 20 24 21 25 21 25 6 15 6 15 26 27 28 26 27 28 14 23 14 23 29 30 31 29 30 31 13 23 13 23 7 21 7 21 20 32 20 32 17 32 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="79">0.0064 -179.9957 -179.9933 0.0046 -0.0025 179.995 179.9972 -0.0054 -180.0658 -0.0689 0.0299 180.0268 179.9656 -0.0329 0.0311 -179.9675 -0.0075 179.9945 179.9907 -0.0073 0.006 -179.9853 -179.992 0.0168 0.0134 -179.9782 -179.9889 0.0195 -180.0003 -0.0069 -0.0027 179.9907 -0.0023 180.0001 179.9908 -0.0068 179.9973 0.0009 0.0068 -179.9896 -179.9945 0.0041 0.0026 -179.9988 179.9859 -0.0107 -0.0228 179.9806 121.6218 -121.5124 0.0565 -58.369 58.4968 -179.9343 0.0057 -179.9917 -179.9878 0.0148 120.7077 -120.274 0.2223 -59.2993 59.719 -179.7847 -179.9957 0.0018 0.0011 179.9986 179.9985 -0.0031 -0.0049 179.9936 0.0014 180.0 -179.9972 0.0014 179.9973 -0.0013 -0.0012</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="79">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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="-4.9950"
                                 y3="-1.3361"
                                 z3="-0.0015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.3742"
                                 y3="-2.8167"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.5106"
                                 y3="-0.8178"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.0236"
                                 y3="-2.4327"
                                 z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.0805"
                                 y3="2.3506"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.7770"
                                 y3="-1.6302"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.3203"
                                 y3="-1.2138"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.5206"
                                 y3="0.2034"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.0079"
                                 y3="1.5105"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.9084"
                                 y3="0.2802"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.2528"
                                 y3="1.6321"
                                 z3="-0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.4462"
                                 y3="-0.8614"
                                 z3="0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.3754"
                                 y3="1.8087"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.8168"
                                 y3="-0.5790"
                                 z3="0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.2723"
                                 y3="0.7371"
                                 z3="0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.9427"
                                 y3="-0.6792"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.5804"
                                 y3="2.0752"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.9987"
                                 y3="-2.2926"
                                 z3="0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.8975"
                                 y3="3.2072"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.2753"
                                 y3="-0.2515"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.5870"
                                 y3="1.1060"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.0335"
                                 y3="3.3598"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.3360"
                                 y3="0.9690"
                                 z3="0.0006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.7466"
                                 y3="-1.7391"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.8234"
                                 y3="3.1326"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.3140"
                                 y3="-2.8107"
                                 z3="0.9133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.3126"
                                 y3="-2.8099"
                                 z3="-0.9134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.0709"
                                 y3="-2.4232"
                                 z3="0.0015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.5141"
                                 y3="3.3778"
                                 z3="-0.8889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.5102"
                                 y3="3.3794"
                                 z3="0.8911">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.0999"
                                 y3="3.9551"
                                 z3="-0.0026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.6169"
                                 y3="1.4566"
                                 z3="-0.0004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 11 N 3 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">274.16749999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H11N3O4/c1-7-5-12(17(20)21)8(2)13-10-6-9(16(18)19)3-4-11(10)15-14(7)13/h3-6,15H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,21,17,15,16,13,12,20,10,11,14,8,9,5,7,6,3,4,1,2/E:(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1/rA:32O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;;;;s1s2;s3s4;;s5s8;s8;s5s10;s8;s9;s6s12;s13s14;s10;s11;s12;s13;s7s16;s17s20;s5;s15;s16;s17;s18;s18;s18;s19;s19;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.195261 0.000000 10.518378 9.106880 0.000000 9.085025 7.407760 2.195238 0.000000 6.273154 6.215782 6.286871 6.199032 0.000000 1.253005 1.253008 9.323063 7.841771 5.543201 0.000000 9.316103 7.859683 1.254444 1.254491 5.539030 8.108000 0.000000 4.731841 4.155001 6.117044 5.253454 2.229751 3.737142 5.044083 0.000000 4.898990 4.931940 6.921837 6.392560 1.374912 4.187113 5.984273 1.394981 0.000000 6.120667 5.285022 4.731369 4.130895 2.229793 5.059901 3.724661 1.431062 2.277245 0.000000 6.917024 6.418797 4.912318 4.919343 1.374965 5.995122 4.184340 2.277308 2.263968 1.395079 0.000000 3.580409 2.745976 6.956937 5.691019 3.556369 2.454319 5.777258 1.410863 2.412057 2.616752 3.674526 0.000000 4.092930 4.732011 8.311889 7.677023 2.514975 3.713558 7.346285 2.453013 1.399635 3.622106 3.632495 2.827162 0.000000 2.306027 2.306078 8.330823 7.087120 4.120304 1.423730 7.165275 2.425837 2.763717 3.823001 4.631480 1.399391 2.428157 0.000000 2.695526 3.555261 8.919476 7.954734 3.720840 2.420502 7.839234 2.802979 2.392834 4.205593 4.612760 2.426900 1.397411 1.392695 0.000000 6.968730 5.730474 3.570591 2.721196 3.556329 5.798221 2.436961 2.616645 3.674347 1.410753 2.412068 3.393794 4.983536 4.760555 5.403900 0.000000 8.308048 7.706358 4.117708 4.733285 2.515024 7.358432 3.720857 3.622132 3.632462 2.453082 1.399593 4.983686 4.962960 6.014528 6.003716 2.827257 0.000000 4.109174 2.432629 6.674281 5.024254 4.766968 2.856173 5.427299 2.541377 3.803111 3.202551 4.524657 1.499530 4.326195 2.498382 3.787920 3.354831 5.646914 0.000000 5.004107 6.042732 9.321844 8.928051 3.098749 4.916702 8.464153 3.830466 2.539563 4.801271 4.439136 4.319697 1.492780 3.787060 2.498373 6.207386 5.593640 5.818354 0.000000 8.341116 7.127138 2.305919 2.305989 4.120397 7.185802 1.420580 3.823060 4.631463 2.425886 2.763776 4.760729 6.014552 6.100897 6.621812 1.399554 2.428254 4.736366 7.075738 0.000000 8.922700 7.990362 2.720523 3.565532 3.720829 7.855908 2.432941 4.205599 4.612670 2.803006 2.392754 5.404051 6.003666 6.621773 6.869213 2.427069 1.397352 5.707813 6.816435 1.392826 0.000000 6.880210 7.054188 6.888466 7.033772 1.010294 6.278536 6.268530 3.204667 2.122363 3.201466 2.114625 4.473035 2.865085 4.861929 4.219819 4.467501 2.852525 5.745874 2.934970 4.852912 4.207966 0.000000 2.397451 3.905968 10.007407 9.025213 4.627558 2.658632 8.927270 3.891455 3.371865 5.289440 5.628000 3.420717 2.132850 2.168934 1.088685 6.491428 7.004304 4.666434 2.660606 7.708535 7.924184 4.980809 0.000000 6.753635 5.232955 3.875112 2.380296 4.416054 5.524673 2.626761 2.985549 4.259950 2.186356 3.407173 3.311243 5.438545 4.708551 5.596510 1.077888 3.904370 2.800542 6.784803 2.133044 3.388461 5.378986 6.658215 0.000000 9.005368 8.590950 4.777730 5.693246 2.852196 8.139382 4.596945 4.445509 4.160537 3.435609 2.172161 5.846497 5.364721 6.751876 6.549502 3.912218 1.084963 6.636358 5.721386 3.414139 2.165685 2.799136 7.479183 4.989284 0.000000 4.069529 2.253691 7.168088 5.428282 5.423848 2.880005 5.927033 3.247746 4.427234 3.914928 5.211662 2.156406 4.826922 2.841015 4.153895 3.997937 6.314524 1.096006 6.289412 5.333430 6.339953 6.381653 4.924595 3.368961 7.299036 0.000000 4.069855 2.254771 7.166469 5.427001 5.422677 2.880780 5.925472 3.246858 4.426418 3.913571 5.210238 2.156404 4.826559 2.841738 4.154158 3.996393 6.312941 1.095976 6.289014 5.331825 6.338305 6.380512 4.925082 3.367408 7.297478 1.826701 0.000000 5.181229 3.467500 5.671653 3.952712 4.773810 3.928764 4.418150 2.692378 4.078947 2.830155 4.224020 2.177341 4.888084 3.426352 4.600487 2.558354 5.151038 1.077544 6.364967 3.870977 4.981788 5.783121 5.561276 1.809963 6.200256 1.702787 1.703130 0.000000 5.020099 6.259474 9.991891 9.558749 3.842665 5.093031 9.124176 4.452924 3.249334 5.472107 5.153697 4.799835 2.132888 4.115123 2.796958 6.857555 6.295167 6.266700 1.095191 7.749693 7.508416 3.657239 2.696117 7.392401 6.404161 6.810719 6.567711 6.877255 0.000000 5.023675 6.261369 9.989290 9.556777 3.840048 5.095262 9.121867 4.451765 3.247795 5.470187 5.151082 4.799718 2.132738 4.116089 2.798452 6.855685 6.292147 6.266782 1.095040 7.747302 7.505544 3.654147 2.699067 7.391023 6.400809 6.568190 6.811248 6.876469 1.780005 0.000000 6.031451 6.890655 8.983334 8.848799 2.707133 5.831659 8.242360 4.070559 2.677413 4.749186 4.078840 4.860659 2.164010 4.590427 3.424917 6.149745 5.043732 6.344005 1.093402 6.825560 6.360677 2.214900 3.730542 6.871643 4.991532 6.872595 6.871290 6.737589 1.766002 1.766091 0.000000 10.009385 9.061941 2.443685 3.934293 4.623652 8.943483 2.686821 5.288139 5.625058 3.890616 3.368675 6.491094 7.001159 7.707371 7.921942 3.422424 2.128379 6.752145 7.715621 2.171980 1.087940 4.962834 8.966168 4.295477 2.454713 7.363442 7.361763 5.976535 8.402000 8.398910 7.166443 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5846328 0.1833461 0.1398275</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-14.21203 -14.08363 -9.98388 -9.97893 -9.97453 -9.96835 -9.95582 -9.94891 -9.94740 -9.94582 -9.94555 -9.94392 -9.94170 -9.93476 -9.92357 -9.89538 -1.14450 -1.14253 -0.97386 -0.97252 -0.96354 -0.83782 -0.83361 -0.77820 -0.77100 -0.75181 -0.71693 -0.69481 -0.67165 -0.66598 -0.62038 -0.61246 -0.57993 -0.55886 -0.55116 -0.51893 -0.50242 -0.49088 -0.49076 -0.49007 -0.48633 -0.46884 -0.45531 -0.44210 -0.43962 -0.43348 -0.42650 -0.42178 -0.40768 -0.40541 -0.39326 -0.39228 -0.38492 -0.36881 -0.35767 -0.35149 -0.33852 -0.32871 -0.32795 -0.29233 -0.26929 -0.26798 -0.26397 -0.26038 -0.25246 -0.23700 -0.23424 -0.22551 -0.22393</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="158">-0.13254 -0.12049 -0.09503 -0.05169 -0.02453 -0.01853 0.01509 0.05786 0.07335 0.08008 0.08582 0.09160 0.10421 0.10777 0.11195 0.12172 0.12626 0.13107 0.13652 0.14012 0.15044 0.15663 0.15795 0.16998 0.18031 0.18102 0.18882 0.19288 0.20762 0.20814 0.21049 0.22520 0.22785 0.23193 0.23282 0.24417 0.24570 0.27485 0.27550 0.27605 0.28009 0.29421 0.29954 0.30118 0.30654 0.31286 0.31716 0.33411 0.34034 0.34682 0.34691 0.35939 0.36128 0.36782 0.37069 0.37296 0.37818 0.38551 0.39394 0.39477 0.40077 0.40751 0.42912 0.43900 0.44889 0.45723 0.46378 0.46575 0.48988 0.49384 0.50138 0.52914 0.53018 0.53753 0.54966 0.55896 0.56976 0.57479 0.59404 0.60151 0.60247 0.61127 0.62332 0.62851 0.64109 0.65618 0.66697 0.68295 0.69156 0.69378 0.70020 0.71334 0.73523 0.74033 0.75874 0.76984 0.78781 0.80356 0.80655 0.82623 0.87146 0.88134 0.88773 0.90571 0.92233 0.93473 0.94266 0.95414 0.96338 0.99995 1.00603 1.01740 1.04054 1.04743 1.05422 1.07778 1.09416 1.10969 1.14769 1.14977 1.15818 1.18252 1.22307 1.23056 1.27563 1.29178 1.33565 1.35509 1.37569 1.39208 1.40826 1.48587 1.50785 1.56461 1.62446 1.79505 1.81681 22.24373 22.42809 22.53083 22.54997 22.55497 22.59969 22.60955 22.64232 22.66465 22.69321 22.71279 22.74272 22.79197 22.83579 31.35211 31.35871 31.49134 41.46677 41.48317 41.58765 41.59990</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="232">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                            size="232">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="232">1.13265 0.85890 0.98353 0.91605 0.92402 1.35148 1.05235 0.19345 0.42522 0.36845 1.13265 0.85888 0.98338 0.92495 1.34130 0.94772 1.04348 0.38766 0.19716 0.37415 1.13267 0.85889 0.98483 0.91876 0.94492 1.33261 1.04545 0.20406 0.41722 0.36489 1.13266 0.85890 0.98452 0.91906 1.35193 0.92404 1.04815 0.42845 0.19207 0.36557 1.15904 0.83112 0.82479 0.72084 0.98097 1.01055 1.16596 0.10472 0.16218 0.45232 1.15951 0.83050 0.89545 0.58947 0.99287 0.99574 0.98522 0.09924 0.12257 0.30877 1.15951 0.83050 0.89641 0.58684 0.99805 0.99242 0.98288 0.11303 0.10813 0.30667 1.17417 0.81367 0.74679 0.43325 0.91913 0.92396 0.83617 -0.13411 -0.02770 0.23203 1.17426 0.81368 0.76332 0.30784 0.91418 0.89745 0.81836 0.04929 0.13626 0.19696 1.17420 0.81370 0.74931 0.41983 0.92746 0.92058 0.82248 -0.13960 -0.15007 0.21875 1.17428 0.81377 0.76603 0.29297 0.90032 0.91288 0.81043 -0.06128 0.00647 0.19292 1.17435 0.81375 0.75706 0.39802 0.91726 0.93621 0.74245 -0.07767 -0.01560 0.17385 1.17427 0.81393 0.74963 0.34717 0.90816 0.92194 0.79883 -0.26454 -0.14124 0.21820 1.17420 0.81380 0.75758 0.34311 0.89357 0.87292 0.87956 -0.10587 -0.10198 0.22292 1.17430 0.81391 0.74812 0.61676 0.96782 0.91601 0.76056 0.17914 0.19641 0.21549 1.17432 0.81385 0.75075 0.59091 0.91222 0.98145 0.73802 0.13704 0.21999 0.20276 1.17427 0.81410 0.74383 0.54234 0.90619 0.95037 0.79748 -0.00569 0.16831 0.24811 1.17411 0.81418 0.72435 0.72023 0.94744 0.87477 0.94056 0.22502 0.13286 0.25159 1.17413 0.81428 0.72380 0.71720 0.93376 0.88398 0.94408 0.22267 0.14772 0.23690 1.17423 0.81388 0.76196 0.33525 0.87622 0.88785 0.87192 -0.12562 -0.19695 0.22562 1.17434 0.81400 0.75288 0.58399 0.97116 0.91342 0.74742 0.14392 0.08869 0.21222 0.49551 0.19090 0.50946 0.19736 0.51501 0.19289 0.51719 0.23233 0.50750 0.23053 0.50751 0.23056 0.53039 0.23446 0.51029 0.23685 0.51035 0.23671 0.51857 0.28499 0.50957 0.19831</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.9967 9.2015 0.0018</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.2553</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-165.5076 -112.0688 -119.7555</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-1.7707 -0.0158 -0.0042</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-33.0637 20.3752 12.6885 -1.7707 -0.0158 -0.0042</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-37.9459 97.2501 -0.0002 6.4667 152.4357 0.0725 -0.6171 -12.7249 0.0014 0.0250</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8240.7796 -2181.3889 -131.1327 26.5853 -0.3257 17.0337 -0.0321 0.0143 0.0515 -1657.8417 -1091.5852 -397.8976 -0.1081 -0.0891 4.3194</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="-5.151937"
                                 y3="-1.185736"
                                 z3="0.000506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.626768"
                                 y3="-2.866037"
                                 z3="0.000151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.642009"
                                 y3="-0.720743"
                                 z3="-0.000756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.144839"
                                 y3="-2.442218"
                                 z3="-0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.072804"
                                 y3="2.354285"
                                 z3="0.000071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.926558"
                                 y3="-1.607841"
                                 z3="-0.000504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.433561"
                                 y3="-1.18124"
                                 z3="-0.000127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.541456"
                                 y3="0.126042"
                                 z3="0.000035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.024606"
                                 y3="1.485639"
                                 z3="-0.000081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.930881"
                                 y3="0.217351"
                                 z3="0.000083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.25988"
                                 y3="1.623962"
                                 z3="0.000137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.458443"
                                 y3="-0.965798"
                                 z3="0.000118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.396762"
                                 y3="1.833853"
                                 z3="-0.00027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.840366"
                                 y3="-0.595551"
                                 z3="-0.000226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.289652"
                                 y3="0.753722"
                                 z3="-0.000401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.998894"
                                 y3="-0.706123"
                                 z3="-0.000066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.585242"
                                 y3="2.110798"
                                 z3="0.00019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.969639"
                                 y3="-2.398947"
                                 z3="0.000733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.892422"
                                 y3="3.268593"
                                 z3="-0.000184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.319763"
                                 y3="-0.20854"
                                 z3="-0.000006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.631462"
                                 y3="1.176536"
                                 z3="0.000132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.012121"
                                 y3="3.370238"
                                 z3="0.00013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.36961"
                                 y3="0.924142"
                                 z3="-0.000687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.869281"
                                 y3="-1.7885"
                                 z3="-0.000282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.795838"
                                 y3="3.184739"
                                 z3="0.00025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.35089"
                                 y3="-2.951472"
                                 z3="0.876255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.348772"
                                 y3="-2.951538"
                                 z3="-0.875688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.124132"
                                 y3="-2.449035"
                                 z3="0.002082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.519212"
                                 y3="3.469637"
                                 z3="-0.887496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.513175"
                                 y3="3.471707"
                                 z3="0.890929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.075744"
                                 y3="4.011417"
                                 z3="-0.003895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.679806"
                                 y3="1.484057"
                                 z3="0.000168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 11 N 3 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">274.16749999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H11N3O4/c1-7-5-12(17(20)21)8(2)13-10-6-9(16(18)19)3-4-11(10)15-14(7)13/h3-6,15H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,21,17,15,16,13,12,20,10,11,14,8,9,5,7,6,3,4,1,2/E:(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1/rA:32O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;;;;s1s2;s3s4;;s5s8;s8;s5s10;s8;s9;s6s12;s13s14;s10;s11;s12;s13;s7s16;s17s20;s5;s15;s16;s17;s18;s18;s18;s19;s19;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.269262 0.000000 10.803957 9.513806 0.000000 9.381300 7.783155 2.281445 0.000000 6.311075 6.398327 6.361749 6.291892 0.000000 1.296043 1.293418 9.609600 8.114410 5.629684 0.000000 9.585500 8.234528 1.293214 1.293609 5.613925 8.370997 0.000000 4.793464 4.297870 6.241177 5.343905 2.311359 3.803323 5.143908 0.000000 4.916412 5.070339 7.022241 6.492397 1.399590 4.241574 6.074853 1.442892 0.000000 6.242542 5.502676 4.803618 4.171670 2.302778 5.189031 3.771582 1.475165 2.330769 0.000000 7.000414 6.636220 4.969979 4.985660 1.393744 6.110949 4.235731 2.342771 2.288670 1.444575 0.000000 3.700037 2.883148 7.104679 5.794531 3.656182 2.550258 5.895942 1.425826 2.489530 2.666216 3.754482 0.000000 4.087653 4.858177 8.434916 7.815199 2.523808 3.766369 7.466198 2.521662 1.415651 3.699499 3.662661 2.952709 0.000000 2.385724 2.402818 8.483299 7.225183 4.145852 1.484771 7.297469 2.409499 2.761945 3.857864 4.662430 1.430662 2.469573 0.000000 2.688793 3.635423 9.052547 8.092322 3.723964 2.445942 7.961916 2.818964 2.380365 4.254479 4.632014 2.511986 1.401404 1.422110 0.000000 7.166897 6.026052 3.643144 2.760273 3.616064 5.993670 2.480593 2.673177 3.734350 1.411898 2.444471 3.467075 5.076739 4.840523 5.486334 0.000000 8.410177 7.959771 4.166707 4.812722 2.524209 7.498788 3.775421 3.703444 3.663580 2.514369 1.411946 5.081026 4.989696 6.063130 6.029596 2.877298 0.000000 4.354710 2.697871 6.821309 5.114661 4.866200 3.060919 5.538717 2.561038 3.884976 3.233727 4.599408 1.514215 4.466910 2.598434 3.914305 3.417286 5.742385 0.000000 4.994643 6.178426 9.420791 9.062913 3.102985 4.984882 8.571525 3.924623 2.582181 4.891597 4.466141 4.470610 1.517944 3.864495 2.546049 6.302645 5.598686 5.984823 0.000000 8.527873 7.437512 2.378062 2.381190 4.136522 7.380191 1.478747 3.875688 4.663023 2.426549 2.757024 4.837839 6.070423 6.172274 6.679095 1.411483 2.432869 4.816311 7.119107 0.000000 9.095517 8.308086 2.764411 3.654987 3.748485 8.054590 2.490476 4.303113 4.666316 2.865863 2.413419 5.522384 6.063955 6.710056 6.934016 2.491923 1.402648 5.827024 6.851113 1.419715 0.000000 6.886537 7.220294 6.959294 7.131900 1.017764 6.347792 6.345478 3.291087 2.150933 3.284025 2.146249 4.578620 2.857131 4.885097 4.212821 4.534753 2.864811 5.852124 2.906321 4.873207 4.232252 0.000000 2.250249 3.862288 10.145845 9.155775 4.666942 2.570454 9.051435 3.910464 3.391804 5.347407 5.672822 3.470845 2.172488 2.155935 1.093322 6.573858 7.055361 4.754233 2.771017 7.772350 8.005052 5.018262 0.000000 7.047044 5.600683 3.920915 2.367596 4.515529 5.798655 2.635203 3.078495 4.369734 2.214506 3.466449 3.427913 5.596479 4.858385 5.751303 1.090111 3.964483 2.903811 6.946079 2.144801 3.449162 5.482849 6.803102 0.000000 9.070181 8.823931 4.832544 5.786402 2.846853 8.255873 4.663037 4.526937 4.181235 3.504777 2.189793 5.943556 5.365444 6.786560 6.553093 3.971640 1.094395 6.734714 5.688878 3.433488 2.175120 2.789891 7.513584 5.058816 0.000000 4.281673 2.440181 7.392288 5.588540 5.562882 3.034489 6.112417 3.300611 4.534576 4.001948 5.340252 2.173036 4.976091 2.921835 4.272679 4.126812 6.472032 1.103256 6.467895 5.486939 6.529308 6.526056 4.990199 3.534165 7.457601 0.000000 4.283671 2.442063 7.390059 5.586092 5.562337 3.035861 6.110314 3.300023 4.534348 4.000706 5.339226 2.173069 4.976405 2.922663 4.273417 4.124982 6.470770 1.103273 6.468337 5.485077 6.527693 6.525637 4.991191 3.531977 7.456471 1.751945 0.000000 5.425203 3.774010 5.782211 4.020714 4.803594 4.137113 4.492047 2.659705 4.098934 2.785760 4.228384 2.168995 4.969713 3.496234 4.680980 2.559781 5.181615 1.094918 6.464585 3.902804 5.044415 5.820351 5.618901 1.865973 6.235176 1.786704 1.786739 0.000000 5.012667 6.398456 10.113039 9.719761 3.864500 5.170442 9.255522 4.564468 3.308597 5.582874 5.199435 4.970685 2.173212 4.215902 2.866326 6.976675 6.316549 6.459842 1.104811 7.815894 7.561635 3.642537 2.826508 7.580964 6.383503 7.003076 6.778085 7.006852 0.000000 5.016988 6.401045 10.108864 9.716740 3.860247 5.173717 9.251731 4.562705 3.306258 5.579792 5.195164 4.970605 2.173287 4.217750 2.869124 6.973596 6.311591 6.459614 1.104841 7.811980 7.556928 3.637517 2.831704 7.578580 6.378033 6.777383 7.004545 7.005372 1.778436 0.000000 6.039320 7.050182 9.053014 8.963540 2.713366 5.916214 8.326750 4.177343 2.735774 4.840945 4.101993 5.015351 2.201102 4.669991 3.476515 6.233608 5.033603 6.505095 1.103976 6.849784 6.372500 2.184103 3.846180 7.014434 4.941227 7.055629 7.054874 6.824729 1.777041 1.777134 0.000000 10.187785 9.376699 2.405614 3.962552 4.688472 9.144908 2.676648 5.394977 5.704412 3.957143 3.422786 6.609076 7.085208 7.802420 8.002852 3.461817 2.186322 6.855213 7.779666 2.171313 1.092518 5.034378 9.066721 4.313778 2.538041 7.537289 7.535607 6.018586 8.482592 8.477567 7.212837 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5741465 0.1745145 0.1340578</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= 223 224 224 224 224 MxSgAt= 32 MxSgA2= 32.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 11026 NPrTT= 57765 LenC2= 9489 LenP2D= 30989.</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= 232 RedAO= T EigKep= 2.23D-04 NBF= 232</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232</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= 222 223 223 223 223 MxSgAt= 32 MxSgA2= 32.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.28715264725</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.48792663733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.200773990087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.78989004486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.301963407529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.79702105509</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007131010228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.80669827081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009677215720</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.83885511743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032156846623</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.84056308242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001707964987</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.84062830148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065219062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.84074316572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000114864234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.84076193992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018774202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.84071960391</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000042336006</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.84071950336</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000100557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.84071983033</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000326970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.84071992133</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000091007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.84071993799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000016660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.84071994460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006609</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.84071994485</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.84071994490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.84071994488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000015</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">-1003.84071994</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.001072908923e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.538462278570e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.936331580383e+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=371777792.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      183334 IEndB=      183334 NGot=  2818572288 MDV=  2453119049</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2453119049 LenY=  2453064784</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=  27028 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">-3.92146418e-01 3.62014232e+00 7.10724461e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="32">8 8 8 8 7 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.053259430 0.018713807 -0.000031192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003822513 -0.051878345 0.000007182</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.047762300 0.022987246 -0.000023053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018640946 -0.050169981 0.000006003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000908489 0.033754980 -0.000005422</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005122148 0.007824974 0.000008999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001300098 0.000501758 0.000028114</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019670623 -0.032518118 0.000030910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010744321 0.010280728 0.000002803</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020231837 -0.040380968 -0.000011902</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009206995 0.019563050 0.000001300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018392680 -0.023179263 -0.000012515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007071171 0.001560811 0.000004664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014667990 0.016401728 -0.000034409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006528517 0.021197202 0.000008491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007679330 -0.001401695 0.000001877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001300948 0.000485069 0.000007884</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020329028 -0.004087318 0.000095174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000141516 0.005347049 -0.000092176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.026056023 0.010581893 -0.000015610</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011350115 0.029186723 -0.000005289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000778449 0.007210012 -0.000001478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004181308 -0.004245088 -0.000006417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000043955 -0.007846292 0.000006682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002396078 0.005724426 -0.000005410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008416700 -0.006355712 -0.003119078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008412300 -0.006375144 0.003068141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017950090 0.008348597 -0.000013903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004674603 0.003594460 -0.003407083</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004711157 0.003637611 0.003512733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003697474 0.006212934 -0.000006571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005171762 -0.004677134 0.000000551</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.053259430</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015201270</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.87356497803</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.87370468249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000139704458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.87370605860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001376105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.87370354469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002513902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.87370641398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002869290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.87370651348</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000099500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.87370651347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.87370651404</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000576</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.87370651424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000200</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.87370651426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.87370651429</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</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">-1003.87370651</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.993750786256e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.473491347582e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.904990067270e+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=371777792.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      183334 IEndB=      183334 NGot=  2818572288 MDV=  2453119049</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2453119049 LenY=  2453064784</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=  27028 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="232">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="232">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="232">-18.799991 -18.799805 -18.796050 -18.794289 -14.211611 -14.208974 -14.087585 -9.991521 -9.987968 -9.980955 -9.978839 -9.966457 -9.958130 -9.956107 -9.953819 -9.950934 -9.950627 -9.948983 -9.939076 -9.930916 -9.907083 -1.108831 -1.105300 -0.953234 -0.947935 -0.947903 -0.826504 -0.822888 -0.767864 -0.756740 -0.740665 -0.713615 -0.690875 -0.660819 -0.658852 -0.621975 -0.607537 -0.575880 -0.555413 -0.548793 -0.515824 -0.500081 -0.489432 -0.481107 -0.469532 -0.469262 -0.466832 -0.452251 -0.437263 -0.431896 -0.430744 -0.426739 -0.419345 -0.406318 -0.402457 -0.396722 -0.388403 -0.384566 -0.369645 -0.361697 -0.347326 -0.346362 -0.333332 -0.324334 -0.290961 -0.268352 -0.266327 -0.263657 -0.258144 -0.253689 -0.238760 -0.236825 -0.231956 -0.225556 -0.140206 -0.130580 -0.097210 -0.057848 -0.037073 -0.030336 0.009296 0.039818 0.059165 0.060652 0.074359 0.084443 0.089597 0.092343 0.097112 0.112577 0.116475 0.123210 0.126911 0.135261 0.142886 0.147136 0.150838 0.152317 0.164609 0.166637 0.173726 0.176267 0.186655 0.195031 0.210701 0.211070 0.213050 0.220087 0.226281 0.234599 0.247399 0.252984 0.257955 0.262721 0.272405 0.275064 0.281407 0.296455 0.300985 0.310701 0.311885 0.314659 0.323121 0.332312 0.340054 0.345659 0.348927 0.358069 0.360080 0.364567 0.368656 0.376866 0.384313 0.385459 0.391005 0.395666 0.403726 0.421525 0.434453 0.435355 0.458417 0.460544 0.476890 0.484723 0.497950 0.516586 0.519147 0.524748 0.542545 0.547568 0.553755 0.568391 0.571458 0.576582 0.592437 0.593095 0.599522 0.612247 0.623967 0.635651 0.658651 0.673081 0.676280 0.684433 0.688749 0.713488 0.731048 0.735341 0.746143 0.762922 0.781147 0.799344 0.802541 0.821680 0.860918 0.877122 0.884038 0.890411 0.916640 0.922336 0.934001 0.939428 0.957277 0.990387 1.003117 1.017701 1.034738 1.038843 1.058096 1.077013 1.097613 1.098443 1.102377 1.139292 1.158357 1.180719 1.212095 1.221800 1.271128 1.283686 1.317162 1.356450 1.371752 1.382990 1.406096 1.464244 1.502628 1.548491 1.586873 1.754025 1.772429 22.240321 22.426014 22.530545 22.542742 22.545371 22.587961 22.595099 22.626855 22.638841 22.674260 22.693024 22.727051 22.766836 22.792427 31.344953 31.351297 31.486980 41.448991 41.461185 41.557811 41.567345</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2232.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Sep  1 04:03:44 2017</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O N N N 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</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
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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">11  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="232">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="232">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="232">1.13275 0.85884 0.98958 0.92894 0.92166 1.31684 1.05150 0.21788 0.42027 0.37973 1.13275 0.85884 0.98943 0.93396 1.35167 0.89755 1.04231 0.42525 0.19547 0.38041 1.13276 0.85883 0.99080 0.92951 0.93789 1.30504 1.04374 0.22097 0.41837 0.37469 1.13276 0.85883 0.99072 0.92944 1.34390 0.89713 1.04618 0.43892 0.19979 0.37528 1.15909 0.83113 0.82248 0.74237 0.97227 1.00042 1.16019 0.13872 0.16810 0.45655 1.15967 0.83046 0.89269 0.65852 0.97425 0.96734 0.96279 0.11410 0.11085 0.31746 1.15966 0.83046 0.89314 0.65195 0.97769 0.96864 0.96214 0.11868 0.10418 0.31487 1.17427 0.81377 0.74275 0.49499 0.89584 0.90290 0.82836 -0.13446 -0.04300 0.24224 1.17435 0.81374 0.76069 0.37391 0.89657 0.87799 0.80854 0.02385 0.09359 0.20566 1.17429 0.81377 0.74557 0.47091 0.91089 0.90010 0.81340 -0.15359 -0.14635 0.22543 1.17436 0.81384 0.76393 0.33856 0.88525 0.89620 0.80226 -0.05717 -0.01462 0.19941 1.17441 0.81380 0.75582 0.43585 0.89973 0.92620 0.73864 -0.09583 -0.04849 0.18251 1.17431 0.81396 0.74791 0.38647 0.90170 0.91219 0.79371 -0.24322 -0.13599 0.21733 1.17434 0.81386 0.75408 0.43270 0.85490 0.85661 0.86821 -0.11697 -0.10383 0.23353 1.17434 0.81393 0.74800 0.63979 0.97050 0.90242 0.75329 0.16781 0.18274 0.22026 1.17434 0.81389 0.74909 0.60674 0.90491 0.97453 0.74389 0.11409 0.19609 0.21024 1.17430 0.81412 0.74375 0.55236 0.90111 0.94506 0.79470 0.00551 0.16260 0.24998 1.17415 0.81423 0.72329 0.73355 0.93847 0.86579 0.93992 0.21538 0.13707 0.24226 1.17417 0.81431 0.72193 0.72907 0.92752 0.87013 0.93968 0.22618 0.14814 0.23992 1.17435 0.81391 0.76024 0.39747 0.84960 0.87210 0.85974 -0.12692 -0.19865 0.23208 1.17438 0.81403 0.75341 0.59618 0.96858 0.90015 0.74425 0.13191 0.08749 0.21564 0.49039 0.19374 0.50508 0.20095 0.50858 0.20631 0.51272 0.23824 0.50275 0.23248 0.50275 0.23253 0.52042 0.25552 0.50616 0.24013 0.50614 0.24009 0.51424 0.28937 0.50578 0.20264</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O N N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.217991 -0.207630 -0.212602 -0.212949 -0.451322 0.011863 0.018582 0.082334 -0.028894 0.245593 0.197989 0.217361 0.431632 0.232574 -0.573083 -0.487793 -0.343508 -0.784132 -0.791068 0.366072 -0.386030 0.315874 0.293972 0.285115 0.249040 0.264768 0.264720 0.224064 0.253711 0.253767 0.196391 0.291581</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.51543095e-01 3.54372709e+00 4.76768077e-04</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-0.8935 9.0073 0.0012</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.0515</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-168.8466 -110.1256 -121.2509</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.3546 0.0154 -0.0003</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-35.4389 23.2821 12.1568 -2.3546 0.0154 -0.0003</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-31.5710 96.5160 0.0257 4.7962 156.0646 0.0171 0.0490 -12.4951 0.0190 -0.0264</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8724.0282 -2198.9514 -133.5959 -3.1222 0.6209 -10.7756 0.0000 0.0558 0.0451 -1716.2364 -1151.8254 -409.5883 -0.0534 0.0647 -1.1064</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">-1003.8737065</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">3.202E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.015E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-26.3479768,17.3096897,9.0382871,-1.7506146,0.0114367,-0.000252</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H11N3O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.3515431 3.5437271 0.0004768</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="-5.15193714"
                        y3="-1.18573578"
                        z3="0.0005057">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000085341 0.000192313 -0.000076408</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000070866 -0.000142577 -0.000081224</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000022940 0.000067137 0.000052031</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000075655 0.000026896 0.000052110</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000051358 0.000192552 0.000000042</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000228289 0.000072690 0.000222397</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000194083 -0.000182062 -0.000148136</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000041656 -0.000071410 0.000004674</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000007895 -0.000024960 0.000003986</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000033832 -0.000120124 -0.000001584</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000048886 -0.000024500 0.000000870</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000012358 -0.000041910 -0.000007240</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000142249 -0.000031859 0.000001362</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000029571 -0.000278098 -0.000046586</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000052833 0.000064782 -0.000023507</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000106523 0.000073204 0.000007771</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000119733 0.000050783 -0.000002831</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000234953 0.000000691 -0.000002991</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000034484 -0.000004325 0.000002409</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000096365 0.000011328 0.000033841</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000042702 0.000000637 0.000008423</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000012609 0.000015935 0.000000579</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000057899 0.000071867 0.000000754</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000012255 -0.000000790 -0.000000365</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000008349 0.000004934 -0.000000756</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000078337 0.000013255 0.000035234</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000078384 0.000010178 -0.000034881</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000075247 -0.000047424 -0.000000391</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000013632 0.000009844 -0.000020516</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000007901 0.000013504 0.000027988</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000029884 0.000019856 -0.000006668</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000009434 0.000057653 -0.000000386</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.62676839"
                        y3="-2.86603665"
                        z3="0.00015108"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.64200876"
                        y3="-0.72074342"
                        z3="-0.00075632"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.14483905"
                        y3="-2.44221758"
                        z3="-0.00090002"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.07280362"
                        y3="2.35428505"
                        z3="0.00007109"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.92655846"
                        y3="-1.60784099"
                        z3="-0.0005043"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.43356141"
                        y3="-1.18124044"
                        z3="-0.00012714"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.54145616"
                        y3="0.12604212"
                        z3="0.00003509"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.02460569"
                        y3="1.48563947"
                        z3="-0.00008094"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.93088075"
                        y3="0.21735068"
                        z3="0.00008251"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.25988009"
                        y3="1.62396193"
                        z3="0.00013675"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.45844296"
                        y3="-0.96579763"
                        z3="0.00011769"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.39676245"
                        y3="1.83385339"
                        z3="-0.00026999"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.84036599"
                        y3="-0.59555119"
                        z3="-0.00022623"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.28965159"
                        y3="0.75372226"
                        z3="-0.00040107"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.99889405"
                        y3="-0.7061227"
                        z3="-0.00006582"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.58524175"
                        y3="2.11079782"
                        z3="0.00018957"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.96963912"
                        y3="-2.39894747"
                        z3="0.00073274"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.89242155"
                        y3="3.26859278"
                        z3="-0.00018381"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.31976291"
                        y3="-0.20854023"
                        z3="-0.00000594"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.63146163"
                        y3="1.17653581"
                        z3="0.0001324"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.01212104"
                        y3="3.37023821"
                        z3="0.00013037"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.36961021"
                        y3="0.92414218"
                        z3="-0.00068719"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.86928138"
                        y3="-1.78850049"
                        z3="-0.00028184"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.79583807"
                        y3="3.18473901"
                        z3="0.00024961"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.35088954"
                        y3="-2.95147151"
                        z3="0.87625548"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.34877217"
                        y3="-2.95153782"
                        z3="-0.87568824"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.12413209"
                        y3="-2.44903456"
                        z3="0.00208221"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.51921206"
                        y3="3.46963698"
                        z3="-0.88749558"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.51317513"
                        y3="3.47170696"
                        z3="0.89092925"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.07574379"
                        y3="4.01141691"
                        z3="-0.00389495"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.6798058"
                        y3="1.48405689"
                        z3="0.00016784"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">274.16749999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H11N3O4/c1-7-5-12(17(20)21)8(2)13-10-6-9(16(18)19)3-4-11(10)15-14(7)13/h3-6,15H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,21,17,15,16,13,12,20,10,11,14,8,9,5,7,6,3,4,1,2/E:(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1/rA:32O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;;;;s1s2;s3s4;;s5s8;s8;s5s10;s8;s9;s6s12;s13s14;s10;s11;s12;s13;s7s16;s17s20;s5;s15;s16;s17;s18;s18;s18;s19;s19;s19;s21;/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-KIMIK2154</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000154435</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Sep-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">90</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C14H11N3O4)]</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="-5.15194"
                        y3="-1.18574"
                        z3="0.00051"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.62677"
                        y3="-2.86604"
                        z3="0.00015"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.64201"
                        y3="-0.72074"
                        z3="-0.00076"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.14484"
                        y3="-2.44222"
                        z3="-0.0009"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.0728"
                        y3="2.35428"
                        z3="0.00007"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.92656"
                        y3="-1.60784"
                        z3="-0.0005"/>
                  <atom elementType="N"
                        id="a7"
                        x3="4.43356"
                        y3="-1.18124"
                        z3="-0.00013"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-0.54146"
                        y3="0.12604"
                        z3="0.00004"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.02461"
                        y3="1.48564"
                        z3="-0.00008"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.93088"
                        y3="0.21735"
                        z3="0.00008"/>
                  <atom elementType="C"
                        id="a11"
                        x3="1.25988"
                        y3="1.62396"
                        z3="0.00014"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.45844"
                        y3="-0.9658"
                        z3="0.00012"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.39676"
                        y3="1.83385"
                        z3="-0.00027"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-2.84037"
                        y3="-0.59555"
                        z3="-0.00023"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.28965"
                        y3="0.75372"
                        z3="-0.0004"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.99889"
                        y3="-0.70612"
                        z3="-0.00007"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.58524"
                        y3="2.1108"
                        z3="0.00019"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.96964"
                        y3="-2.39895"
                        z3="0.00073"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-2.89242"
                        y3="3.26859"
                        z3="-0.00018"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.31976"
                        y3="-0.20854"
                        z3="-0.00001"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.63146"
                        y3="1.17654"
                        z3="0.00013"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.01212"
                        y3="3.37024"
                        z3="0.00013"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-4.36961"
                        y3="0.92414"
                        z3="-0.00069"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.86928"
                        y3="-1.7885"
                        z3="-0.00028"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.79584"
                        y3="3.18474"
                        z3="0.00025"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-1.35089"
                        y3="-2.95147"
                        z3="0.87626"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-1.34877"
                        y3="-2.95154"
                        z3="-0.87569"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.12413"
                        y3="-2.44904"
                        z3="0.00208"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-3.51921"
                        y3="3.46964"
                        z3="-0.8875"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-3.51318"
                        y3="3.47171"
                        z3="0.89093"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.07574"
                        y3="4.01142"
                        z3="-0.0039"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.67981"
                        y3="1.48406"
                        z3="0.00017"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
               </bondArray>
               <formula concise="C 14 H 11 N 3 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">274.16749999999985</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/C14H11N3O4/c1-7-5-12(17(20)21)8(2)13-10-6-9(16(18)19)3-4-11(10)15-14(7)13/h3-6,15H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,21,17,15,16,13,12,20,10,11,14,8,9,5,7,6,3,4,1,2/E:(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1/rA:32O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;;;;s1s2;s3s4;;s5s8;s8;s5s10;s8;s9;s6s12;s13s14;s10;s11;s12;s13;s7s16;s17s20;s5;s15;s16;s17;s18;s18;s18;s19;s19;s19;s21;/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-32670.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=000154435-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=12</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000154435</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">16 16 16 16 14 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">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 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="32">0 0 0 0 2 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="32">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000274 0.000081 0.007198 0.001885</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">-1.766150e-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">1565.2524616345</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">232</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">548</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">232</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">74</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">74</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">32</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">32</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-5.151937"
                                 y3="-1.185736"
                                 z3="0.000506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.626768"
                                 y3="-2.866037"
                                 z3="0.000151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.642009"
                                 y3="-0.720743"
                                 z3="-0.000756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.144839"
                                 y3="-2.442218"
                                 z3="-0.0009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.072804"
                                 y3="2.354285"
                                 z3="0.000071">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.926558"
                                 y3="-1.607841"
                                 z3="-0.000504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.433561"
                                 y3="-1.18124"
                                 z3="-0.000127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.541456"
                                 y3="0.126042"
                                 z3="0.000035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.024606"
                                 y3="1.485639"
                                 z3="-0.000081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.930881"
                                 y3="0.217351"
                                 z3="0.000083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.25988"
                                 y3="1.623962"
                                 z3="0.000137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.458443"
                                 y3="-0.965798"
                                 z3="0.000118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.396762"
                                 y3="1.833853"
                                 z3="-0.00027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.840366"
                                 y3="-0.595551"
                                 z3="-0.000226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.289652"
                                 y3="0.753722"
                                 z3="-0.000401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.998894"
                                 y3="-0.706123"
                                 z3="-0.000066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.585242"
                                 y3="2.110798"
                                 z3="0.00019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.969639"
                                 y3="-2.398947"
                                 z3="0.000733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.892422"
                                 y3="3.268593"
                                 z3="-0.000184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.319763"
                                 y3="-0.20854"
                                 z3="-0.000006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.631462"
                                 y3="1.176536"
                                 z3="0.000132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.012121"
                                 y3="3.370238"
                                 z3="0.00013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.36961"
                                 y3="0.924142"
                                 z3="-0.000687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.869281"
                                 y3="-1.7885"
                                 z3="-0.000282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.795838"
                                 y3="3.184739"
                                 z3="0.00025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.35089"
                                 y3="-2.951472"
                                 z3="0.876255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.348772"
                                 y3="-2.951538"
                                 z3="-0.875688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.124132"
                                 y3="-2.449035"
                                 z3="0.002082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.519212"
                                 y3="3.469637"
                                 z3="-0.887496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.513175"
                                 y3="3.471707"
                                 z3="0.890929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.075744"
                                 y3="4.011417"
                                 z3="-0.003895">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.679806"
                                 y3="1.484057"
                                 z3="0.000168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 11 N 3 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">274.16749999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H11N3O4/c1-7-5-12(17(20)21)8(2)13-10-6-9(16(18)19)3-4-11(10)15-14(7)13/h3-6,15H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,21,17,15,16,13,12,20,10,11,14,8,9,5,7,6,3,4,1,2/E:(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1/rA:32O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;;;;s1s2;s3s4;;s5s8;s8;s5s10;s8;s9;s6s12;s13s14;s10;s11;s12;s13;s7s16;s17s20;s5;s15;s16;s17;s18;s18;s18;s19;s19;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 2.269262 0.000000 10.803957 9.513807 0.000000 9.381300 7.783155 2.281446 0.000000 6.311075 6.398327 6.361748 6.291892 0.000000 1.296043 1.293419 9.609600 8.114409 5.629684 0.000000 9.585499 8.234528 1.293215 1.293610 5.613924 8.370996 0.000000 4.793464 4.297870 6.241177 5.343905 2.311359 3.803323 5.143907 0.000000 4.916412 5.070338 7.022242 6.492397 1.399591 4.241573 6.074852 1.442892 0.000000 6.242542 5.502676 4.803618 4.171670 2.302777 5.189031 3.771581 1.475166 2.330769 0.000000 7.000414 6.636220 4.969980 4.985660 1.393744 6.110948 4.235730 2.342771 2.288670 1.444574 0.000000 3.700037 2.883148 7.104680 5.794531 3.656182 2.550257 5.895942 1.425826 2.489530 2.666217 3.754482 0.000000 4.087653 4.858177 8.434916 7.815198 2.523808 3.766369 7.466197 2.521662 1.415650 3.699498 3.662661 2.952709 0.000000 2.385724 2.402818 8.483299 7.225183 4.145852 1.484771 7.297468 2.409499 2.761944 3.857864 4.662430 1.430662 2.469572 0.000000 2.688792 3.635423 9.052547 8.092323 3.723965 2.445941 7.961915 2.818965 2.380365 4.254479 4.632015 2.511986 1.401405 1.422110 0.000000 7.166897 6.026052 3.643144 2.760273 3.616064 5.993670 2.480593 2.673177 3.734350 1.411898 2.444471 3.467075 5.076738 4.840523 5.486335 0.000000 8.410177 7.959771 4.166707 4.812723 2.524209 7.498788 3.775420 3.703444 3.663581 2.514369 1.411947 5.081027 4.989696 6.063130 6.029597 2.877299 0.000000 4.354710 2.697871 6.821309 5.114661 4.866200 3.060918 5.538717 2.561037 3.884975 3.233727 4.599408 1.514215 4.466909 2.598434 3.914305 3.417286 5.742384 0.000000 4.994643 6.178426 9.420792 9.062914 3.102986 4.984882 8.571525 3.924623 2.582182 4.891597 4.466142 4.470611 1.517945 3.864495 2.546049 6.302645 5.598687 5.984823 0.000000 8.527873 7.437512 2.378062 2.381191 4.136522 7.380190 1.478747 3.875688 4.663023 2.426549 2.757024 4.837840 6.070422 6.172274 6.679095 1.411483 2.432869 4.816311 7.119108 0.000000 9.095517 8.308086 2.764411 3.654988 3.748485 8.054590 2.490476 4.303113 4.666317 2.865864 2.413419 5.522384 6.063955 6.710056 6.934017 2.491924 1.402648 5.827024 6.851114 1.419715 0.000000 6.886537 7.220294 6.959293 7.131900 1.017764 6.347792 6.345477 3.291087 2.150934 3.284024 2.146248 4.578621 2.857131 4.885096 4.212821 4.534753 2.864811 5.852123 2.906321 4.873207 4.232252 0.000000 2.250249 3.862288 10.145845 9.155775 4.666942 2.570454 9.051434 3.910464 3.391804 5.347407 5.672822 3.470845 2.172488 2.155935 1.093322 6.573858 7.055361 4.754232 2.771017 7.772350 8.005052 5.018262 0.000000 7.047044 5.600682 3.920916 2.367596 4.515528 5.798654 2.635203 3.078494 4.369733 2.214505 3.466449 3.427913 5.596478 4.858385 5.751303 1.090110 3.964483 2.903810 6.946078 2.144801 3.449162 5.482848 6.803101 0.000000 9.070181 8.823931 4.832544 5.786402 2.846852 8.255873 4.663036 4.526937 4.181236 3.504776 2.189793 5.943557 5.365444 6.786559 6.553093 3.971640 1.094395 6.734714 5.688878 3.433488 2.175120 2.789891 7.513584 5.058816 0.000000 4.281672 2.440180 7.392289 5.588540 5.562882 3.034488 6.112417 3.300612 4.534576 4.001949 5.340253 2.173036 4.976091 2.921835 4.272679 4.126813 6.472032 1.103257 6.467896 5.486940 6.529309 6.526056 4.990199 3.534165 7.457602 0.000000 4.283671 2.442063 7.390059 5.586092 5.562337 3.035861 6.110314 3.300023 4.534348 4.000706 5.339226 2.173069 4.976405 2.922663 4.273417 4.124981 6.470771 1.103273 6.468338 5.485078 6.527694 6.525637 4.991191 3.531977 7.456471 1.751944 0.000000 5.425203 3.774009 5.782211 4.020714 4.803595 4.137113 4.492047 2.659705 4.098934 2.785761 4.228384 2.168995 4.969712 3.496235 4.680981 2.559781 5.181616 1.094918 6.464586 3.902804 5.044416 5.820351 5.618901 1.865974 6.235176 1.786704 1.786739 0.000000 5.012668 6.398457 10.113039 9.719761 3.864501 5.170442 9.255522 4.564468 3.308597 5.582875 5.199435 4.970685 2.173213 4.215902 2.866327 6.976675 6.316549 6.459841 1.104811 7.815894 7.561636 3.642537 2.826509 7.580964 6.383503 7.003076 6.778085 7.006853 0.000000 5.016988 6.401046 10.108864 9.716741 3.860247 5.173717 9.251730 4.562705 3.306258 5.579792 5.195164 4.970605 2.173288 4.217750 2.869124 6.973596 6.311591 6.459613 1.104840 7.811980 7.556928 3.637517 2.831704 7.578580 6.378033 6.777383 7.004545 7.005372 1.778436 0.000000 6.039320 7.050182 9.053014 8.963541 2.713367 5.916214 8.326749 4.177343 2.735774 4.840945 4.101993 5.015351 2.201102 4.669991 3.476516 6.233608 5.033603 6.505095 1.103977 6.849785 6.372501 2.184103 3.846180 7.014433 4.941227 7.055629 7.054874 6.824729 1.777041 1.777134 0.000000 10.187785 9.376699 2.405614 3.962553 4.688471 9.144908 2.676648 5.394977 5.704412 3.957143 3.422786 6.609076 7.085208 7.802420 8.002853 3.461817 2.186322 6.855213 7.779666 2.171313 1.092517 5.034378 9.066721 4.313778 2.538042 7.537290 7.535607 6.018586 8.482592 8.477567 7.212837 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H11N3O4</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="-5.114191"
                                 y3="-1.180648"
                                 z3="0.000567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.580381"
                                 y3="-2.853065"
                                 z3="0.000212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.677215"
                                 y3="-0.660023"
                                 z3="-0.000695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="4.188938"
                                 y3="-2.389193"
                                 z3="-0.000839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.092233"
                                 y3="2.386257"
                                 z3="0.000132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.886653"
                                 y3="-1.596431"
                                 z3="-0.000443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="4.471156"
                                 y3="-1.126743"
                                 z3="-0.000066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.510533"
                                 y3="0.154878"
                                 z3="0.000096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.000685"
                                 y3="1.511966"
                                 z3="-0.00002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.961314"
                                 y3="0.253775"
                                 z3="0.000144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.283058"
                                 y3="1.662063"
                                 z3="0.000198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.42188"
                                 y3="-0.941675"
                                 z3="0.000179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.374617"
                                 y3="1.853103"
                                 z3="-0.000209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.805693"
                                 y3="-0.578556"
                                 z3="-0.000165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.261928"
                                 y3="0.768383"
                                 z3="-0.00034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.034073"
                                 y3="-0.664182"
                                 z3="-0.000005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.605893"
                                 y3="2.155724"
                                 z3="0.000251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-0.925695"
                                 y3="-2.372285"
                                 z3="0.000794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.877666"
                                 y3="3.285269"
                                 z3="-0.000123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.352359"
                                 y3="-0.159797"
                                 z3="0.000055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.656915"
                                 y3="1.226867"
                                 z3="0.000193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.026314"
                                 y3="3.401884"
                                 z3="0.000191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.34275"
                                 y3="0.933235"
                                 z3="-0.000626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.910041"
                                 y3="-1.747213"
                                 z3="-0.000221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.810951"
                                 y3="3.230736"
                                 z3="0.000311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.304093"
                                 y3="-2.926768"
                                 z3="0.876316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.301975"
                                 y3="-2.926823"
                                 z3="-0.875627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.16832"
                                 y3="-2.416734"
                                 z3="0.002143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.505484"
                                 y3="3.483079"
                                 z3="-0.887435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.499458"
                                 y3="3.48518"
                                 z3="0.89099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.064828"
                                 y3="4.032292"
                                 z3="-0.003834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.70366"
                                 y3="1.539788"
                                 z3="0.000229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a6" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a7" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a6 a14" order="S"/>
                           <bond atomRefs2="a7 a20" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a20" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a17 a21" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a27" order="S"/>
                           <bond atomRefs2="a18 a26" order="S"/>
                           <bond atomRefs2="a18 a28" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                           <bond atomRefs2="a19 a29" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a21 a32" order="S"/>
                        </bondArray>
                        <formula concise="C 14 H 11 N 3 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">274.16749999999985</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H11N3O4/c1-7-5-12(17(20)21)8(2)13-10-6-9(16(18)19)3-4-11(10)15-14(7)13/h3-6,15H,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,21,17,15,16,13,12,20,10,11,14,8,9,5,7,6,3,4,1,2/E:(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1/rA:32O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;;;;s1s2;s3s4;;s5s8;s8;s5s10;s8;s9;s6s12;s13s14;s10;s11;s12;s13;s7s16;s17s20;s5;s15;s16;s17;s18;s18;s18;s19;s19;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.5741465 0.1745145 0.1340578</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= 11026 NPrTT= 57765 LenC2= 9489 LenP2D= 30989.</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= 232 RedAO= T EigKep= 2.23D-04 NBF= 232</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 232 1.00D-06 EigRej= -1.00D+00 NBFU= 232</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= 222 223 223 223 223 MxSgAt= 32 MxSgA2= 32.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.29924603059</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.50028883137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.201042800783</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.80894566960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.308656838226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.83380445558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.024858785978</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.83576901622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001964560644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.87017423866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034405222432</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.87357415776</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003399919102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.87370644009</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000132282334</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.87374121037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034770281</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.87374481157</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003601193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.87370530760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000039503966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.87370471168</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000595915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.87370531498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000603301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.87370554253</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000227545</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.87370561801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000075482</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.87370562415</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.87370562482</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.87370562514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.87370562518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1003.87370562515</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000027</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">-1003.87370563</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.993750881875e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.473491305168e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.904990049721e+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=371779100.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      184642 IEndB=      184642 NGot=  2818572288 MDV=  2453117741</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2453117741 LenY=  2453063476</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=  27028 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    32.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     33 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 2818571732 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=371604096.</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= 27028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 0 Test12= 1.18D-14 1.01D-09 XBig12= 1.44D+03 2.74D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 1 Test12= 1.18D-14 1.01D-09 XBig12= 8.52D+02 6.94D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 1.18D-14 1.01D-09 XBig12= 2.25D+00 1.32D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 1.18D-14 1.01D-09 XBig12= 1.66D-03 3.70D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">83 vectors produced by pass 4 Test12= 1.18D-14 1.01D-09 XBig12= 3.34D-07 6.76D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">28 vectors produced by pass 5 Test12= 1.18D-14 1.01D-09 XBig12= 5.35D-11 5.32D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.18D-14 1.01D-09 XBig12= 1.18D-14 9.80D-09.</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 497 with 99 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 223.28 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">360.673 0.454 230.453 -0.013 0.011 78.704</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">784.801 4.527 583.347 -0.031 0.039 123.474</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">PT2250S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Sep  1 04:07:43 2017</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="74">-18.79999 -18.79980 -18.79605 -18.79429 -14.21161 -14.20897 -14.08759 -9.99152 -9.98797 -9.98095 -9.97884 -9.96646 -9.95813 -9.95611 -9.95382 -9.95093 -9.95063 -9.94898 -9.93908 -9.93092 -9.90708 -1.10883 -1.10530 -0.95323 -0.94793 -0.94790 -0.82650 -0.82289 -0.76786 -0.75674 -0.74067 -0.71362 -0.69087 -0.66082 -0.65885 -0.62198 -0.60754 -0.57588 -0.55541 -0.54879 -0.51582 -0.50008 -0.48943 -0.48111 -0.46953 -0.46926 -0.46683 -0.45225 -0.43726 -0.43190 -0.43074 -0.42674 -0.41935 -0.40632 -0.40246 -0.39672 -0.38840 -0.38457 -0.36965 -0.36170 -0.34733 -0.34636 -0.33333 -0.32433 -0.29096 -0.26835 -0.26633 -0.26366 -0.25814 -0.25369 -0.23876 -0.23683 -0.23196 -0.22556</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="158">-0.14021 -0.13058 -0.09721 -0.05785 -0.03707 -0.03034 0.00930 0.03982 0.05917 0.06065 0.07436 0.08444 0.08960 0.09234 0.09711 0.11258 0.11648 0.12321 0.12691 0.13526 0.14289 0.14714 0.15084 0.15232 0.16461 0.16664 0.17373 0.17627 0.18666 0.19503 0.21070 0.21107 0.21305 0.22009 0.22628 0.23460 0.24740 0.25298 0.25795 0.26272 0.27241 0.27507 0.28141 0.29646 0.30098 0.31070 0.31188 0.31466 0.32312 0.33231 0.34006 0.34566 0.34893 0.35807 0.36008 0.36457 0.36866 0.37687 0.38431 0.38546 0.39100 0.39567 0.40373 0.42152 0.43445 0.43536 0.45842 0.46055 0.47689 0.48472 0.49795 0.51659 0.51915 0.52475 0.54255 0.54757 0.55375 0.56839 0.57146 0.57658 0.59244 0.59309 0.59952 0.61224 0.62397 0.63565 0.65865 0.67308 0.67628 0.68443 0.68875 0.71349 0.73105 0.73534 0.74614 0.76292 0.78115 0.79934 0.80254 0.82168 0.86092 0.87712 0.88404 0.89041 0.91664 0.92234 0.93400 0.93943 0.95728 0.99039 1.00312 1.01770 1.03474 1.03885 1.05810 1.07702 1.09761 1.09844 1.10237 1.13929 1.15836 1.18072 1.21209 1.22180 1.27113 1.28369 1.31716 1.35645 1.37175 1.38299 1.40610 1.46425 1.50263 1.54849 1.58687 1.75402 1.77243 22.24032 22.42601 22.53055 22.54274 22.54537 22.58796 22.59510 22.62685 22.63884 22.67426 22.69302 22.72705 22.76684 22.79243 31.34495 31.35130 31.48698 41.44899 41.46118 41.55781 41.56734</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O N N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">-0.217991 -0.207628 -0.212602 -0.212950 -0.451319 0.011860 0.018581 0.082340 -0.028901 0.245585 0.197998 0.217353 0.431636 0.232569 -0.573070 -0.487795 -0.343515 -0.784130 -0.791069 0.366081 -0.386034 0.315875 0.293970 0.285113 0.249040 0.264767 0.264719 0.224064 0.253711 0.253767 0.196391 0.291582</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="21">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="21">O O O O N N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="21">-0.217991 -0.207628 -0.212602 -0.212950 -0.135444 0.011860 0.018581 0.082340 -0.028901 0.245585 0.197998 0.217353 0.431636 0.232569 -0.279101 -0.202682 -0.094474 -0.030579 -0.087200 0.366081 -0.094451</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-3.69807647e-01 3.54186622e+00 4.76240637e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.60673201e+02 4.54049312e-01 2.30452843e+02 -1.25722422e-02 1.09138586e-02 7.87035894e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-139.6834 -66.2089 -4.2892 0.0006 0.0007 0.0009 2.5903 9.1041 33.9377</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
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                        id="a2"
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                        y3="-2.866037"
                        z3="0.000151"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.642009"
                        y3="-0.720743"
                        z3="-0.000756"/>
                  <atom elementType="O"
                        id="a4"
                        x3="4.144839"
                        y3="-2.442218"
                        z3="-0.0009"/>
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                        z3="0.000071"/>
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                        x3="-3.926558"
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                        z3="-0.000504"/>
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                        id="a7"
                        x3="4.433561"
                        y3="-1.18124"
                        z3="-0.000127"/>
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                        x3="-0.541456"
                        y3="0.126042"
                        z3="0.000035"/>
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                        x3="-1.024606"
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                        z3="-0.000081"/>
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                        x3="0.930881"
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                        z3="0.000083"/>
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                        x3="-2.396762"
                        y3="1.833853"
                        z3="-0.00027"/>
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                        x3="-2.840366"
                        y3="-0.595551"
                        z3="-0.000226"/>
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                        x3="-3.289652"
                        y3="0.753722"
                        z3="-0.000401"/>
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                        id="a16"
                        x3="1.998894"
                        y3="-0.706123"
                        z3="-0.000066"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.585242"
                        y3="2.110798"
                        z3="0.00019"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-0.969639"
                        y3="-2.398947"
                        z3="0.000733"/>
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                        id="a19"
                        x3="-2.892422"
                        y3="3.268593"
                        z3="-0.000184"/>
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                        id="a20"
                        x3="3.319763"
                        y3="-0.20854"
                        z3="-0.000006"/>
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                        id="a21"
                        x3="3.631462"
                        y3="1.176536"
                        z3="0.000132"/>
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                        id="a22"
                        x3="0.012121"
                        y3="3.370238"
                        z3="0.00013"/>
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                        id="a23"
                        x3="-4.36961"
                        y3="0.924142"
                        z3="-0.000687"/>
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                        y3="-1.7885"
                        z3="-0.000282"/>
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                        x3="2.795838"
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                        z3="0.00025"/>
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                        x3="-1.35089"
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                        x3="-1.348772"
                        y3="-2.951538"
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                        id="a28"
                        x3="0.124132"
                        y3="-2.449035"
                        z3="0.002082"/>
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                        id="a29"
                        x3="-3.519212"
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                        z3="-0.887496"/>
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                        id="a30"
                        x3="-3.513175"
                        y3="3.471707"
                        z3="0.890929"/>
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                        id="a31"
                        x3="-2.075744"
                        y3="4.011417"
                        z3="-0.003895"/>
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                        id="a32"
                        x3="4.679806"
                        y3="1.484057"
                        z3="0.000168"/>
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               <bondArray>
                  <bond atomRefs2="a1 a6" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a6 a14" order="S"/>
                  <bond atomRefs2="a7 a20" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a20" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a27" order="S"/>
                  <bond atomRefs2="a18 a26" order="S"/>
                  <bond atomRefs2="a18 a28" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
                  <bond atomRefs2="a19 a29" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a21 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">274.16749999999985</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H11N3O4/c1-7-5-12(17(20)21)8(2)13-10-6-9(16(18)19)3-4-11(10)15-14(7)13/h3-6,15H,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,18,21,17,15,16,13,12,20,10,11,14,8,9,5,7,6,3,4,1,2/E:(18,19)(20,21)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,18.1,19.1,20.1,21.1/rA:32O1O1O1O1NNNC3C3C3C3C3C3C3C3C3C3CCC3C3HHHHHHHHHHH/rB:;;;;s1s2;s3s4;;s5s8;s8;s5s10;s8;s9;s6s12;s13s14;s10;s11;s12;s13;s7s16;s17s20;s5;s15;s16;s17;s18;s18;s18;s19;s19;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
