<?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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000264618</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Feb-2018</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,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">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="-0.92175"
                        y3="0.25938"
                        z3="-0.09265"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.1827"
                        y3="1.7422"
                        z3="-0.16527"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.28518"
                        y3="-0.34851"
                        z3="0.37541"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.18799"
                        y3="-3.33279"
                        z3="0.98433"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.43379"
                        y3="-1.90736"
                        z3="0.53235"/>
                  <atom elementType="N"
                        id="a6"
                        x3="4.6681"
                        y3="0.66104"
                        z3="0.08579"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.43051"
                        y3="0.46785"
                        z3="-0.07781"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.80334"
                        y3="1.38835"
                        z3="-0.42482"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.17098"
                        y3="-0.71653"
                        z3="0.26356"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.17398"
                        y3="0.78061"
                        z3="-0.33926"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.5609"
                        y3="-0.63962"
                        z3="0.31369"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.07272"
                        y3="1.67486"
                        z3="-0.35529"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.19516"
                        y3="0.58722"
                        z3="0.03065"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.46849"
                        y3="1.73465"
                        z3="-0.30042"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.74825"
                        y3="0.18332"
                        z3="-1.47114"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.87863"
                        y3="0.80672"
                        z3="0.87337"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.02806"
                        y3="-0.37234"
                        z3="-1.39123"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.15817"
                        y3="0.24957"
                        z3="0.94696"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.73416"
                        y3="-0.3381"
                        z3="-0.18421"/>
                  <atom elementType="C"
                        id="a20"
                        x3="0.99239"
                        y3="-3.15304"
                        z3="0.87918"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.54538"
                        y3="1.7420"
                        z3="-1.43905"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.63355"
                        y3="2.18947"
                        z3="0.31652"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.17123"
                        y3="-1.52601"
                        z3="0.57188"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.51144"
                        y3="2.56925"
                        z3="-0.61315"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.99379"
                        y3="2.67269"
                        z3="-0.51478"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.19805"
                        y3="0.1478"
                        z3="-2.41088"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.43013"
                        y3="1.2564"
                        z3="1.75862"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.58581"
                        y3="-1.81319"
                        z3="0.45797"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.47544"
                        y3="-0.83362"
                        z3="-2.27106"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.70689"
                        y3="0.27257"
                        z3="1.88793"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.73259"
                        y3="-0.7702"
                        z3="-0.12483"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.22828"
                        y3="-3.93215"
                        z3="1.04106"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
               </bondArray>
               <formula concise="C14H12N2O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.1607999999998</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/C14H12N2O4/c17-10-15-13-8-12(16(18)19)6-7-14(13)20-9-11-4-2-1-3-5-11/h1-8,10,15H,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,15,16,14,12,11,8,20,10,13,9,7,5,6,4,2,3,1/E:(2,3)(4,5)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:32OO1O1O1NNC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2s3;s1;s1;s5s7;s8;s9;s7;s6s11;s12s13;s10;s10;s15;s16;s17s18;s4s5;s8;s8;s11;s12;s14;s15;s16;s5;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26326.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=000264618.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=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=-1,11=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=-1,11=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">000264618</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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">0 0 0 0 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 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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 2 3 4 5 5 5 6 7 7 8 8 8 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">7 8 6 6 20 9 20 28 13 9 12 10 21 22 11 15 16 13 23 14 24 14 25 17 26 18 27 19 29 19 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.3683 1.4704 1.2234 1.2181 1.2136 1.4261 1.4086 1.0266 1.4758 1.4379 1.3951 1.5018 1.1047 1.1046 1.3929 1.4028 1.4027 1.4098 1.1067 1.3981 1.087 1.3979 1.0963 1.3975 1.0895 1.3975 1.0895 1.3988 1.0895 1.3988 1.0895 1.0896 1.1032</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">7 9 9 20 2 2 3 1 1 9 1 1 1 10 10 21 5 5 7 8 8 15 9 9 13 7 7 14 6 6 11 12 12 13 10 10 17 10 10 18 15 15 19 16 16 19 17 17 18 4 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">8 20 28 28 3 13 13 9 12 12 10 21 22 21 22 22 7 11 11 15 16 16 13 23 23 14 24 24 11 14 14 13 25 25 17 26 26 18 27 27 19 29 29 19 30 30 18 31 31 5 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">118.5545 125.4415 115.0322 119.5263 124.6187 117.1514 118.2299 112.7061 125.7737 121.5202 102.9214 108.252 108.2442 113.2661 113.2996 110.3719 117.7972 123.7192 118.4836 119.9988 120.0131 119.9878 119.3237 120.9607 119.7156 119.2582 121.4254 119.3164 119.0159 119.1164 121.8677 119.5465 120.4826 119.9709 119.8721 120.2053 119.9221 119.87 120.218 119.9116 120.1248 119.8807 119.9945 120.1269 119.8798 119.9932 120.0147 119.993 119.9923 122.8893 124.4045 112.7062</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="71">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="71">8 8 7 7 7 20 20 28 28 9 9 28 28 2 2 3 3 1 1 12 12 1 1 9 9 1 1 21 21 22 22 5 5 7 7 8 8 16 16 8 8 15 15 9 9 23 23 7 7 24 24 6 6 11 11 10 10 26 26 10 10 27 27 15 15 29 29 16 16 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="71">1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 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 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="71">7 7 8 8 8 9 9 9 9 20 20 20 20 13 13 13 13 9 9 9 9 12 12 12 12 10 10 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="71">9 12 10 21 22 7 11 7 11 4 32 4 32 11 14 11 14 5 11 5 11 14 24 14 24 15 16 15 16 15 16 13 23 13 23 17 26 17 26 18 27 18 27 6 14 6 14 13 25 13 25 12 25 12 25 19 29 19 29 19 30 19 30 18 31 18 31 17 31 17 31</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="71">179.9094 -0.0999 179.9827 59.824 -59.8238 179.9449 -0.0578 -0.0608 179.9365 0.0024 -179.9962 -179.9917 0.0097 -179.9697 0.0286 0.03 -179.9717 -0.0201 179.9825 179.9888 -0.0086 -179.9834 0.0119 0.0065 -179.9982 -89.2537 90.5662 27.3888 -152.7912 154.0972 -26.0829 -179.992 0.0092 0.0053 -179.9935 -179.5101 0.7372 0.67 -179.0828 179.5011 -0.7357 -0.6789 179.0843 179.998 -0.0002 -0.0031 179.9986 -0.0012 179.9983 -179.9966 0.0029 179.9998 0.0003 -0.0019 179.9985 -0.2378 179.8163 179.5156 -0.4303 0.2557 -179.8067 -179.5082 0.4294 -0.1856 179.8795 179.7603 -0.1747 0.1766 -179.8884 -179.7609 0.1741</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="71">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">166</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= 10440 NPrTT= 54412 LenC2= 8840 LenP2D= 28565.</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= 224 RedAO= T EigKep= 3.13D-04 NBF= 224</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</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 166</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">0.00689 0.00734 0.00760 0.01346 0.01466 0.01529 0.01579 0.01638 0.01745 0.01817 0.01961 0.02045 0.02064 0.02083 0.02083 0.02096 0.02102 0.02104 0.02110 0.02111 0.02114 0.02114 0.02115 0.02135 0.02136 0.03653 0.06556 0.07147 0.09582 0.11292 0.13722 0.14530 0.15553 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16011 0.16128 0.18542 0.21982 0.22000 0.22033 0.22160 0.22360 0.22970 0.23296 0.23672 0.24638 0.24998 0.24999 0.25000 0.25060 0.25635 0.28385 0.32247 0.32798 0.33167 0.33175 0.33488 0.33757 0.34197 0.34864 0.34865 0.34868 0.34869 0.34907 0.35231 0.35723 0.39970 0.41258 0.41586 0.41669 0.42304 0.42764 0.43316 0.45004 0.45237 0.45327 0.45647 0.45867 0.45926 0.46768 0.49632 0.51312 0.64765 0.94956 0.97707</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.45475103D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00120141 0.00000508 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000865 0.00000731 0.00000731</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="156">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="156">2.64274 2.82604 2.44637 2.43874 2.37923 2.67371 2.62833 1.93925 2.79667 2.71293 2.66606 2.84971 2.09195 2.09192 2.66444 2.67905 2.67891 2.67178 2.06253 2.66150 2.06504 2.66329 2.06426 2.66902 2.07250 2.66906 2.07255 2.67310 2.06973 2.67306 2.06970 2.07022 2.10382 2.06755 2.23252 1.99602 2.05465 2.16170 2.05774 2.06375 1.98604 2.18828 2.10887 1.87849 1.88565 1.88622 1.95159 1.95034 1.90906 2.02551 2.17133 2.08635 2.10133 2.10072 2.08109 2.06413 2.10765 2.11141 2.09056 2.10821 2.08442 2.06911 2.07041 2.14367 2.07280 2.12482 2.08557 2.10184 2.08829 2.09306 2.10227 2.08811 2.09280 2.09447 2.09360 2.09511 2.09406 2.09378 2.09534 2.09264 2.09519 2.09534 2.19804 2.14439 1.94071 -3.14157 -0.00064 3.14123 1.03102 -1.03292 -3.14019 0.00159 0.00044 -3.14096 0.00469 3.13630 -3.13592 -0.00431 -3.14117 0.00057 0.00036 -3.14109 -0.00017 3.14125 -3.14113 0.00028 -3.14135 -0.00014 -0.00046 3.14075 -1.55949 1.57153 0.50880 -2.64336 2.65543 -0.49674 3.14143 0.00000 0.00003 -3.14140 3.12839 -0.01167 -0.00275 3.14037 -3.12846 0.01141 0.00268 -3.14063 3.14159 -0.00016 -0.00017 3.14127 0.00033 -3.14154 -3.14089 0.00043 3.14142 0.00010 -0.00002 -3.14134 0.00151 3.13907 3.14157 -0.00406 -0.00138 -3.13928 -3.14125 0.00403 -0.00018 3.13754 -3.13773 -0.00002 0.00011 -3.13760 3.13801 0.00030</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="156">-0.00012 0.00005 0.00027 0.00031 0.00010 -0.00006 -0.00013 0.00002 -0.00007 -0.00010 0.00013 -0.00006 0.00001 0.00001 -0.00012 0.00004 0.00004 0.00005 0.00000 -0.00005 0.00003 0.00003 0.00002 0.00005 0.00003 0.00004 0.00003 0.00006 0.00003 0.00007 0.00003 0.00002 0.00012 -0.00012 0.00000 0.00004 -0.00004 0.00002 -0.00003 0.00001 -0.00005 0.00005 0.00001 0.00004 -0.00001 -0.00001 -0.00002 -0.00002 0.00002 -0.00003 0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00005 0.00002 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00007 0.00009 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00001 -0.00039 0.00037 -0.00042 0.00034 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="156">0.00050 -0.00022 0.00077 0.00079 0.00057 -0.00034 -0.00039 -0.00003 0.00077 0.00006 0.00006 -0.00019 0.00005 0.00004 0.00022 0.00000 -0.00002 -0.00052 0.00000 0.00022 -0.00004 -0.00035 -0.00015 -0.00010 0.00002 -0.00009 0.00002 -0.00009 -0.00002 -0.00010 -0.00002 0.00001 0.00006 -0.00031 -0.00002 0.00047 -0.00044 -0.00001 -0.00012 -0.00003 -0.00011 0.00011 0.00000 0.00050 -0.00012 -0.00007 -0.00004 -0.00008 -0.00018 0.00045 -0.00064 0.00019 0.00011 0.00010 -0.00021 -0.00076 0.00038 0.00038 0.00006 -0.00009 0.00003 -0.00063 -0.00056 0.00119 -0.00068 0.00028 0.00039 0.00013 -0.00014 0.00000 0.00014 -0.00013 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 -0.00015 -0.00041 0.00058 -0.00025 -0.00004 0.00018 0.00001 0.00033 -0.00030 -0.00037 0.00024 0.00016 -0.00459 0.00466 -0.00514 0.00411 -0.00038 -0.00047 0.00042 0.00032 0.00010 0.00018 -0.00009 -0.00002 -0.00016 -0.00014 0.00006 0.00008 0.00086 0.00074 0.00100 0.00088 0.00069 0.00056 0.00005 0.00004 -0.00003 -0.00005 -0.00020 -0.00025 -0.00008 -0.00013 0.00019 0.00021 0.00007 0.00010 -0.00006 0.00004 -0.00004 0.00005 -0.00005 0.00002 -0.00007 0.00000 0.00010 0.00003 0.00000 -0.00007 0.00009 0.00010 0.00014 0.00015 -0.00008 -0.00010 -0.00010 -0.00012 -0.00009 0.00024 -0.00010 0.00024 0.00008 -0.00025 0.00011 -0.00022</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="156">-0.00072 0.00037 -0.00053 -0.00053 -0.00049 0.00025 0.00014 0.00009 -0.00092 -0.00034 0.00014 0.00002 -0.00003 -0.00001 -0.00045 0.00011 0.00014 0.00076 -0.00003 -0.00031 0.00016 0.00053 0.00022 0.00021 0.00006 0.00019 0.00006 0.00025 0.00010 0.00027 0.00010 0.00005 0.00020 -0.00016 0.00002 -0.00032 0.00030 -0.00019 0.00008 0.00011 -0.00004 -0.00003 0.00007 -0.00047 0.00023 0.00016 -0.00011 -0.00005 0.00025 -0.00059 0.00079 -0.00020 -0.00015 -0.00016 0.00031 0.00090 -0.00058 -0.00032 -0.00007 0.00011 -0.00004 0.00074 0.00061 -0.00135 0.00065 -0.00026 -0.00039 -0.00018 0.00018 0.00000 -0.00019 0.00017 0.00001 0.00000 -0.00005 0.00005 0.00001 -0.00006 0.00004 0.00003 -0.00001 -0.00002 -0.00010 0.00091 -0.00078 0.00042 0.00010 -0.00027 0.00000 -0.00051 0.00006 0.00006 0.00003 0.00003 -0.00193 0.00157 -0.00190 0.00159 0.00017 0.00026 -0.00010 -0.00001 -0.00020 -0.00021 0.00010 0.00010 0.00023 0.00017 -0.00011 -0.00017 -0.00162 -0.00124 -0.00170 -0.00132 -0.00149 -0.00111 -0.00004 -0.00009 -0.00004 -0.00008 0.00039 0.00018 0.00002 -0.00020 -0.00038 -0.00012 -0.00001 0.00026 0.00009 -0.00001 0.00014 0.00004 0.00006 -0.00004 0.00012 0.00002 -0.00010 -0.00001 0.00000 0.00009 -0.00017 -0.00023 0.00004 -0.00001 0.00015 0.00022 -0.00011 -0.00004 0.00031 -0.00033 0.00037 -0.00028 -0.00030 0.00035 -0.00037 0.00028</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="156">-0.00023 0.00015 0.00024 0.00026 0.00008 -0.00009 -0.00025 0.00007 -0.00015 -0.00028 0.00019 -0.00017 0.00002 0.00003 -0.00023 0.00010 0.00011 0.00023 -0.00003 -0.00009 0.00011 0.00018 0.00007 0.00011 0.00008 0.00010 0.00008 0.00016 0.00007 0.00018 0.00007 0.00006 0.00027 -0.00048 0.00000 0.00014 -0.00014 -0.00015 0.00002 0.00013 -0.00015 0.00008 0.00007 0.00003 0.00010 0.00009 -0.00014 -0.00013 0.00007 -0.00014 0.00015 -0.00002 -0.00004 -0.00006 0.00010 0.00014 -0.00019 0.00006 0.00000 0.00002 -0.00001 0.00012 0.00005 -0.00016 -0.00003 0.00002 0.00000 -0.00005 0.00004 0.00000 -0.00005 0.00004 0.00001 -0.00002 -0.00002 0.00004 -0.00002 -0.00002 0.00004 0.00004 -0.00002 -0.00002 -0.00026 0.00050 -0.00020 0.00017 0.00006 -0.00009 0.00001 -0.00018 -0.00024 -0.00032 0.00027 0.00019 -0.00652 0.00623 -0.00704 0.00570 -0.00021 -0.00021 0.00031 0.00031 -0.00010 -0.00003 0.00001 0.00008 0.00007 0.00004 -0.00005 -0.00009 -0.00076 -0.00050 -0.00070 -0.00044 -0.00081 -0.00055 0.00001 -0.00005 -0.00007 -0.00013 0.00019 -0.00007 -0.00006 -0.00033 -0.00019 0.00010 0.00007 0.00035 0.00003 0.00003 0.00009 0.00009 0.00001 -0.00002 0.00005 0.00002 0.00000 0.00002 0.00000 0.00003 -0.00008 -0.00013 0.00019 0.00014 0.00007 0.00012 -0.00021 -0.00016 0.00022 -0.00009 0.00027 -0.00005 -0.00022 0.00010 -0.00026 0.00005</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="156">2.64251 2.82619 2.44661 2.43900 2.37931 2.67363 2.62808 1.93932 2.79652 2.71264 2.66625 2.84954 2.09197 2.09195 2.66421 2.67915 2.67902 2.67202 2.06250 2.66140 2.06515 2.66347 2.06433 2.66914 2.07259 2.66916 2.07263 2.67326 2.06981 2.67323 2.06977 2.07029 2.10409 2.06707 2.23252 1.99616 2.05451 2.16155 2.05776 2.06388 1.98589 2.18836 2.10894 1.87852 1.88575 1.88630 1.95144 1.95021 1.90913 2.02537 2.17148 2.08633 2.10129 2.10066 2.08119 2.06426 2.10745 2.11147 2.09055 2.10823 2.08440 2.06922 2.07046 2.14351 2.07278 2.12484 2.08557 2.10179 2.08834 2.09306 2.10222 2.08816 2.09281 2.09444 2.09358 2.09515 2.09404 2.09375 2.09538 2.09268 2.09517 2.09532 2.19779 2.14488 1.94051 -3.14140 -0.00059 3.14114 1.03103 -1.03309 -3.14043 0.00127 0.00071 -3.14077 -0.00183 -3.14066 3.14022 0.00139 -3.14138 0.00036 0.00067 -3.14077 -0.00027 3.14122 -3.14113 0.00036 -3.14128 -0.00010 -0.00051 3.14066 -1.56025 1.57103 0.50810 -2.64380 2.65462 -0.49729 3.14144 -0.00005 -0.00004 -3.14153 3.12858 -0.01175 -0.00281 3.14004 -3.12865 0.01151 0.00275 -3.14028 -3.14156 -0.00013 -0.00008 3.14136 0.00034 -3.14156 -3.14084 0.00045 3.14142 0.00012 -0.00002 -3.14132 0.00143 3.13894 -3.14143 -0.00392 -0.00131 -3.13916 -3.14146 0.00387 0.00004 3.13744 -3.13746 -0.00006 -0.00010 -3.13750 3.13775 0.00035</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">0.000417 0.000077 0.008258 0.001202</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">-6.873516e-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="33">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="33">1 1 2 3 4 5 5 5 6 7 7 8 8 8 9 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="33">7 8 6 6 20 9 20 28 13 9 12 10 21 22 11 15 16 13 23 14 24 14 25 17 26 18 27 19 29 19 30 31 32</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="33">1.3985 1.4955 1.2946 1.2905 1.259 1.4149 1.3909 1.0262 1.4799 1.4356 1.4108 1.508 1.107 1.107 1.41 1.4177 1.4176 1.4138 1.0914 1.4084 1.0928 1.4094 1.0924 1.4124 1.0967 1.4124 1.0967 1.4145 1.0953 1.4145 1.0952 1.0955 1.1133</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="33">-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0003|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">7 9 9 20 2 2 3 1 1 9 1 1 1 10 10 21 5 5 7 8 8 15 9 9 13 7 7 14 6 6 11 12 12 13 10 10 17 10 10 18 15 15 19 16 16 19 17 17 18 4 4 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">8 20 28 28 3 13 13 9 12 12 10 21 22 21 22 22 7 11 11 15 16 16 13 23 23 14 24 24 11 14 14 13 25 25 17 26 26 18 27 27 19 29 29 19 30 30 18 31 31 5 32 32</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="52">118.4617 127.9138 114.3633 117.7228 123.8561 117.8997 118.2442 113.7917 125.3792 120.8291 107.6298 108.0396 108.0722 111.8177 111.7465 109.3811 116.053 124.408 119.5391 120.3974 120.3624 119.2375 118.2658 120.7592 120.9749 119.78 120.7917 119.4283 118.5511 118.6257 122.8232 118.7628 121.743 119.4942 120.4263 119.6504 119.9233 120.451 119.6401 119.9088 120.0042 119.9546 120.0407 119.981 119.9645 120.0542 119.8997 120.0458 120.0542 125.9385 122.8644 111.1946</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="70">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="70">8 8 7 7 7 20 20 28 28 9 9 28 28 2 2 3 3 1 1 12 12 1 1 9 9 1 1 21 21 22 22 5 5 7 7 8 8 16 16 8 8 15 15 9 9 23 23 7 7 24 24 6 6 11 11 10 10 26 26 10 10 27 27 15 15 29 29 16 16 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="70">1 1 1 1 1 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 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 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="70">7 7 8 8 8 9 9 9 9 20 20 20 20 13 13 13 13 9 9 9 9 12 12 12 12 10 10 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="70">9 12 10 21 22 7 11 7 11 4 32 4 32 11 14 11 14 5 11 5 11 14 24 14 24 15 16 15 16 15 16 13 23 13 23 17 26 17 26 18 27 18 27 6 14 6 14 13 25 13 25 12 25 12 25 19 29 19 29 19 30 19 30 18 31 18 31 17 31 17</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="70">-179.9988 -0.0367 179.9789 59.073 -59.1817 -179.9198 0.0909 0.0254 -179.9639 0.2685 -180.3033 180.3249 -0.2469 -179.9755 0.0329 0.0207 -179.9709 -0.0097 179.9801 -179.9738 0.0161 -179.9861 -0.0079 -0.0265 179.9517 -89.3522 90.0422 29.1523 -151.4534 152.1447 -28.4609 179.9905 0.0002 0.0016 -179.9887 179.2437 -0.6689 -0.1574 179.93 -179.2477 0.654 0.1537 -179.9447 -180.0003 -0.009 -0.01 179.9813 0.0189 -179.9969 -179.9596 0.0246 179.99 0.0055 -0.0013 -179.9858 0.0866 179.8552 -180.0011 -0.2324 -0.0791 -179.8676 -179.9805 0.2311 -0.0102 179.7676 -179.7787 -0.0009 0.0065 -179.7713 179.7947</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="70">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0004|-DE/DX =    0.0003|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.921748"
                                 y3="0.259378"
                                 z3="-0.092654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.182699"
                                 y3="1.742195"
                                 z3="-0.165274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.285182"
                                 y3="-0.348511"
                                 z3="0.375409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.187993"
                                 y3="-3.332789"
                                 z3="0.984327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.43379"
                                 y3="-1.907361"
                                 z3="0.532351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.668104"
                                 y3="0.661042"
                                 z3="0.085788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.430513"
                                 y3="0.467847"
                                 z3="-0.077805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.803342"
                                 y3="1.388352"
                                 z3="-0.424823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.170979"
                                 y3="-0.71653"
                                 z3="0.263559">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.173977"
                                 y3="0.780607"
                                 z3="-0.339255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.560896"
                                 y3="-0.639621"
                                 z3="0.313686">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.072722"
                                 y3="1.674862"
                                 z3="-0.355285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.195161"
                                 y3="0.587215"
                                 z3="0.03065">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.468492"
                                 y3="1.734648"
                                 z3="-0.300421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.748253"
                                 y3="0.183317"
                                 z3="-1.471144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.878633"
                                 y3="0.806724"
                                 z3="0.873369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.028057"
                                 y3="-0.372336"
                                 z3="-1.391228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.158168"
                                 y3="0.249567"
                                 z3="0.946961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.734157"
                                 y3="-0.338096"
                                 z3="-0.18421">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="0.992393"
                                 y3="-3.153035"
                                 z3="0.87918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.545376"
                                 y3="1.741996"
                                 z3="-1.439053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.633552"
                                 y3="2.189469"
                                 z3="0.316518">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.17123"
                                 y3="-1.526008"
                                 z3="0.571876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.511443"
                                 y3="2.569253"
                                 z3="-0.613145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.99379"
                                 y3="2.672689"
                                 z3="-0.514778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.198045"
                                 y3="0.147803"
                                 z3="-2.410875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.430129"
                                 y3="1.256405"
                                 z3="1.758624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.58581"
                                 y3="-1.813187"
                                 z3="0.457967">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.475435"
                                 y3="-0.833619"
                                 z3="-2.271064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.706892"
                                 y3="0.272574"
                                 z3="1.887927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.732595"
                                 y3="-0.770203"
                                 z3="-0.124833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.228284"
                                 y3="-3.932148"
                                 z3="1.041056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                        </bondArray>
                        <formula concise="C14H12N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.1607999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H12N2O4/c17-10-15-13-8-12(16(18)19)6-7-14(13)20-9-11-4-2-1-3-5-11/h1-8,10,15H,9H2">
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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">15  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  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">17  C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">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">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                     </list>
                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="224">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="224">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   C  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  H  1S|2S|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="224">1.13229 0.85936 0.94147 0.89892 1.00558 1.15671 1.28886 0.19462 0.34650 0.45803 1.13259 0.85895 0.98053 0.90494 1.29863 1.00012 1.05398 0.39070 0.22206 0.35437 1.13260 0.85893 0.98233 0.90526 1.26369 1.04651 1.04089 0.36427 0.24199 0.34261 1.13245 0.85926 0.97345 0.84282 1.08500 1.30216 1.02126 0.19375 0.42889 0.37105 1.15916 0.83112 0.82546 0.74136 1.00024 0.97272 1.14036 0.18790 0.10846 0.45571 1.15949 0.83052 0.90062 0.55991 1.03365 0.96843 0.98301 0.19058 0.06587 0.27977 1.17437 0.81389 0.77720 0.27881 0.77198 0.95634 0.83445 -0.04039 0.04610 0.18095 1.17438 0.81401 0.74556 0.71599 0.83214 0.80476 0.96854 0.08307 0.10525 0.23416 1.17431 0.81400 0.75784 0.34323 0.92839 0.83147 0.83843 -0.13149 -0.04508 0.19424 1.17434 0.81389 0.75550 0.38118 0.88003 0.80929 0.92031 -0.12691 0.11100 -0.20930 1.17431 0.81398 0.74795 0.60041 0.92197 0.95090 0.76665 0.16556 0.13075 0.20570 1.17425 0.81413 0.74515 0.52267 0.93054 0.91603 0.82060 -0.00533 0.08893 0.27027 1.17432 0.81391 0.76236 0.37665 0.78223 0.95058 0.86658 -0.04347 -0.27637 0.19995 1.17434 0.81401 0.74991 0.57989 0.92573 0.93869 0.76362 0.12867 0.13876 0.20684 1.17437 0.81402 0.75469 0.53835 0.90513 0.79521 0.92468 0.11459 0.19821 0.17833 1.17437 0.81402 0.75471 0.53843 0.90264 0.80028 0.92203 0.09886 0.23378 0.16090 1.17439 0.81412 0.75665 0.50845 0.89785 0.79546 0.92759 0.04258 0.21432 0.09740 1.17439 0.81412 0.75666 0.50845 0.90034 0.78985 0.93069 0.06167 0.17685 0.11570 1.17440 0.81414 0.75748 0.52148 0.91763 0.79195 0.90709 0.16067 0.20409 -0.01729 1.17451 0.81424 0.79962 0.36921 0.90365 0.88087 0.74434 0.09226 0.13305 0.15676 0.51444 0.25651 0.51448 0.25630 0.48823 0.15596 0.51767 0.21791 0.50591 0.21182 0.51833 0.23903 0.51836 0.23924 0.48357 0.17505 0.51813 0.24484 0.51813 0.24485 0.51793 0.24254 0.51464 0.29927</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-10.4604 1.8170 -0.9883</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">10.6630</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-144.0031 -115.4669 -109.9129</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.6576 -3.9635 2.1188</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-20.8755 7.6607 13.2148 7.6576 -3.9635 2.1188</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-307.0380 22.8568 -11.0173 -38.0475 -27.4739 -9.4054 -16.9164 3.6425 -9.0079 3.9906</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8993.7292 -1560.8984 -441.2008 113.7166 -294.6538 141.9225 156.7675 -190.8992 164.6576 -1861.4847 -1344.1270 -342.4621 150.9385 -111.1341 24.1523</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="-0.895879"
                                 y3="0.158148"
                                 z3="-0.0656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.254473"
                                 y3="1.888161"
                                 z3="-0.198688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.42401"
                                 y3="-0.313283"
                                 z3="0.373795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.279789"
                                 y3="-3.472956"
                                 z3="1.034789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.552263"
                                 y3="-1.939409"
                                 z3="0.54585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.733576"
                                 y3="0.734042"
                                 z3="0.070703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.481335"
                                 y3="0.400959"
                                 z3="-0.058073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.816839"
                                 y3="1.2874"
                                 z3="-0.401853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.270588"
                                 y3="-0.750433"
                                 z3="0.277155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.228202"
                                 y3="0.760015"
                                 z3="-0.338682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.675686"
                                 y3="-0.641531"
                                 z3="0.319992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.094102"
                                 y3="1.638885"
                                 z3="-0.34523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.259262"
                                 y3="0.612623"
                                 z3="0.027585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.497386"
                                 y3="1.751237"
                                 z3="-0.303142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.834451"
                                 y3="0.193562"
                                 z3="-1.488224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.959482"
                                 y3="0.81343"
                                 z3="0.874587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.150602"
                                 y3="-0.315026"
                                 z3="-1.42562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.275821"
                                 y3="0.305626"
                                 z3="0.939912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.873355"
                                 y3="-0.259522"
                                 z3="-0.210926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.062121"
                                 y3="-3.186015"
                                 z3="0.892971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.558285"
                                 y3="1.650526"
                                 z3="-1.415146">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.648667"
                                 y3="2.098119"
                                 z3="0.332921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.294978"
                                 y3="-1.504109"
                                 z3="0.572352">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a24"
                                 x3="0.492779"
                                 y3="2.514722"
                                 z3="-0.601097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a25"
                                 x3="3.005209"
                                 y3="2.693832"
                                 z3="-0.519655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a26"
                                 x3="-3.275292"
                                 y3="0.149834"
                                 z3="-2.430683">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a27"
                                 x3="-3.497221"
                                 y3="1.251071"
                                 z3="1.767692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a28"
                                 x3="-0.466727"
                                 y3="-1.844763"
                                 z3="0.469657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a29"
                                 x3="-5.612332"
                                 y3="-0.748827"
                                 z3="-2.319044">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.834332"
                                 y3="0.352946"
                                 z3="1.880853">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a31"
                                 x3="-6.895641"
                                 y3="-0.65035"
                                 z3="-0.162576">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.245073"
                                 y3="-3.926414"
                                 z3="1.046826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                        </bondArray>
                        <formula concise="C14H12N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.1607999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H12N2O4/c17-10-15-13-8-12(16(18)19)6-7-14(13)20-9-11-4-2-1-3-5-11/h1-8,10,15H,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,15,16,14,12,11,8,20,10,13,9,7,5,6,4,2,3,1/E:(2,3)(4,5)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:32OO1O1O1NNC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2s3;s1;s1;s5s7;s8;s9;s7;s6s11;s12s13;s10;s10;s15;s16;s17s18;s4s5;s8;s8;s11;s12;s14;s15;s16;s5;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 6.390422 0.000000 6.352662 2.280973 0.000000 4.947792 6.253942 4.506280 0.000000 2.621209 6.108635 5.138853 2.361181 0.000000 5.660477 1.294564 1.290525 4.964813 4.985629 0.000000 1.398475 5.001439 5.012652 4.408628 2.418073 4.267210 0.000000 1.495474 7.099693 7.456119 6.442615 4.113767 6.590710 2.487080 0.000000 2.374148 4.802077 4.177481 3.000771 1.414869 3.773404 1.435619 3.761119 0.000000 2.424159 8.558510 8.747592 7.081132 4.728763 7.972339 3.737423 1.508003 4.785375 0.000000 3.680251 3.649454 2.768379 2.946971 2.498885 2.487822 2.458637 4.942127 1.409963 6.103612 0.000000 2.496157 4.170408 4.803754 5.425976 3.727171 3.773263 1.410816 2.932631 2.475348 4.410756 2.853809 0.000000 4.180960 2.378879 2.379768 4.320391 3.756236 1.479934 2.787296 5.138730 2.423846 6.499467 1.413847 2.424896 0.000000 3.756143 2.762461 3.644944 5.397184 4.257366 2.484954 2.438805 4.340210 2.846073 5.810864 2.478997 1.408403 1.409354 0.000000 3.265014 9.335048 9.457437 7.562598 5.284911 8.725450 4.551303 2.539181 5.483531 1.417693 6.808004 5.261751 7.265952 6.627438 0.000000 3.270933 9.338305 9.464153 7.571478 5.295473 8.730509 4.556406 2.538674 5.491468 1.417619 6.815419 5.263842 7.271038 6.630057 2.445965 0.000000 4.491793 10.706306 10.726616 8.440192 6.248838 10.051691 5.839652 3.837947 6.657379 2.456169 8.025244 6.631842 8.584762 8.001319 1.412386 2.825444 0.000000 4.496298 10.709245 10.732657 8.448310 6.257958 10.056197 5.843792 3.837808 6.664081 2.456423 8.031680 6.633633 8.589193 8.003607 2.825942 1.412403 2.448801 0.000000 4.997082 11.333192 11.312614 8.851651 6.684556 10.657086 6.390750 4.345658 7.177404 2.837712 8.574025 7.222703 9.177266 8.609353 2.448245 2.447954 1.414543 1.414520 0.000000 3.991998 6.671942 5.248638 1.259033 1.390854 5.433467 3.756086 5.475073 2.520863 5.957767 3.066969 4.981347 4.472803 5.278933 6.408436 6.419688 7.226089 7.236247 7.608138 0.000000 2.118313 6.924588 7.470562 6.854419 4.602994 6.529564 2.750112 1.107011 4.078113 2.177248 5.117689 2.860072 5.134927 4.206562 2.703520 3.421893 4.094905 4.601644 4.870140 5.965406 0.000000 2.118725 6.926762 7.472569 6.852901 4.603375 6.531653 2.751388 1.106996 4.079142 2.176351 5.119168 2.862441 5.136895 4.208878 3.423676 2.698831 4.602095 4.091175 4.868493 5.965241 1.806723 0.000000 4.553391 3.992696 2.447502 2.262921 2.777170 2.707497 3.455909 5.905275 2.180212 6.964777 1.091444 3.945152 2.186001 3.464091 7.612938 7.621648 8.759773 8.767488 9.285518 2.813762 6.120134 6.121519 0.000000 2.787215 4.819569 5.767587 6.459242 4.599816 4.648279 2.182429 2.623043 3.469517 4.122325 3.946571 1.092771 3.415648 2.165672 4.989960 4.989455 6.366715 6.366440 6.955309 5.920709 2.369889 2.373129 5.037887 0.000000 4.674864 2.410667 3.961261 6.400922 5.349689 2.678908 3.440968 5.024348 3.937864 6.528998 3.455175 2.189902 2.166898 1.092358 7.346457 7.347567 8.740209 8.741243 9.361972 6.351669 4.766117 4.768682 4.347316 2.520123 0.000000 3.354890 8.986684 9.151908 7.482849 5.279665 8.410719 4.450235 2.745413 5.367298 2.179680 6.603530 5.065372 6.996974 6.357258 1.096722 3.439954 2.177850 3.922664 3.441631 6.402165 2.496299 3.752230 7.410951 4.810243 7.040501 0.000000 3.364880 8.992479 9.163978 7.498494 5.298148 8.419805 4.459261 2.744436 5.381423 2.179522 6.616839 5.069032 7.006115 6.361904 3.439918 1.096745 3.922189 2.177729 3.441342 6.421874 3.748265 2.488615 7.426562 4.809165 7.042379 4.346070 0.000000 2.117150 6.863930 6.087314 3.242489 1.026208 5.818295 2.494111 3.520337 2.062251 3.881240 3.368223 3.903335 4.485216 4.723812 4.396548 4.407867 5.279285 5.288923 5.675192 2.077385 4.118377 4.118494 3.778494 4.590454 5.799303 4.503157 4.522496 0.000000 5.305237 11.381436 11.368461 8.997480 6.901256 10.721362 6.600513 4.714616 7.356279 3.447102 8.698693 7.387379 9.277144 8.722483 2.176975 3.920694 1.095255 3.441788 2.179842 7.797772 4.796793 5.554157 9.395254 7.132635 9.452604 2.506354 5.017439 5.954425 0.000000 5.311774 11.386087 11.378284 9.010678 6.915614 10.728587 6.606769 4.714256 7.366762 3.447312 8.708943 7.390013 9.284152 8.725971 3.921175 2.177081 3.441866 1.095237 2.179950 7.814168 5.552649 4.791817 9.407717 7.132018 9.454083 5.017897 2.506297 5.969304 4.347680 0.000000 6.054768 12.412519 12.335927 9.674157 7.591759 11.713652 7.452244 5.441172 8.178672 3.933224 9.583488 8.313239 10.234906 9.696202 3.440990 3.440842 2.180111 2.180180 1.095515 8.418417 5.945614 5.943932 10.252694 8.049766 10.456476 4.346438 4.346331 6.569420 2.511360 2.511690 0.000000 4.384394 7.775261 6.350517 2.084667 2.072084 6.543648 4.472447 5.790856 3.425045 5.995489 4.150497 5.799243 5.543197 6.255482 6.327970 6.338302 6.947548 6.957146 7.243149 1.113296 6.357332 6.355384 3.923596 6.653213 7.341653 6.411071 6.428900 2.274435 7.465611 7.481156 7.948903 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6926068 0.1436578 0.1244013</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= 212 212 212 212 212 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= 10440 NPrTT= 54412 LenC2= 8769 LenP2D= 28247.</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= 224 RedAO= T EigKep= 3.56D-04 NBF= 224</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</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= 213 213 213 213 213 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">-949.382239428678</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.396935549649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014696120970</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.086893067626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.310042482022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.562791609417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.475898541790</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.640319991604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.077528382188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.577177226340</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.063142765264</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.785557057868</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.208379831528</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.800609409319</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015052351451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.803750596083</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003141186764</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.804203568008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000452971924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.804216653044</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013085037</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.804219639751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002986706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.804161861728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000057778023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.804161956459</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000094732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.804162044831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.804162125284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000080453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.804162231818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000106533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.804162235651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.804162236019</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000368</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.804162236055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.804162236072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-949.804162236</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.465011002340e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.059041204823e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.742290767967e+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=323399630.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      171830 IEndB=      171830 NGot=   402653184 MDV=    84948755</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    84948755 LenY=    84898138</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=  25200 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">-4.11544662e+00 7.14855092e-01 -3.88821458e-01</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 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007328079 -0.006168686 0.001203084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.039111584 0.085166087 -0.019842430</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.047500034 -0.083158066 0.023681559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.063374389 -0.020757759 0.008448828</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001047186 0.001992885 -0.000565985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.071170867 -0.000513768 -0.003441994</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008494628 -0.015498587 0.004412775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003357872 -0.004625850 0.000963199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008890631 -0.003584428 0.000448054</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004651631 0.014221850 -0.003272179</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022693186 -0.010919564 0.003955329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000176780 0.003830686 -0.000989682</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013054428 -0.002733908 0.000058113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009114204 0.012812601 -0.002813124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002748187 0.000193849 -0.005223382</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002184969 0.002772551 0.004545002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003916060 -0.005752542 -0.009221766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005121705 -0.000557172 0.010472787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010097365 -0.004259009 0.000608605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.055562777 0.027147464 -0.009685151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001455980 0.002141108 -0.001135685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001709057 0.002414666 -0.000168289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006177841 0.008794601 -0.002593063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002603323 0.002798465 -0.000874142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000159999 -0.002524731 0.000649268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002558921 0.000864664 -0.003881679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002195342 0.002745631 0.003193130</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001266104 -0.000761320 0.000242111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001814000 -0.001709634 -0.003214713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002177876 0.000048372 0.003428159</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003851323 -0.001429655 0.000163000</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006540025 -0.002990802 0.000450261</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.085166087</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.019116071</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-949.824934888636</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.825598807858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000663919222</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.825378086659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000220721199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.825616987600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000238900941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.825652415066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035427466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.825654738538</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002323472</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.825674284550</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019546012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.825674049655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000234895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.825674547870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000498215</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.825674560331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000012461</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.825674674356</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000114025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.825674683087</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.825674683426</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000339</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.825674683478</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.825674683460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000018</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-949.825674683</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">15</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.454291787104e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.012478595338e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.719644659660e+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=323399630.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      171830 IEndB=      171830 NGot=   402653184 MDV=    84948755</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    84948755 LenY=    84898138</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=  25200 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="224">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="224">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="224">-18.832818 -18.790365 -18.789487 -18.757968 -14.201634 -14.060848 -10.015394 -10.003209 -9.991919 -9.983697 -9.971144 -9.945181 -9.941497 -9.939472 -9.934653 -9.934631 -9.933288 -9.932977 -9.932409 -9.932354 -1.099276 -1.007119 -0.967110 -0.943503 -0.884073 -0.814771 -0.805819 -0.749526 -0.724929 -0.714192 -0.701602 -0.667083 -0.629890 -0.619443 -0.574346 -0.573898 -0.550531 -0.544771 -0.517832 -0.499659 -0.487971 -0.478792 -0.461337 -0.458713 -0.453883 -0.448790 -0.434984 -0.423586 -0.415748 -0.414660 -0.400643 -0.398269 -0.395185 -0.394135 -0.367204 -0.359671 -0.359352 -0.349511 -0.335426 -0.327201 -0.319241 -0.311789 -0.293544 -0.258770 -0.253643 -0.253281 -0.247980 -0.244307 -0.228595 -0.221113 -0.214671 -0.128422 -0.076559 -0.075793 -0.064413 -0.045479 -0.018981 0.019097 0.052376 0.061731 0.064942 0.074659 0.082181 0.087975 0.103473 0.108360 0.115248 0.115652 0.124484 0.125328 0.132952 0.133662 0.146009 0.153119 0.163594 0.175000 0.178852 0.182866 0.194750 0.208513 0.220182 0.224160 0.227849 0.241562 0.243381 0.247938 0.260559 0.261524 0.265701 0.276464 0.277681 0.281747 0.293255 0.301066 0.313770 0.315332 0.318561 0.323927 0.326863 0.331881 0.334497 0.342648 0.348000 0.357382 0.358258 0.369213 0.374611 0.376778 0.376871 0.384244 0.387085 0.396610 0.405720 0.407705 0.408946 0.418834 0.442352 0.455413 0.470514 0.474170 0.482402 0.500245 0.500879 0.509672 0.536243 0.539802 0.541484 0.566316 0.566850 0.583830 0.586088 0.598725 0.600577 0.613688 0.625595 0.637107 0.637461 0.665571 0.687266 0.703862 0.707772 0.716142 0.729057 0.737435 0.749922 0.762216 0.793704 0.804370 0.822377 0.828706 0.856936 0.873891 0.882812 0.897837 0.899522 0.910765 0.916555 0.949414 0.968500 0.983887 1.005139 1.036502 1.058659 1.071490 1.072163 1.083920 1.100683 1.115411 1.140007 1.157317 1.202415 1.230690 1.260434 1.276317 1.314525 1.325673 1.371808 1.406695 1.452541 1.492789 1.558020 1.624161 1.764687 1.786569 22.231333 22.303287 22.397929 22.491507 22.526103 22.535203 22.562165 22.579953 22.635321 22.639676 22.640387 22.685502 22.751071 22.753251 31.353860 31.470240 41.456935 41.496903 41.530863 41.568610</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="224">29.116063 29.116769 29.116913 29.117915 22.046859 22.044352 15.957950 15.955380 15.957799 15.955306 15.954102 15.954643 15.954284 15.954066 15.953991 15.955927 15.956058 15.953143 15.955776 15.956160 2.493775 2.502638 2.509178 2.817515 2.133143 1.634114 1.522875 1.761238 1.767464 1.700825 1.608019 1.763970 1.914943 1.754640 1.428436 1.536672 1.475098 1.747971 1.823666 1.518825 1.089494 2.161880 1.325849 1.573749 1.699063 1.601157 1.602815 2.062139 1.366690 1.342076 1.199347 1.455236 1.646224 1.324727 2.249199 1.370807 1.634565 1.063390 1.568432 1.379870 1.947028 1.565834 1.658527 2.415440 1.217811 1.147900 2.383341 1.596100 2.574264 2.341202 1.801973 2.487767 1.732370 1.559910 1.382772 1.893216 2.059465 1.985362 2.017091 1.361136 1.263953 2.018437 1.649460 2.015854 2.082569 1.273470 1.573201 1.242561 1.626922 1.376183 1.279185 1.944389 1.750512 1.466592 2.233554 2.373582 1.314249 1.873719 0.852338 1.609219 1.873841 1.720099 1.153201 1.710339 1.181946 1.983740 2.208300 1.254523 1.614959 1.724821 1.293369 1.920243 1.073957 1.244546 2.131720 1.329922 1.687821 1.524303 1.635052 1.826318 1.596539 1.845292 1.864802 1.534715 1.451185 1.929002 2.266037 1.675259 1.844510 1.643896 2.030294 2.066019 2.121824 1.813439 2.490356 2.102318 1.791031 1.877241 1.915422 1.721423 2.578421 3.090399 2.131057 2.048975 2.133510 1.945991 2.641270 2.236631 2.136864 3.158639 2.228117 3.046395 2.001769 2.210974 2.525434 2.839625 1.871461 2.263660 2.661811 2.370688 2.720649 2.661748 2.587367 2.434625 2.359306 2.417073 2.365140 2.757488 2.298293 2.770783 2.811793 2.833882 2.879708 2.761456 2.960955 2.835456 2.632382 2.846006 2.866014 2.844946 3.059879 2.829968 2.895821 2.937054 2.609287 2.761529 2.849817 2.982320 2.543858 2.916010 2.826017 2.630532 3.307324 2.659456 2.793098 3.103880 3.647384 3.263845 3.213573 3.605433 4.724412 4.885915 5.347157 5.403929 57.410430 57.407263 57.395560 57.408747 57.406561 57.410414 57.405755 57.401885 57.388682 57.396245 57.395093 57.398135 57.381408 57.384115 80.066743 80.073199 105.851930 105.849495 105.840745 105.838096</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.454291787104D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2110.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-26T17:02:00.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="32">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="32">O O O O 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 H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.282334 -0.196882 -0.179086 -0.210118 -0.422483 0.028160 0.206305 -0.477881 0.294668 0.490658 -0.478185 -0.277243 0.393262 -0.420459 -0.397586 -0.400024 -0.228802 -0.228711 -0.231628 -0.068499 0.229046 0.229217 0.355811 0.264417 0.282266 0.242648 0.242405 0.341377 0.237030 0.237028 0.239534 0.186087</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="66">-14.06085 -10.01539 -10.00321 -9.99192 -9.98370 -9.97114 -9.94518 -9.94150 -9.93947 -9.93465 -9.93463 -9.93329 -9.93298 -9.93241 -9.93235 -1.09928 -1.00712 -0.96711 -0.94350 -0.88407 -0.81477 -0.80582 -0.74953 -0.72493 -0.71419 -0.70160 -0.66708 -0.62989 -0.61944 -0.57435 -0.57390 -0.55053 -0.54477 -0.51783 -0.49966 -0.48797 -0.47879 -0.46134 -0.45871 -0.45388 -0.44879 -0.43498 -0.42359 -0.41575 -0.41466 -0.40064 -0.39827 -0.39518 -0.39414 -0.36720 -0.35967 -0.35935 -0.34951 -0.33543 -0.32720 -0.31924 -0.31179 -0.29354 -0.25877 -0.25364 -0.25328 -0.24798 -0.24431 -0.22859 -0.22111 -0.21467</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="153">-0.12842 -0.07656 -0.07579 -0.06441 -0.04548 -0.01898 0.01910 0.05238 0.06173 0.06494 0.07466 0.08218 0.08798 0.10347 0.10836 0.11525 0.11565 0.12448 0.12533 0.13295 0.13366 0.14601 0.15312 0.16359 0.17500 0.17885 0.18287 0.19475 0.20851 0.22018 0.22416 0.22785 0.24156 0.24338 0.24794 0.26056 0.26152 0.26570 0.27646 0.27768 0.28175 0.29326 0.30107 0.31377 0.31533 0.31856 0.32393 0.32686 0.33188 0.33450 0.34265 0.34800 0.35738 0.35826 0.36921 0.37461 0.37678 0.37687 0.38424 0.38708 0.39661 0.40572 0.40770 0.40895 0.41883 0.44235 0.45541 0.47051 0.47417 0.48240 0.50024 0.50088 0.50967 0.53624 0.53980 0.54148 0.56632 0.56685 0.58383 0.58609 0.59873 0.60058 0.61369 0.62560 0.63711 0.63746 0.66557 0.68727 0.70386 0.70777 0.71614 0.72906 0.73744 0.74992 0.76222 0.79370 0.80437 0.82238 0.82871 0.85694 0.87389 0.88281 0.89784 0.89952 0.91077 0.91655 0.94941 0.96850 0.98389 1.00514 1.03650 1.05866 1.07149 1.07216 1.08392 1.10068 1.11541 1.14001 1.15732 1.20241 1.23069 1.26043 1.27632 1.31452 1.32567 1.37181 1.40669 1.45254 1.49279 1.55802 1.62416 1.76469 1.78657 22.23133 22.30329 22.39793 22.49151 22.52610 22.53520 22.56216 22.57995 22.63532 22.63968 22.64039 22.68550 22.75107 22.75325 31.35386 31.47024 41.45694 41.49690 41.53086 41.56861</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="224">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="224">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="224">-18.83282 -18.79036 -18.78949 -18.75797 -14.20163 -14.06085 -10.01539 -10.00321 -9.99192 -9.98370 -9.97114 -9.94518 -9.94150 -9.93947 -9.93465 -9.93463 -9.93329 -9.93298 -9.93241 -9.93235 -1.09928 -1.00712 -0.96711 -0.94350 -0.88407 -0.81477 -0.80582 -0.74953 -0.72493 -0.71419 -0.70160 -0.66708 -0.62989 -0.61944 -0.57435 -0.57390 -0.55053 -0.54477 -0.51783 -0.49966 -0.48797 -0.47879 -0.46134 -0.45871 -0.45388 -0.44879 -0.43498 -0.42359 -0.41575 -0.41466 -0.40064 -0.39827 -0.39518 -0.39414 -0.36720 -0.35967 -0.35935 -0.34951 -0.33543 -0.32720 -0.31924 -0.31179 -0.29354 -0.25877 -0.25364 -0.25328 -0.24798 -0.24431 -0.22859 -0.22111 -0.21467 -0.12842 -0.07656 -0.07579 -0.06441 -0.04548 -0.01898 0.01910 0.05238 0.06173 0.06494 0.07466 0.08218 0.08798 0.10347 0.10836 0.11525 0.11565 0.12448 0.12533 0.13295 0.13366 0.14601 0.15312 0.16359 0.17500 0.17885 0.18287 0.19475 0.20851 0.22018 0.22416 0.22785 0.24156 0.24338 0.24794 0.26056 0.26152 0.26570 0.27646 0.27768 0.28175 0.29326 0.30107 0.31377 0.31533 0.31856 0.32393 0.32686 0.33188 0.33450 0.34265 0.34800 0.35738 0.35826 0.36921 0.37461 0.37678 0.37687 0.38424 0.38708 0.39661 0.40572 0.40770 0.40895 0.41883 0.44235 0.45541 0.47051 0.47417 0.48240 0.50024 0.50088 0.50967 0.53624 0.53980 0.54148 0.56632 0.56685 0.58383 0.58609 0.59873 0.60058 0.61369 0.62560 0.63711 0.63746 0.66557 0.68727 0.70386 0.70777 0.71614 0.72906 0.73744 0.74992 0.76222 0.79370 0.80437 0.82238 0.82871 0.85694 0.87389 0.88281 0.89784 0.89952 0.91077 0.91655 0.94941 0.96850 0.98389 1.00514 1.03650 1.05866 1.07149 1.07216 1.08392 1.10068 1.11541 1.14001 1.15732 1.20241 1.23069 1.26043 1.27632 1.31452 1.32567 1.37181 1.40669 1.45254 1.49279 1.55802 1.62416 1.76469 1.78657 22.23133 22.30329 22.39793 22.49151 22.52610 22.53520 22.56216 22.57995 22.63532 22.63968 22.64039 22.68550 22.75107 22.75325 31.35386 31.47024 41.45694 41.49690 41.53086 41.56861</array>
                        <matrix cols="224"
                                dataType="xsd:double"
                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">18  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">19  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="224">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="224">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   C  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  H  1S|2S|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="224">1.13234 0.85935 0.94227 0.91100 0.98542 1.15261 1.28883 0.20623 0.35973 0.46377 1.13276 0.85884 0.99011 0.92864 1.29439 0.94801 1.04542 0.41510 0.23418 0.37069 1.13276 0.85882 0.99196 0.92999 1.23586 1.01745 1.03187 0.37812 0.26450 0.35988 1.13255 0.85919 0.97686 0.86451 1.06388 1.28638 1.01859 0.22270 0.43358 0.38074 1.15914 0.83112 0.82720 0.72907 1.00694 0.98011 1.13744 0.19085 0.09613 0.44614 1.15966 0.83046 0.89421 0.64837 1.00462 0.94309 0.96067 0.17721 0.06797 0.29773 1.17441 0.81391 0.77447 0.31509 0.76038 0.95058 0.83097 -0.04565 0.04511 0.18687 1.17440 0.81404 0.74360 0.71687 0.82905 0.79669 0.96709 0.08438 0.11274 0.21681 1.17431 0.81402 0.75863 0.34817 0.92718 0.83098 0.83632 -0.14238 -0.05936 0.19373 1.17436 0.81395 0.75387 0.39656 0.87683 0.80555 0.91271 -0.13748 0.13336 -0.19730 1.17432 0.81399 0.75056 0.59520 0.91717 0.94683 0.76785 0.16735 0.13852 0.20315 1.17429 0.81414 0.74569 0.53626 0.92658 0.90980 0.81148 0.00217 0.08011 0.26809 1.17436 0.81395 0.76383 0.38024 0.77282 0.94793 0.86161 -0.07874 -0.26599 0.19874 1.17436 0.81402 0.75110 0.58511 0.91906 0.93757 0.76136 0.12972 0.13666 0.20690 1.17441 0.81404 0.75493 0.55253 0.90406 0.78067 0.92011 0.10808 0.20574 0.17203 1.17441 0.81404 0.75495 0.55242 0.90165 0.78795 0.91523 0.09275 0.23619 0.15796 1.17442 0.81414 0.75661 0.52046 0.89542 0.78539 0.92245 0.03806 0.22032 0.09709 1.17442 0.81414 0.75660 0.52054 0.89818 0.78043 0.92465 0.05555 0.18836 0.11162 1.17444 0.81416 0.75795 0.53412 0.91848 0.77889 0.89947 0.15569 0.20876 -0.01565 1.17455 0.81429 0.79687 0.37431 0.90109 0.86896 0.73672 0.09071 0.14293 0.16798 0.51311 0.26009 0.51313 0.26001 0.49473 0.14788 0.51520 0.22257 0.50590 0.20661 0.51511 0.24685 0.51512 0.24702 0.48288 0.16802 0.51510 0.25001 0.51510 0.24997 0.51497 0.24794 0.51109 0.31190</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 C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="32">-0.301540 -0.218133 -0.201221 -0.238961 -0.404131 0.016010 0.193856 -0.455676 0.318399 0.467591 -0.474948 -0.268604 0.431246 -0.415868 -0.386605 -0.387548 -0.224372 -0.224497 -0.226301 -0.068398 0.226804 0.226851 0.357395 0.262234 0.287486 0.238046 0.237863 0.349101 0.234892 0.234937 0.237089 0.177004</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">-4.43212215e+00 8.82027707e-01 -4.54331813e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-11.2653 2.2419 -1.1548</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">11.5441</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-145.6062 -119.1843 -110.4675</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.8131 -4.1113 3.0218</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-20.5202 5.9017 14.6185 7.8131 -4.1113 3.0218</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-357.3947 36.0419 -12.8193 -46.2123 -27.2143 -11.8472 -22.3238 5.4351 -12.6394 5.0869</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9400.5038 -1679.7758 -451.8837 92.2743 -302.2739 184.9092 183.1209 -204.0142 175.0877 -1975.8857 -1406.2697 -359.7758 164.0595 -127.2769 30.5481</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">-949.8256747</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.408E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.443E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-15.2562937,4.3877844,10.8685093,5.8088172,-3.05662,2.2466609</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C14H12N2O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-4.4321221 0.8820277 -0.4543318</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="-0.89587948"
                        y3="0.15814801"
                        z3="-0.06560024">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000141577 -0.000111049 0.000050629</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000087379 0.000249441 -0.000064247</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000159825 -0.000252644 0.000067958</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000139837 -0.000060122 -0.000405601</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000122221 -0.000047813 -0.000214642</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000320754 -0.000014621 -0.000000819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000141698 -0.000125460 0.000025017</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000040666 0.000015267 -0.000008757</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000065202 0.000005752 -0.000026659</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000072842 0.000040622 -0.000016523</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000126642 -0.000038690 0.000001793</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000127829 0.000052708 -0.000002885</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000071597 0.000017285 -0.000010342</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000040083 0.000047016 -0.000012119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000026820 0.000003995 -0.000011158</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000023038 -0.000008316 0.000022302</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000016535 -0.000011071 -0.000033657</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000009181 0.000012754 0.000037203</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000019980 -0.000013479 -0.000004635</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000129054 0.000369934 0.001013314</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000008481 -0.000013090 -0.000014780</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000011865 0.000007402 0.000008383</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000012730 -0.000003993 0.000014700</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000013169 0.000029790 -0.000010842</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000008088 0.000022314 -0.000007030</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000009809 0.000006289 -0.000030235</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000007807 0.000024802 0.000021650</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000024747 -0.000054662 -0.000049260</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000008567 -0.000010232 -0.000023350</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000010869 0.000004517 0.000023930</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000022278 -0.000009628 0.000001773</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000106573 -0.000135018 -0.000341109</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="5.25447333"
                        y3="1.88816123"
                        z3="-0.19868788"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.42400955"
                        y3="-0.31328336"
                        z3="0.3737952"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.27978929"
                        y3="-3.47295583"
                        z3="1.03478851"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.55226271"
                        y3="-1.93940937"
                        z3="0.54585005"/>
                  <atom elementType="N"
                        id="a6"
                        x3="4.73357634"
                        y3="0.73404216"
                        z3="0.07070254"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.48133497"
                        y3="0.40095942"
                        z3="-0.0580726"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.81683893"
                        y3="1.28739973"
                        z3="-0.40185339"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.27058778"
                        y3="-0.75043255"
                        z3="0.2771554"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.22820217"
                        y3="0.76001458"
                        z3="-0.33868225"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.67568605"
                        y3="-0.6415309"
                        z3="0.31999191"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.09410191"
                        y3="1.63888459"
                        z3="-0.34523012"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.25926186"
                        y3="0.61262252"
                        z3="0.0275855"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.49738563"
                        y3="1.75123733"
                        z3="-0.30314184"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.83445131"
                        y3="0.19356241"
                        z3="-1.48822429"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.95948167"
                        y3="0.81343032"
                        z3="0.87458689"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.15060167"
                        y3="-0.3150262"
                        z3="-1.42561983"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.27582138"
                        y3="0.30562618"
                        z3="0.93991169"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.87335472"
                        y3="-0.25952229"
                        z3="-0.21092636"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.06212075"
                        y3="-3.18601507"
                        z3="0.89297121"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.55828491"
                        y3="1.65052632"
                        z3="-1.4151463"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.64866705"
                        y3="2.09811864"
                        z3="0.33292138"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.29497806"
                        y3="-1.5041094"
                        z3="0.57235215"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.49277898"
                        y3="2.51472205"
                        z3="-0.60109661"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.00520922"
                        y3="2.69383174"
                        z3="-0.51965478"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.27529195"
                        y3="0.14983356"
                        z3="-2.43068282"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.49722065"
                        y3="1.25107069"
                        z3="1.76769157"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.4667268"
                        y3="-1.84476278"
                        z3="0.46965684"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.61233207"
                        y3="-0.7488269"
                        z3="-2.31904381"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.83433222"
                        y3="0.35294622"
                        z3="1.88085341"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.89564089"
                        y3="-0.65034997"
                        z3="-0.16257648"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.24507345"
                        y3="-3.9264141"
                        z3="1.04682633"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.1607999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C14H12N2O4/c17-10-15-13-8-12(16(18)19)6-7-14(13)20-9-11-4-2-1-3-5-11/h1-8,10,15H,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,15,16,14,12,11,8,20,10,13,9,7,5,6,4,2,3,1/E:(2,3)(4,5)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:32OO1O1O1NNC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2s3;s1;s1;s5s7;s8;s9;s7;s6s11;s12s13;s10;s10;s15;s16;s17s18;s4s5;s8;s8;s11;s12;s14;s15;s16;s5;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000264618</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Feb-2018</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(C14H12N2O4)]</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="-0.89588"
                        y3="0.15815"
                        z3="-0.0656"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.25447"
                        y3="1.88816"
                        z3="-0.19869"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.42401"
                        y3="-0.31328"
                        z3="0.3738"/>
                  <atom elementType="O"
                        id="a4"
                        x3="2.27979"
                        y3="-3.47296"
                        z3="1.03479"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.55226"
                        y3="-1.93941"
                        z3="0.54585"/>
                  <atom elementType="N"
                        id="a6"
                        x3="4.73358"
                        y3="0.73404"
                        z3="0.0707"/>
                  <atom elementType="C"
                        id="a7"
                        x3="0.48134"
                        y3="0.40096"
                        z3="-0.05807"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.81684"
                        y3="1.2874"
                        z3="-0.40185"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.27059"
                        y3="-0.75043"
                        z3="0.27716"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.2282"
                        y3="0.76002"
                        z3="-0.33868"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.67569"
                        y3="-0.64153"
                        z3="0.31999"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.0941"
                        y3="1.63889"
                        z3="-0.34523"/>
                  <atom elementType="C"
                        id="a13"
                        x3="3.25926"
                        y3="0.61262"
                        z3="0.02759"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.49739"
                        y3="1.75124"
                        z3="-0.30314"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.83445"
                        y3="0.19356"
                        z3="-1.48822"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.95948"
                        y3="0.81343"
                        z3="0.87459"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.1506"
                        y3="-0.31503"
                        z3="-1.42562"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.27582"
                        y3="0.30563"
                        z3="0.93991"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-5.87336"
                        y3="-0.25952"
                        z3="-0.21093"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.06212"
                        y3="-3.18602"
                        z3="0.89297"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-1.55829"
                        y3="1.65053"
                        z3="-1.41515"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-1.64867"
                        y3="2.09812"
                        z3="0.33292"/>
                  <atom elementType="H"
                        id="a23"
                        x3="3.29498"
                        y3="-1.50411"
                        z3="0.57235"/>
                  <atom elementType="H"
                        id="a24"
                        x3="0.49278"
                        y3="2.51472"
                        z3="-0.6011"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.00521"
                        y3="2.69383"
                        z3="-0.51966"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-3.27529"
                        y3="0.14983"
                        z3="-2.43068"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.49722"
                        y3="1.25107"
                        z3="1.76769"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-0.46673"
                        y3="-1.84476"
                        z3="0.46966"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-5.61233"
                        y3="-0.74883"
                        z3="-2.31904"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.83433"
                        y3="0.35295"
                        z3="1.88085"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-6.89564"
                        y3="-0.65035"
                        z3="-0.16258"/>
                  <atom elementType="H"
                        id="a32"
                        x3="0.24507"
                        y3="-3.92641"
                        z3="1.04683"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a5 a28" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a21" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a23" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a24" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a29" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a30" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
               </bondArray>
               <formula concise="C14H12N2O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">260.1607999999998</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/C14H12N2O4/c17-10-15-13-8-12(16(18)19)6-7-14(13)20-9-11-4-2-1-3-5-11/h1-8,10,15H,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,15,16,14,12,11,8,20,10,13,9,7,5,6,4,2,3,1/E:(2,3)(4,5)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:32OO1O1O1NNC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2s3;s1;s1;s5s7;s8;s9;s7;s6s11;s12s13;s10;s10;s15;s16;s17s18;s4s5;s8;s8;s11;s12;s14;s15;s16;s5;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26878.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=000264618-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000264618</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 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="32">0 0 0 0 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 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">0.000996 0.000149 0.036893 0.009738</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.936213e-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">1397.5790948396</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">224</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">528</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">224</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">71</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">71</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="-0.895879"
                                 y3="0.158148"
                                 z3="-0.0656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.254473"
                                 y3="1.888161"
                                 z3="-0.198688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.42401"
                                 y3="-0.313283"
                                 z3="0.373795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.279789"
                                 y3="-3.472956"
                                 z3="1.034789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.552263"
                                 y3="-1.939409"
                                 z3="0.54585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.733576"
                                 y3="0.734042"
                                 z3="0.070703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.481335"
                                 y3="0.400959"
                                 z3="-0.058073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.816839"
                                 y3="1.2874"
                                 z3="-0.401853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.270588"
                                 y3="-0.750433"
                                 z3="0.277155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.228202"
                                 y3="0.760015"
                                 z3="-0.338682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.675686"
                                 y3="-0.641531"
                                 z3="0.319992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.094102"
                                 y3="1.638885"
                                 z3="-0.34523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.259262"
                                 y3="0.612623"
                                 z3="0.027585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.497386"
                                 y3="1.751237"
                                 z3="-0.303142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.834451"
                                 y3="0.193562"
                                 z3="-1.488224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.959482"
                                 y3="0.81343"
                                 z3="0.874587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.150602"
                                 y3="-0.315026"
                                 z3="-1.42562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.275821"
                                 y3="0.305626"
                                 z3="0.939912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.873355"
                                 y3="-0.259522"
                                 z3="-0.210926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.062121"
                                 y3="-3.186015"
                                 z3="0.892971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.558285"
                                 y3="1.650526"
                                 z3="-1.415146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.648667"
                                 y3="2.098119"
                                 z3="0.332921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.294978"
                                 y3="-1.504109"
                                 z3="0.572352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.492779"
                                 y3="2.514722"
                                 z3="-0.601097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.005209"
                                 y3="2.693832"
                                 z3="-0.519655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.275292"
                                 y3="0.149834"
                                 z3="-2.430683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.497221"
                                 y3="1.251071"
                                 z3="1.767692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.466727"
                                 y3="-1.844763"
                                 z3="0.469657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.612332"
                                 y3="-0.748827"
                                 z3="-2.319044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.834332"
                                 y3="0.352946"
                                 z3="1.880853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.895641"
                                 y3="-0.65035"
                                 z3="-0.162576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.245073"
                                 y3="-3.926414"
                                 z3="1.046826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                        </bondArray>
                        <formula concise="C14H12N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.1607999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H12N2O4/c17-10-15-13-8-12(16(18)19)6-7-14(13)20-9-11-4-2-1-3-5-11/h1-8,10,15H,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,15,16,14,12,11,8,20,10,13,9,7,5,6,4,2,3,1/E:(2,3)(4,5)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:32OO1O1O1NNC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2s3;s1;s1;s5s7;s8;s9;s7;s6s11;s12s13;s10;s10;s15;s16;s17s18;s4s5;s8;s8;s11;s12;s14;s15;s16;s5;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="528">0.000000 6.390422 0.000000 6.352662 2.280972 0.000000 4.947791 6.253942 4.506281 0.000000 2.621208 6.108634 5.138853 2.361181 0.000000 5.660477 1.294564 1.290525 4.964813 4.985628 0.000000 1.398475 5.001439 5.012653 4.408628 2.418073 4.267210 0.000000 1.495474 7.099693 7.456119 6.442615 4.113767 6.590709 2.487080 0.000000 2.374148 4.802077 4.177482 3.000771 1.414868 3.773404 1.435619 3.761120 0.000000 2.424159 8.558510 8.747592 7.081132 4.728763 7.972338 3.737423 1.508002 4.785376 0.000000 3.680251 3.649454 2.768380 2.946971 2.498885 2.487822 2.458637 4.942127 1.409963 6.103612 0.000000 2.496157 4.170408 4.803755 5.425977 3.727171 3.773263 1.410817 2.932631 2.475349 4.410756 2.853809 0.000000 4.180960 2.378879 2.379768 4.320392 3.756236 1.479934 2.787296 5.138730 2.423846 6.499467 1.413848 2.424896 0.000000 3.756142 2.762460 3.644944 5.397184 4.257365 2.484953 2.438805 4.340210 2.846073 5.810864 2.478997 1.408403 1.409353 0.000000 3.265014 9.335047 9.457437 7.562597 5.284911 8.725449 4.551302 2.539181 5.483531 1.417693 6.808003 5.261751 7.265952 6.627438 0.000000 3.270934 9.338305 9.464153 7.571478 5.295473 8.730509 4.556407 2.538674 5.491468 1.417620 6.815419 5.263843 7.271038 6.630058 2.445965 0.000000 4.491794 10.706306 10.726617 8.440192 6.248839 10.051691 5.839652 3.837948 6.657380 2.456170 8.025245 6.631843 8.584763 8.001320 1.412386 2.825444 0.000000 4.496298 10.709245 10.732657 8.448309 6.257957 10.056197 5.843792 3.837808 6.664081 2.456423 8.031679 6.633633 8.589193 8.003607 2.825942 1.412402 2.448802 0.000000 4.997083 11.333192 11.312614 8.851651 6.684557 10.657085 6.390750 4.345658 7.177405 2.837712 8.574025 7.222703 9.177266 8.609353 2.448245 2.447953 1.414544 1.414520 0.000000 3.991998 6.671941 5.248639 1.259033 1.390854 5.433466 3.756086 5.475073 2.520862 5.957767 3.066968 4.981348 4.472804 5.278933 6.408436 6.419688 7.226089 7.236247 7.608139 0.000000 2.118313 6.924587 7.470562 6.854419 4.602994 6.529564 2.750112 1.107011 4.078113 2.177248 5.117689 2.860072 5.134927 4.206562 2.703519 3.421893 4.094905 4.601644 4.870139 5.965405 0.000000 2.118725 6.926762 7.472569 6.852902 4.603375 6.531653 2.751388 1.106996 4.079143 2.176351 5.119168 2.862441 5.136896 4.208879 3.423676 2.698832 4.602096 4.091175 4.868494 5.965241 1.806723 0.000000 4.553390 3.992696 2.447503 2.262922 2.777170 2.707496 3.455909 5.905275 2.180212 6.964777 1.091444 3.945152 2.186001 3.464090 7.612938 7.621648 8.759774 8.767487 9.285518 2.813762 6.120133 6.121519 0.000000 2.787215 4.819569 5.767588 6.459243 4.599816 4.648279 2.182430 2.623043 3.469517 4.122324 3.946571 1.092771 3.415648 2.165672 4.989960 4.989455 6.366715 6.366440 6.955309 5.920709 2.369889 2.373128 5.037887 0.000000 4.674863 2.410667 3.961261 6.400922 5.349689 2.678909 3.440969 5.024348 3.937865 6.528998 3.455176 2.189901 2.166898 1.092359 7.346457 7.347567 8.740209 8.741243 9.361972 6.351669 4.766117 4.768681 4.347316 2.520123 0.000000 3.354891 8.986683 9.151909 7.482849 5.279665 8.410719 4.450235 2.745413 5.367298 2.179680 6.603530 5.065372 6.996974 6.357258 1.096722 3.439954 2.177851 3.922665 3.441631 6.402165 2.496298 3.752230 7.410951 4.810243 7.040500 0.000000 3.364880 8.992479 9.163979 7.498495 5.298149 8.419805 4.459262 2.744436 5.381424 2.179523 6.616839 5.069032 7.006115 6.361905 3.439918 1.096746 3.922189 2.177729 3.441342 6.421874 3.748266 2.488616 7.426562 4.809166 7.042380 4.346070 0.000000 2.117150 6.863930 6.087315 3.242489 1.026208 5.818294 2.494111 3.520338 2.062251 3.881240 3.368223 3.903336 4.485217 4.723812 4.396548 4.407867 5.279285 5.288922 5.675192 2.077385 4.118377 4.118495 3.778494 4.590455 5.799304 4.503157 4.522497 0.000000 5.305237 11.381435 11.368462 8.997480 6.901256 10.721362 6.600513 4.714617 7.356279 3.447102 8.698693 7.387379 9.277144 8.722483 2.176975 3.920694 1.095255 3.441788 2.179843 7.797772 4.796793 5.554157 9.395254 7.132634 9.452604 2.506354 5.017439 5.954425 0.000000 5.311774 11.386087 11.378284 9.010678 6.915614 10.728586 6.606768 4.714255 7.366762 3.447311 8.708942 7.390012 9.284152 8.725971 3.921174 2.177080 3.441865 1.095237 2.179949 7.814168 5.552648 4.791817 9.407716 7.132018 9.454082 5.017896 2.506296 5.969303 4.347680 0.000000 6.054768 12.412518 12.335928 9.674156 7.591760 11.713652 7.452244 5.441173 8.178672 3.933224 9.583488 8.313240 10.234907 9.696202 3.440990 3.440841 2.180111 2.180180 1.095515 8.418417 5.945614 5.943933 10.252694 8.049766 10.456476 4.346439 4.346331 6.569420 2.511361 2.511689 0.000000 4.384394 7.775261 6.350518 2.084667 2.072084 6.543648 4.472447 5.790856 3.425044 5.995489 4.150497 5.799243 5.543198 6.255481 6.327969 6.338302 6.947548 6.957145 7.243148 1.113297 6.357332 6.355384 3.923596 6.653213 7.341653 6.411071 6.428901 2.274435 7.465610 7.481156 7.948902 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C14H12N2O4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.978768"
                                 y3="-0.187055"
                                 z3="0.000139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.138281"
                                 y3="-2.03616"
                                 z3="0.000576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.359923"
                                 y3="0.234018"
                                 z3="0.001534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="2.286902"
                                 y3="3.52993"
                                 z3="-0.00752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.520644"
                                 y3="1.962943"
                                 z3="0.000215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="4.643959"
                                 y3="-0.83969"
                                 z3="0.000956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.394412"
                                 y3="-0.451832"
                                 z3="0.000015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.927499"
                                 y3="-1.343063"
                                 z3="0.000017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.211795"
                                 y3="0.728374"
                                 z3="0.000176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.328187"
                                 y3="-0.784364"
                                 z3="0.000716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.61603"
                                 y3="0.601406"
                                 z3="0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.978692"
                                 y3="-1.735974"
                                 z3="0.000517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.17072"
                                 y3="-0.699087"
                                 z3="0.000622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.38104"
                                 y3="-1.866428"
                                 z3="0.00062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.98894"
                                 y3="-0.506228"
                                 z3="1.223786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.99451"
                                 y3="-0.519248"
                                 z3="-1.222138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.294773"
                                 y3="0.031949"
                                 z3="1.22503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.300394"
                                 y3="0.018847"
                                 z3="-1.22373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-5.952526"
                                 y3="0.2952"
                                 z3="0.000696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.060621"
                                 y3="3.244699"
                                 z3="-0.001174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.726748"
                                 y3="-1.951393"
                                 z3="0.902849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-1.728643"
                                 y3="-1.950418"
                                 z3="-0.903872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="3.256419"
                                 y3="1.485233"
                                 z3="0.000811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="0.355926"
                                 y3="-2.633922"
                                 z3="0.001186">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.867225"
                                 y3="-2.844626"
                                 z3="0.000953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-3.480204"
                                 y3="-0.7098"
                                 z3="2.17381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.489867"
                                 y3="-0.732766"
                                 z3="-2.172189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-0.501847"
                                 y3="1.875678"
                                 z3="0.000537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-5.798941"
                                 y3="0.241656"
                                 z3="2.174462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.808599"
                                 y3="0.21855"
                                 z3="-2.173146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-6.966854"
                                 y3="0.709074"
                                 z3="0.000886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="0.260319"
                                 y3="4.018599"
                                 z3="-0.006226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a5 a28" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a21" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a23" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a24" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a29" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a30" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                        </bondArray>
                        <formula concise="C14H12N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">260.1607999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C14H12N2O4/c17-10-15-13-8-12(16(18)19)6-7-14(13)20-9-11-4-2-1-3-5-11/h1-8,10,15H,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:19,17,18,15,16,14,12,11,8,20,10,13,9,7,5,6,4,2,3,1/E:(2,3)(4,5)(18,19)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.1,18.1,19.1/rA:32OO1O1O1NNC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s2s3;s1;s1;s5s7;s8;s9;s7;s6s11;s12s13;s10;s10;s15;s16;s17s18;s4s5;s8;s8;s11;s12;s14;s15;s16;s5;s17;s18;s19;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6926068 0.1436578 0.1244013</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= 10440 NPrTT= 54412 LenC2= 8769 LenP2D= 28247.</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= 224 RedAO= T EigKep= 3.56D-04 NBF= 224</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224</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= 213 213 213 213 213 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">-949.389006038631</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.412473972045</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023467933414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-947.121499891631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.290974080414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.535353646147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.413853754516</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.488281842107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.047071804040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.738196752306</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.249914910199</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.731268595049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.006928157256</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.786099887768</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.054831292718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.824485053460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038385165692</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.825160498271</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000675444812</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.825513525210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000353026939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.825563390757</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000049865547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.825595652394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032261637</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.825631486626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000035834232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.825663787335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032300709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.825668267081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004479746</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.825706000867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000037733786</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.825706295548</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000294681</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.825706020290</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000275258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.825706292347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000272056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.825706469574</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000177228</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.825706475270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.825706475458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.825706475564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000106</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-949.825706475581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</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">-949.825706476</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">25</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.454289860953e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.012478402726e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.719644615315e+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=323399998.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      172198 IEndB=      172198 NGot=   402653184 MDV=    84948387</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    84948387 LenY=    84897770</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=  25200 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= 402652636 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=323237450.</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= 25200 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= 1.10D-14 1.01D-09 XBig12= 7.87D+02 1.72D+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= 1.10D-14 1.01D-09 XBig12= 7.62D+02 1.04D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 2 Test12= 1.10D-14 1.01D-09 XBig12= 1.52D+00 1.77D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">96 vectors produced by pass 3 Test12= 1.10D-14 1.01D-09 XBig12= 1.54D-03 4.32D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 4 Test12= 1.10D-14 1.01D-09 XBig12= 3.31D-07 4.54D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">22 vectors produced by pass 5 Test12= 1.10D-14 1.01D-09 XBig12= 2.73D-11 7.08D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.10D-14 1.01D-09 XBig12= 7.00D-15 1.53D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.78D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 489 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 194.42 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">288.482 -21.883 180.445 0.099 0.163 114.323</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">536.175 -31.997 413.662 0.171 0.460 217.163</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">PT2129.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-02-26T17:11:37.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="71">-18.83283 -18.79036 -18.78949 -18.75796 -14.20164 -14.06085 -10.01538 -10.00321 -9.99192 -9.98370 -9.97114 -9.94519 -9.94150 -9.93947 -9.93466 -9.93464 -9.93330 -9.93297 -9.93241 -9.93236 -1.09928 -1.00712 -0.96710 -0.94350 -0.88407 -0.81477 -0.80583 -0.74953 -0.72493 -0.71419 -0.70160 -0.66708 -0.62989 -0.61944 -0.57435 -0.57390 -0.55053 -0.54477 -0.51783 -0.49966 -0.48798 -0.47879 -0.46134 -0.45871 -0.45388 -0.44879 -0.43498 -0.42359 -0.41575 -0.41466 -0.40064 -0.39827 -0.39519 -0.39413 -0.36720 -0.35966 -0.35935 -0.34952 -0.33543 -0.32720 -0.31924 -0.31179 -0.29354 -0.25877 -0.25364 -0.25328 -0.24798 -0.24431 -0.22859 -0.22111 -0.21467</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="153">-0.12842 -0.07656 -0.07580 -0.06441 -0.04548 -0.01897 0.01909 0.05237 0.06172 0.06494 0.07465 0.08217 0.08798 0.10347 0.10836 0.11526 0.11565 0.12449 0.12533 0.13295 0.13366 0.14602 0.15312 0.16359 0.17500 0.17886 0.18286 0.19475 0.20850 0.22018 0.22417 0.22787 0.24153 0.24342 0.24794 0.26058 0.26156 0.26568 0.27645 0.27769 0.28171 0.29320 0.30108 0.31375 0.31532 0.31855 0.32391 0.32683 0.33189 0.33449 0.34263 0.34801 0.35736 0.35821 0.36920 0.37464 0.37671 0.37677 0.38420 0.38712 0.39658 0.40570 0.40771 0.40893 0.41881 0.44235 0.45539 0.47047 0.47418 0.48239 0.50027 0.50087 0.50968 0.53622 0.53980 0.54148 0.56632 0.56686 0.58382 0.58608 0.59870 0.60057 0.61368 0.62558 0.63711 0.63751 0.66556 0.68727 0.70387 0.70777 0.71615 0.72903 0.73740 0.74992 0.76221 0.79371 0.80438 0.82236 0.82868 0.85695 0.87390 0.88282 0.89783 0.89951 0.91076 0.91656 0.94938 0.96847 0.98388 1.00515 1.03647 1.05864 1.07147 1.07217 1.08391 1.10068 1.11543 1.14000 1.15728 1.20241 1.23068 1.26042 1.27628 1.31456 1.32567 1.37182 1.40669 1.45252 1.49278 1.55801 1.62419 1.76469 1.78656 22.23133 22.30328 22.39795 22.49150 22.52610 22.53520 22.56216 22.57995 22.63531 22.63967 22.64038 22.68550 22.75106 22.75325 31.35386 31.47024 41.45694 41.49692 41.53086 41.56861</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 C C C C C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="32">-0.301546 -0.218132 -0.201231 -0.239033 -0.404164 0.016030 0.193812 -0.455534 0.318616 0.467273 -0.475220 -0.268719 0.431105 -0.415686 -0.386489 -0.387407 -0.224356 -0.224492 -0.226277 -0.068237 0.226793 0.226826 0.357398 0.262268 0.287471 0.238037 0.237836 0.349122 0.234886 0.234956 0.237080 0.177011</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="20">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="20">O O O O N N C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.301546 -0.218132 -0.201231 -0.239033 -0.055041 0.016030 0.193812 -0.001915 0.318616 0.467273 -0.117822 -0.006451 0.431105 -0.128215 -0.148452 -0.149571 0.010530 0.010464 0.010804 0.108774</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">-4.45846391e+00 -8.65708525e-01 3.54507201e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.88481909e+02 -2.18826648e+01 1.80444593e+02 9.87122265e-02 1.62974219e-01 1.14323278e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-3.1699 -0.0011 -0.0008 -0.0005 5.5294 5.6532 10.5941 23.8034 43.4674</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="90">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="90">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="90">10.4191 23.5608 43.4649 49.8646 70.8439 89.1358 121.8722 130.3454 136.0604 170.9473 206.3778 235.8403 297.2979 298.6936 339.2909 362.8035 374.9678 401.9533 435.2224 468.9615 476.0509 521.1084 556.0803 564.9697 574.2439 617.2732 638.8730 698.8532 701.8301 731.3085 735.2398 742.2085 752.6546 773.6771 818.4005 827.0119 846.7964 854.9780 909.3398 923.2043 940.8042 948.9031 958.3362 966.2467 974.1564 979.8157 991.0816 1002.5967 1026.8054 1060.8558 1091.4542 1112.8824 1136.2523 1175.8382 1187.8820 1192.7676 1195.4176 1213.5603 1227.4808 1256.2955 1266.4199 1327.3929 1353.0738 1365.3704 1375.3101 1388.0373 1408.0452 1435.5709 1442.4812 1470.6675 1483.0903 1488.2250 1517.0337 1597.4228 1601.6981 1604.8156 1617.1876 1637.4475 2946.2706 2981.7340 3047.6122 3126.1065 3126.6340 3140.0779 3153.8409 3169.4232 3170.0958 3191.6418 3197.5735 3490.3723</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="90">4.0895 5.7126 6.1155 14.2662 5.1190 5.4823 9.9084 6.4049 7.3773 3.3225 6.2712 10.0305 4.4967 6.0986 2.3693 8.2133 3.6738 2.7918 9.0889 3.3805 4.2991 6.2471 4.5708 5.2026 6.0149 6.3401 7.3770 4.7235 1.9581 4.6591 1.4203 3.4298 2.6948 3.1262 1.4993 5.8825 3.7937 1.2467 4.9036 3.0882 2.3411 1.5916 1.3784 1.4015 1.5387 1.3932 6.2423 1.3262 2.1820 2.0064 1.5078 4.4772 1.4898 1.0546 1.2518 1.8582 1.0860 7.7224 2.3647 1.9264 1.9870 1.2710 1.4761 4.7630 1.4549 8.4957 4.2397 4.1810 2.1829 1.9563 1.3709 2.2686 2.6784 6.0963 5.9382 7.9902 6.1905 5.1680 1.0870 1.0561 1.1085 1.0865 1.0888 1.0915 1.0961 1.1014 1.0887 1.0959 1.0934 1.0770</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="90">0.0003 0.0019 0.0068 0.0209 0.0151 0.0257 0.0867 0.0641 0.0805 0.0572 0.1574 0.3287 0.2342 0.3206 0.1607 0.6370 0.3043 0.2658 1.0143 0.4380 0.5740 0.9995 0.8328 0.9784 1.1686 1.4233 1.7740 1.3592 0.5683 1.4681 0.4524 1.1132 0.8994 1.1025 0.5917 2.3705 1.6028 0.5369 2.3890 1.5508 1.2209 0.8444 0.7459 0.7709 0.8603 0.7880 3.6125 0.7854 1.3554 1.3304 1.0583 3.2671 1.1332 0.8591 1.0407 1.5576 0.9144 6.7007 2.0992 1.7913 1.8776 1.3195 1.5923 5.2316 1.6214 9.6439 4.9524 5.0766 2.6762 2.4930 1.7766 2.9604 3.6318 9.1655 8.9756 12.1244 9.5389 8.1640 5.5592 5.5323 6.0658 6.2560 6.2713 6.3408 6.4236 6.5188 6.4462 6.5774 6.5869 7.7304</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="90">0.5725 1.0411 0.6753 0.4686 1.0481 1.5365 0.7066 5.3547 8.9581 12.3292 0.6143 8.5385 5.6674 0.0636 3.8412 0.6896 2.7994 0.0023 6.6612 2.5030 2.0117 8.8418 17.0010 0.0505 5.6786 0.0568 33.9524 11.4657 46.6712 13.5589 77.5329 49.7804 13.0241 31.8319 38.8708 11.3945 28.9671 0.0538 47.1820 131.6887 51.9995 4.5308 0.8399 37.6742 0.5276 0.0002 1.6580 0.0051 4.2298 95.4164 7.0417 10.1896 108.0247 0.0001 58.6218 99.6458 1.6948 457.3517 10.5282 144.8229 140.4427 0.2635 37.6282 65.0703 5.7042 0.9318 30.0468 180.9180 10.0434 88.9107 13.6896 13.3674 342.1989 0.8571 124.7474 101.5566 1.3181 126.2821 103.6480 30.3816 17.9576 6.2944 3.2282 10.1688 30.6832 21.1521 7.1955 4.4902 22.0585 69.4071</array>
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