<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2103</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000143352</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-2.7918"
                        y3="2.7662"
                        z3="0.3615"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.7212"
                        y3="-1.3046"
                        z3="0.3892"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.8807"
                        y3="0.7156"
                        z3="-0.4548"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.3964"
                        y3="0.2210"
                        z3="0.0298"/>
                  <atom elementType="N"
                        id="a5"
                        x3="5.1950"
                        y3="-0.2441"
                        z3="-0.0267"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.5284"
                        y3="-0.8129"
                        z3="-0.1104"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.1340"
                        y3="0.4515"
                        z3="0.0555"/>
                  <atom elementType="C" id="a8" x3="1.0221" y3="0.1036" z3="0.0168"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.1340"
                        y3="-0.8871"
                        z3="-0.1176"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.9411"
                        y3="1.4329"
                        z3="0.1887"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.3205"
                        y3="1.5815"
                        z3="0.2060"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.3319"
                        y3="-1.9538"
                        z3="-0.2622"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.5353"
                        y3="0.5429"
                        z3="0.0656"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.6071"
                        y3="-1.0646"
                        z3="0.4731"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.7830"
                        y3="1.1595"
                        z3="-0.4539"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.7225"
                        y3="-1.8448"
                        z3="-0.2503"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.3230"
                        y3="-0.5991"
                        z3="-0.0867"/>
                  <atom elementType="C"
                        id="a18"
                        x3="2.9972"
                        y3="-1.1806"
                        z3="0.4582"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.1729"
                        y3="1.0435"
                        z3="-0.4689"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.7800"
                        y3="-0.1265"
                        z3="-0.0128"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.6423"
                        y3="-1.8357"
                        z3="-0.3044"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.2877"
                        y3="2.2819"
                        z3="0.3658"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.8821"
                        y3="-2.9359"
                        z3="-0.3908"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.0531"
                        y3="1.4914"
                        z3="0.1902"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.0446"
                        y3="-1.8911"
                        z3="0.8950"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.3566"
                        y3="2.0681"
                        z3="-0.8663"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.3371"
                        y3="-2.7325"
                        z3="-0.3685"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.4061"
                        y3="-0.5162"
                        z3="-0.0775"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.4366"
                        y3="-2.1023"
                        z3="0.8314"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.7510"
                        y3="1.8802"
                        z3="-0.8529"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
               </bondArray>
               <formula concise="C 15 H 10 N 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">256.1720999999999</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/C15H10N2O3/c18-15-10-16(9-11-3-1-2-4-14(11)15)12-5-7-13(8-6-12)17(19)20/h1-10H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,12,13,14,15,18,19,9,10,6,8,20,7,11,4,5,1,2,3/E:(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:30O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s3;;s6;s4;s4s6;s4;s1s7s10;s6;s7;s8;s8;s12;s13s16;s14;s15;s5s18s19;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;/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-28022.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=000143352.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000143352</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">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 12.0000000 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="30">0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">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="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 2 3 4 4 4 5 6 6 6 7 7 8 8 9 10 10 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">11 5 5 8 9 10 20 7 9 12 11 13 14 15 21 11 22 16 23 17 24 18 25 19 26 17 27 28 20 29 20 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.2845 1.2548 1.2548 1.4234 1.3393 1.3382 1.4199 1.4117 1.3964 1.4037 1.4005 1.4043 1.3839 1.384 1.0847 1.3875 1.0859 1.3949 1.0878 1.3956 1.0878 1.395 1.0851 1.3948 1.0851 1.3925 1.0861 1.0863 1.3949 1.0871 1.3948 1.0871</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">8 8 9 2 2 3 7 7 9 6 6 11 4 4 14 4 4 6 4 4 11 1 1 7 6 6 16 7 7 17 8 8 18 8 8 19 12 12 17 13 13 16 14 14 20 15 15 20 5 5 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">9 10 10 3 20 20 9 12 12 11 13 13 14 15 15 6 21 21 11 22 22 7 10 10 16 23 23 17 24 24 18 25 25 19 26 26 17 27 27 16 28 28 20 29 29 20 30 30 18 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">118.6592 118.7789 122.5619 122.0273 118.9889 118.9838 118.4612 119.6777 121.8611 119.0852 119.1564 121.7584 119.2012 119.2137 121.585 120.3597 119.5304 120.002 120.2091 118.8507 120.8274 122.9617 117.7154 119.323 120.4123 120.6566 118.9311 120.6069 122.1788 117.2143 119.2032 123.5059 117.2171 119.2128 123.5079 117.2018 120.0529 119.9544 119.9927 120.0938 119.9579 119.9484 119.9987 118.0075 121.9902 119.9978 118.0155 121.9832 119.9968 120.0007 120.0024</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="76">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="76">9 9 10 10 8 8 10 10 8 8 9 9 2 2 3 3 9 9 12 12 7 7 12 12 7 7 9 9 6 6 13 13 6 6 11 11 4 4 15 15 4 4 14 14 4 4 22 22 6 6 23 23 7 7 24 24 8 8 25 25 8 8 26 26 12 12 27 27 14 14 29 29 15 15 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="76">4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="76">8 8 8 8 9 9 9 9 10 10 10 10 20 20 20 20 7 7 7 7 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="76">14 15 14 15 6 21 6 21 11 22 11 22 18 19 18 19 11 13 11 13 4 21 4 21 16 23 16 23 1 10 1 10 17 24 17 24 18 25 18 25 19 26 19 26 1 7 1 7 17 27 17 27 16 28 16 28 20 29 20 29 20 30 20 30 13 28 13 28 5 19 5 19 5 18 5 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="76">-30.0044 149.8887 149.993 -30.114 -179.9931 -3.7694 0.0097 176.2334 -179.9945 -3.8234 0.0027 176.1739 -0.0071 179.9314 179.9771 -0.0844 0.0136 -179.9703 179.9943 0.0104 -0.0176 -176.2236 -179.9979 3.7962 0.0149 -179.9823 179.9949 -0.0023 179.9947 -0.0019 -0.0218 179.9816 -0.0283 179.9854 179.9882 0.0019 179.8891 -3.3247 -0.0014 176.7848 -179.8843 -3.179 0.0061 176.7114 179.9968 -0.0065 3.9023 -176.101 -0.0225 179.9935 179.9747 -0.0093 0.0211 -179.9862 -179.992 0.0008 -0.001 179.3285 -176.9878 2.3417 -0.0085 179.3307 -176.9199 2.4193 0.0045 -179.9882 179.9885 -0.0042 179.937 -0.0014 0.6349 -179.3035 -179.9322 0.0062 0.7556 -179.306</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="76">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">169</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">180</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">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 9870 NPrTT= 51810 LenC2= 8375 LenP2D= 27760.</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= 220 RedAO= T EigKep= 4.48D-04 NBF= 220</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</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 8 out of a maximum of 169</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="84">0.00539 0.01426 0.01912 0.01942 0.02020 0.02033 0.02049 0.02058 0.02093 0.02096 0.02099 0.02154 0.02155 0.02157 0.02159 0.02163 0.02171 0.02174 0.02185 0.02221 0.02237 0.02265 0.02287 0.02340 0.02468 0.03453 0.09620 0.12960 0.15855 0.15978 0.15995 0.15999 0.16000 0.16000 0.16011 0.16013 0.16026 0.21930 0.22001 0.22306 0.22563 0.22882 0.23207 0.23726 0.24481 0.24782 0.24977 0.25000 0.25002 0.25007 0.25241 0.26333 0.35053 0.35074 0.35148 0.35162 0.35250 0.35284 0.35334 0.35387 0.35413 0.35511 0.37381 0.39642 0.41505 0.42182 0.42527 0.42853 0.43640 0.44167 0.44997 0.45770 0.46012 0.46337 0.46484 0.46646 0.47303 0.48232 0.50063 0.55304 0.57584 0.71431 0.81456 0.81537</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.47567789D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00081320 0.00000042</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000114 0.00000110</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="159">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="159">2.43251 2.43858 2.43777 2.75565 2.60029 2.61400 2.80915 2.72490 2.69186 2.71261 2.81191 2.68221 2.67409 2.67316 2.05958 2.73506 2.06102 2.64254 2.07214 2.65185 2.06936 2.65901 2.06742 2.65890 2.06719 2.69927 2.07008 2.06970 2.66689 2.06511 2.66775 2.06506 2.06565 2.06796 2.14954 2.17136 2.05580 2.05601 2.09071 2.07912 2.11332 2.10469 2.08663 2.09186 2.08507 2.08530 2.11277 2.08351 2.04732 2.15048 2.13206 2.05063 2.09919 2.15037 2.12702 2.00576 2.09851 2.08295 2.10172 2.10372 2.04892 2.13054 2.08821 2.09312 2.10149 2.08780 2.09158 2.10358 2.10129 2.09326 2.08863 2.09706 2.09850 2.08763 2.07219 2.12478 2.08613 2.07267 2.12340 2.08705 2.07441 2.07608 2.13270 -0.87173 2.28034 2.27892 -0.85220 -3.13251 -0.05472 -0.00043 3.07737 3.12203 -0.07432 -0.01004 3.07680 0.01150 -3.13049 -3.13205 0.00915 0.00286 3.14144 -3.12968 0.00890 0.00381 -3.07001 3.13617 0.06234 -0.00813 3.13463 -3.14055 0.00221 3.13802 -0.01205 -0.00056 3.13256 -0.00343 3.13997 3.13518 -0.00461 -3.14067 -0.02781 -0.00972 3.10315 3.13778 -0.02671 0.00682 3.12553 -3.13428 0.01566 0.06355 -3.06969 0.00184 -3.13959 -3.14093 0.00083 -0.00295 3.14089 3.13676 -0.00260 0.00593 3.13343 -3.10679 0.02071 -0.00027 3.13017 -3.11882 0.01163 0.00378 -3.14004 -3.13797 0.00139 -3.14143 0.00057 0.01394 -3.12725 3.13858 -0.00343 0.00790 -3.13410</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="159">0.00020 0.00025 0.00026 0.00007 0.00005 0.00017 0.00006 0.00022 0.00011 -0.00001 0.00003 -0.00002 0.00005 0.00004 0.00002 0.00013 0.00002 0.00006 0.00002 0.00006 0.00002 0.00003 0.00003 0.00003 0.00003 0.00003 0.00002 0.00002 0.00006 0.00001 0.00007 0.00001 0.00004 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00001 -0.00003 -0.00003 -0.00004 0.00007 0.00003 -0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00003 -0.00005 0.00002 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00005 0.00003 0.00001 0.00002 -0.00003 0.00001 0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00002 -0.00004 0.00002 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00000 -0.00003 0.00004 -0.00003 0.00004 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00004 0.00002 -0.00005 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="159">0.00015 0.00006 0.00006 0.00013 0.00004 0.00011 -0.00016 0.00012 0.00005 -0.00003 -0.00016 -0.00005 0.00004 0.00009 -0.00002 -0.00001 -0.00004 0.00006 0.00001 0.00007 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00002 0.00003 0.00025 -0.00027 0.00006 -0.00004 -0.00002 0.00004 0.00001 -0.00006 -0.00013 -0.00004 0.00018 0.00007 0.00019 -0.00026 0.00013 0.00012 -0.00027 0.00014 0.00021 -0.00037 0.00002 -0.00011 0.00010 0.00001 0.00002 -0.00004 0.00003 0.00003 -0.00006 0.00013 0.00019 -0.00033 0.00013 0.00019 -0.00033 -0.00003 -0.00002 0.00005 0.00002 -0.00008 0.00006 0.00009 -0.00014 0.00004 0.00009 -0.00012 0.00003 0.00009 0.00009 -0.00018 0.00233 0.00212 0.00212 0.00191 0.00007 -0.00030 0.00029 -0.00007 0.00029 -0.00008 0.00006 -0.00030 -0.00022 -0.00017 -0.00004 0.00001 -0.00017 -0.00007 -0.00011 -0.00001 -0.00023 0.00014 -0.00029 0.00008 0.00002 -0.00004 0.00008 0.00001 -0.00028 0.00048 -0.00038 0.00038 0.00000 -0.00005 0.00010 0.00004 -0.00004 -0.00036 0.00018 -0.00014 0.00010 -0.00035 -0.00012 -0.00057 0.00032 -0.00043 0.00066 -0.00009 -0.00002 -0.00003 0.00004 0.00004 0.00000 0.00000 0.00006 0.00006 -0.00012 -0.00007 0.00020 0.00024 0.00000 -0.00007 0.00044 0.00038 0.00001 0.00001 0.00002 0.00001 0.00005 0.00000 0.00000 -0.00004 0.00001 0.00006 0.00008 0.00013</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="159">0.00021 0.00022 0.00024 0.00006 -0.00002 0.00016 0.00018 0.00043 0.00020 -0.00006 0.00002 -0.00003 0.00003 -0.00006 0.00006 0.00019 0.00010 0.00010 0.00005 0.00008 0.00005 0.00008 0.00007 0.00006 0.00009 0.00001 0.00003 0.00003 0.00012 0.00001 0.00016 0.00002 0.00021 -0.00038 0.00017 -0.00004 0.00003 0.00000 0.00004 0.00006 -0.00010 -0.00006 -0.00016 0.00022 0.00014 -0.00030 0.00016 -0.00011 0.00015 0.00000 -0.00007 0.00007 0.00003 0.00008 -0.00012 0.00005 0.00001 0.00000 0.00000 0.00008 -0.00021 0.00013 -0.00007 0.00008 -0.00001 -0.00009 0.00002 0.00008 -0.00003 -0.00009 0.00012 0.00005 -0.00019 0.00015 -0.00001 -0.00002 0.00002 0.00003 -0.00002 -0.00002 0.00002 0.00002 -0.00004 -0.00177 -0.00105 -0.00144 -0.00072 0.00035 0.00102 0.00000 0.00066 0.00042 0.00121 0.00077 0.00156 -0.00018 -0.00028 -0.00017 -0.00027 -0.00012 -0.00027 0.00004 -0.00011 -0.00031 -0.00102 -0.00048 -0.00119 0.00001 -0.00008 0.00018 0.00009 -0.00037 0.00080 -0.00022 0.00095 0.00015 -0.00002 0.00000 -0.00017 0.00023 0.00056 -0.00050 -0.00018 -0.00050 0.00013 0.00023 0.00086 0.00003 -0.00112 -0.00078 -0.00193 0.00005 -0.00008 0.00014 0.00001 -0.00010 -0.00012 0.00009 0.00007 0.00044 0.00029 0.00011 -0.00004 0.00010 0.00028 -0.00054 -0.00036 0.00000 0.00001 0.00012 0.00014 -0.00022 -0.00011 -0.00007 0.00003 -0.00005 -0.00016 -0.00023 -0.00033</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="159">0.00036 0.00028 0.00030 0.00019 0.00002 0.00027 0.00002 0.00055 0.00024 -0.00008 -0.00014 -0.00008 0.00007 0.00004 0.00004 0.00018 0.00006 0.00016 0.00006 0.00015 0.00005 0.00006 0.00007 0.00006 0.00007 -0.00001 0.00004 0.00005 0.00013 0.00003 0.00015 0.00004 0.00023 -0.00013 -0.00010 0.00003 -0.00001 -0.00002 0.00008 0.00007 -0.00015 -0.00019 -0.00021 0.00040 0.00021 -0.00011 -0.00010 0.00002 0.00027 -0.00026 0.00008 0.00028 -0.00034 0.00010 -0.00023 0.00014 0.00002 0.00002 -0.00004 0.00011 -0.00018 0.00007 0.00007 0.00027 -0.00034 0.00004 0.00021 -0.00025 -0.00006 -0.00011 0.00017 0.00006 -0.00027 0.00020 0.00009 -0.00016 0.00007 0.00012 -0.00013 0.00001 0.00010 0.00011 -0.00021 0.00056 0.00107 0.00068 0.00119 0.00041 0.00072 0.00029 0.00059 0.00071 0.00113 0.00083 0.00126 -0.00040 -0.00045 -0.00021 -0.00026 -0.00029 -0.00034 -0.00006 -0.00012 -0.00054 -0.00088 -0.00076 -0.00111 0.00003 -0.00012 0.00025 0.00010 -0.00065 0.00128 -0.00060 0.00133 0.00016 -0.00008 0.00010 -0.00013 0.00020 0.00020 -0.00032 -0.00032 -0.00041 -0.00022 0.00011 0.00029 0.00035 -0.00156 -0.00011 -0.00201 0.00003 -0.00011 0.00018 0.00005 -0.00010 -0.00011 0.00014 0.00013 0.00032 0.00022 0.00031 0.00021 0.00010 0.00021 -0.00009 0.00002 0.00001 0.00002 0.00014 0.00015 -0.00017 -0.00011 -0.00007 -0.00001 -0.00004 -0.00010 -0.00015 -0.00020</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="159">2.43287 2.43886 2.43807 2.75584 2.60031 2.61427 2.80916 2.72545 2.69211 2.71253 2.81178 2.68213 2.67415 2.67320 2.05962 2.73524 2.06107 2.64270 2.07220 2.65200 2.06941 2.65907 2.06749 2.65895 2.06726 2.69925 2.07012 2.06975 2.66702 2.06514 2.66789 2.06510 2.06588 2.06783 2.14944 2.17139 2.05579 2.05600 2.09079 2.07919 2.11316 2.10450 2.08642 2.09226 2.08528 2.08519 2.11266 2.08352 2.04758 2.15021 2.13214 2.05092 2.09885 2.15046 2.12679 2.00591 2.09854 2.08297 2.10168 2.10382 2.04875 2.13061 2.08827 2.09339 2.10116 2.08784 2.09179 2.10333 2.10123 2.09315 2.08880 2.09712 2.09823 2.08783 2.07228 2.12463 2.08619 2.07280 2.12327 2.08707 2.07451 2.07619 2.13248 -0.87117 2.28140 2.27960 -0.85101 -3.13210 -0.05400 -0.00014 3.07796 3.12274 -0.07318 -0.00921 3.07805 0.01110 -3.13094 -3.13225 0.00889 0.00257 3.14110 -3.12975 0.00878 0.00327 -3.07090 3.13540 0.06123 -0.00811 3.13450 -3.14030 0.00231 3.13736 -0.01077 -0.00116 3.13389 -0.00327 3.13989 3.13528 -0.00474 -3.14047 -0.02761 -0.01004 3.10283 3.13737 -0.02693 0.00693 3.12582 -3.13393 0.01410 0.06345 -3.07170 0.00187 -3.13969 -3.14075 0.00088 -0.00305 3.14077 3.13690 -0.00247 0.00625 3.13365 -3.10648 0.02092 -0.00017 3.13038 -3.11891 0.01164 0.00379 -3.14002 -3.13783 0.00155 3.14158 0.00046 0.01387 -3.12726 3.13853 -0.00352 0.00775 -3.13431</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">0.000260 0.000047 0.003933 0.000813</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">-6.330335e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="32">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="32">1 2 3 4 4 4 5 6 6 6 7 7 8 8 9 10 10 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="32">11 5 5 8 9 10 20 7 9 12 11 13 14 15 21 11 22 16 23 17 24 18 25 19 26 17 27 28 20 29 20 30</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="32">1.2872 1.2904 1.29 1.4582 1.376 1.3833 1.4865 1.442 1.4245 1.4355 1.488 1.4194 1.4151 1.4146 1.0899 1.4473 1.0906 1.3984 1.0965 1.4033 1.0951 1.4071 1.094 1.407 1.0939 1.4284 1.0954 1.0952 1.4113 1.0928 1.4117 1.0928</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="32">-DE/DX =    0.0002|-DE/DX =    0.0002|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0002|-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 =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">8 8 9 2 2 3 7 7 9 6 6 11 4 4 14 4 4 6 4 4 11 1 1 7 6 6 16 7 7 17 8 8 18 8 8 19 12 12 17 13 13 16 14 14 20 15 15 20 5 5 18</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">9 10 10 3 20 20 9 12 12 11 13 13 14 15 15 6 21 21 11 22 22 7 10 10 16 23 23 17 24 24 18 25 25 19 26 26 17 27 27 16 28 28 20 29 29 20 30 30 18 19 19</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="51">118.353 118.4852 123.1596 124.41 117.7889 117.801 119.789 119.1248 121.0842 120.5899 119.5551 119.8548 119.4657 119.4788 121.0527 119.3761 117.3027 123.2133 122.1581 117.4927 120.2745 123.2069 121.8695 114.9218 120.236 119.3444 120.4196 120.5342 117.3947 122.071 119.6455 119.927 120.4068 119.622 119.8384 120.5264 120.3953 119.9351 119.6696 120.1525 120.235 119.6123 118.7277 121.7411 119.5263 118.7555 121.6621 119.5794 118.8548 118.9507 122.1945</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="75">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="75">9 9 10 10 8 8 10 10 8 8 9 9 2 2 3 3 9 9 12 12 7 7 12 12 7 7 9 9 6 6 13 13 6 6 11 11 4 4 15 15 4 4 14 14 4 4 22 22 6 6 23 23 7 7 24 24 8 8 25 25 8 8 26 26 12 12 27 27 14 14 29 29 15 15 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="75">4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="75">8 8 8 8 9 9 9 9 10 10 10 10 20 20 20 20 7 7 7 7 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 11 11 11 11 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="75">14 15 14 15 6 21 6 21 11 22 11 22 18 19 18 19 11 13 11 13 4 21 4 21 16 23 16 23 1 10 1 10 17 24 17 24 18 25 18 25 19 26 19 26 1 7 1 7 17 27 17 27 16 28 16 28 20 29 20 29 20 30 20 30 13 28 13 28 5 19 5 19 5 18 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="75">-49.9462 130.6536 130.5727 -48.8275 -179.4796 -3.135 -0.0244 176.3202 178.8792 -4.258 -0.5753 176.2875 0.6587 -179.3639 -179.4532 0.5242 0.1636 179.9913 -179.3176 0.5101 0.2184 -175.8989 179.6891 3.5719 -0.4659 179.6008 -179.9401 0.1266 179.795 -0.6905 -0.0321 179.4823 -0.1964 179.907 179.6325 -0.264 -179.9471 -1.5934 -0.5566 177.7971 179.7814 -1.5301 0.391 179.0795 -179.5811 0.8973 3.6414 -175.8803 0.1055 -179.885 -179.9619 0.0476 -0.1688 179.9597 179.7228 -0.1487 0.34 179.5325 -178.0058 1.1868 -0.0156 179.3454 -178.6949 0.6661 0.2169 -179.9108 -179.7927 0.0797 180.0093 0.0327 0.7985 -179.1781 179.8271 -0.1963 0.4525</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="75">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-2.7918"
                                 y3="2.7662"
                                 z3="0.3615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.7212"
                                 y3="-1.3046"
                                 z3="0.3892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.8807"
                                 y3="0.7156"
                                 z3="-0.4548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.3964"
                                 y3="0.2210"
                                 z3="0.0298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="5.1950"
                                 y3="-0.2441"
                                 z3="-0.0267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.5284"
                                 y3="-0.8129"
                                 z3="-0.1104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.1340"
                                 y3="0.4515"
                                 z3="0.0555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a8" x3="1.0221" y3="0.1036" z3="0.0168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.1340"
                                 y3="-0.8871"
                                 z3="-0.1176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.9411"
                                 y3="1.4329"
                                 z3="0.1887">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.3205"
                                 y3="1.5815"
                                 z3="0.2060">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.3319"
                                 y3="-1.9538"
                                 z3="-0.2622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.5353"
                                 y3="0.5429"
                                 z3="0.0656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.6071"
                                 y3="-1.0646"
                                 z3="0.4731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.7830"
                                 y3="1.1595"
                                 z3="-0.4539">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.7225"
                                 y3="-1.8448"
                                 z3="-0.2503">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.3230"
                                 y3="-0.5991"
                                 z3="-0.0867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.9972"
                                 y3="-1.1806"
                                 z3="0.4582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.1729"
                                 y3="1.0435"
                                 z3="-0.4689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.7800"
                                 y3="-0.1265"
                                 z3="-0.0128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.6423"
                                 y3="-1.8357"
                                 z3="-0.3044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.2877"
                                 y3="2.2819"
                                 z3="0.3658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.8821"
                                 y3="-2.9359"
                                 z3="-0.3908">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.0531"
                                 y3="1.4914"
                                 z3="0.1902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.0446"
                                 y3="-1.8911"
                                 z3="0.8950">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.3566"
                                 y3="2.0681"
                                 z3="-0.8663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.3371"
                                 y3="-2.7325"
                                 z3="-0.3685">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.4061"
                                 y3="-0.5162"
                                 z3="-0.0775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.4366"
                                 y3="-2.1023"
                                 z3="0.8314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.7510"
                                 y3="1.8802"
                                 z3="-0.8529">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 10 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.1720999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H10N2O3/c18-15-10-16(9-11-3-1-2-4-14(11)15)12-5-7-13(8-6-12)17(19)20/h1-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,12,13,14,15,18,19,9,10,6,8,20,7,11,4,5,1,2,3/E:(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:30O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s3;;s6;s4;s4s6;s4;s1s7s10;s6;s7;s8;s8;s12;s13s16;s14;s15;s5s18s19;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.1086786 0.1447851 0.1296850</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">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="220">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="220">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  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</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="220">1.13249 0.85923 0.96671 0.87240 1.28699 1.05504 1.03475 0.44516 0.26378 0.38692 1.13268 0.85888 0.98636 0.92083 1.29631 0.98590 1.03663 0.39768 0.23627 0.34230 1.13268 0.85887 0.98658 0.92110 1.23668 1.04878 1.03286 0.36443 0.27018 0.33993 1.15916 0.83091 0.84506 0.65801 1.01613 1.05326 1.05902 0.07517 0.00323 0.38225 1.15951 0.83050 0.89736 0.58220 1.02680 0.96635 0.98138 0.17115 0.08765 0.26778 1.17425 0.81372 0.75599 0.40884 0.92852 0.94482 0.78808 -0.13097 -0.26156 0.19138 1.17424 0.81367 0.76013 0.38821 0.94411 0.92830 0.79219 -0.03470 -0.14044 0.21859 1.17432 0.81395 0.77326 0.27481 0.82038 0.95441 0.83794 -0.11840 -0.17803 0.10207 1.17412 0.81405 0.74313 0.51545 0.92617 0.87435 0.87091 0.08181 0.18801 0.23986 1.17421 0.81393 0.75564 0.51074 0.95801 0.84525 0.85461 0.11548 0.13825 0.23839 1.17432 0.81370 0.77999 0.25028 0.93385 0.89859 0.77250 0.04538 0.05082 0.18632 1.17433 0.81399 0.75103 0.54839 0.93334 0.93085 0.77104 0.08899 0.14144 0.24498 1.17437 0.81398 0.75633 0.54117 0.92752 0.95892 0.73460 0.09585 0.14876 0.20573 1.17429 0.81401 0.75098 0.55052 0.93966 0.91335 0.80392 0.05648 0.13199 0.21104 1.17429 0.81401 0.75128 0.55519 0.93314 0.92274 0.80019 0.03186 0.15493 0.20813 1.17438 0.81409 0.75730 0.51805 0.93243 0.94169 0.75016 0.02834 0.09074 0.23188 1.17438 0.81409 0.75676 0.52290 0.95384 0.92127 0.74992 0.15705 -0.05611 0.23354 1.17435 0.81398 0.75456 0.57450 0.93299 0.92681 0.76943 0.11733 0.14794 0.18871 1.17435 0.81397 0.75501 0.57651 0.94280 0.91729 0.76832 0.13277 0.13088 0.18807 1.17428 0.81393 0.77113 0.31168 0.80573 0.95053 0.87026 -0.06358 -0.18173 0.14212 0.51702 0.21686 0.51133 0.20776 0.51941 0.24741 0.51257 0.20139 0.51525 0.21160 0.51374 0.20191 0.51977 0.24102 0.51943 0.23893 0.50913 0.19349 0.50880 0.19150</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-1.6611 -4.8227 -0.6773</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.1455</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-145.2849 -117.6069 -116.1953</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">20.0098 2.2883 -2.9689</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-18.9226 8.7555 10.1671 20.0098 2.2883 -2.9689</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-343.1434 -55.2293 1.7228 33.5869 -33.5143 -5.1583 20.1322 3.4861 -9.7775 1.6480</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9792.8284 -1274.6985 -187.3005 257.8618 41.6843 190.7608 -23.2568 -7.7698 -0.2322 -1727.2844 -1508.5339 -236.9116 31.3621 22.7831 -17.5311</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="-2.898797"
                                 y3="2.795781"
                                 z3="0.71041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.849218"
                                 y3="-1.232555"
                                 z3="0.564021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.965444"
                                 y3="0.642418"
                                 z3="-0.732819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.402226"
                                 y3="0.20787"
                                 z3="0.082246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="5.307935"
                                 y3="-0.245932"
                                 z3="-0.067504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.576808"
                                 y3="-0.816628"
                                 z3="-0.176869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.208339"
                                 y3="0.441642"
                                 z3="0.134822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.050768"
                                 y3="0.091325"
                                 z3="0.04159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.15549"
                                 y3="-0.908689"
                                 z3="-0.199354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.957118"
                                 y3="1.436776"
                                 z3="0.390988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.388453"
                                 y3="1.647756"
                                 z3="0.430155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.398063"
                                 y3="-1.956537"
                                 z3="-0.471262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.624933"
                                 y3="0.527806"
                                 z3="0.155652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.68419"
                                 y3="-0.964392"
                                 z3="0.739191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.805398"
                                 y3="1.042705"
                                 z3="-0.68397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.791807"
                                 y3="-1.845858"
                                 z3="-0.44526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.411974"
                                 y3="-0.598797"
                                 z3="-0.128197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.086083"
                                 y3="-1.079781"
                                 z3="0.703448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.207859"
                                 y3="0.935794"
                                 z3="-0.721396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.826731"
                                 y3="-0.126596"
                                 z3="-0.02767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.620313"
                                 y3="-1.812422"
                                 z3="-0.490387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.274777"
                                 y3="2.244181"
                                 z3="0.659334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.92156"
                                 y3="-2.913517"
                                 z3="-0.71522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.067084"
                                 y3="1.499855"
                                 z3="0.398085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.085337"
                                 y3="-1.668843"
                                 z3="1.324027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.294355"
                                 y3="1.842031"
                                 z3="-1.228533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.41381"
                                 y3="-2.719412"
                                 z3="-0.668883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.504703"
                                 y3="-0.526939"
                                 z3="-0.110085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.611075"
                                 y3="-1.876924"
                                 z3="1.235589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.822561"
                                 y3="1.645882"
                                 z3="-1.280048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 10 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.1720999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H10N2O3/c18-15-10-16(9-11-3-1-2-4-14(11)15)12-5-7-13(8-6-12)17(19)20/h1-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,12,13,14,15,18,19,9,10,6,8,20,7,11,4,5,1,2,3/E:(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:30O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s3;;s6;s4;s4s6;s4;s1s7s10;s6;s7;s8;s8;s12;s13s16;s14;s15;s5s18s19;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 9.632066 0.000000 9.235511 2.282723 0.000000 3.650308 6.433310 6.434313 0.000000 8.786787 1.290440 1.290011 5.730122 0.000000 3.733690 8.468755 8.683776 2.417756 7.906125 0.000000 2.443172 9.220981 9.216909 2.816325 8.546381 1.441953 0.000000 4.833267 5.005069 5.005743 1.458227 4.271899 3.745852 4.274507 0.000000 4.194031 7.053620 7.307409 1.376012 6.498653 1.424474 2.479770 2.434267 0.000000 2.391452 7.313103 7.058032 1.383270 6.503277 2.832611 2.474653 2.442114 2.426739 0.000000 1.287228 8.727734 8.494164 2.477784 7.941544 2.545023 1.488001 3.794957 2.907214 1.447331 0.000000 4.922412 9.333175 9.721021 3.737120 8.881643 1.435451 2.480846 4.924312 2.490191 4.268050 3.850038 0.000000 2.903620 10.628898 10.628199 4.235446 9.965457 2.472426 1.419364 5.693602 3.771814 3.786089 2.516243 2.840808 0.000000 5.928196 4.177326 4.803935 2.481714 3.781332 4.360860 5.126308 1.415066 2.991279 3.586553 4.848221 5.317785 6.509394 0.000000 5.210281 4.804869 4.179545 2.481459 3.782642 4.787275 5.115590 1.414577 3.579057 2.990372 4.381296 6.009717 6.505324 2.463436 0.000000 5.144305 10.706362 11.045029 4.874883 10.232656 2.457147 2.841922 6.174575 3.763184 5.116623 4.329873 1.398373 2.454226 6.642171 7.205824 0.000000 4.306098 11.300233 11.460883 5.078639 10.725887 2.843939 2.451061 6.501702 4.268343 4.925328 3.807944 2.452955 1.403296 7.158321 7.422525 1.428390 0.000000 7.130135 2.770865 3.649596 3.769912 2.495254 5.736945 6.500602 2.439684 4.339962 4.772648 6.122475 6.647766 7.895834 1.407088 2.840780 7.997972 8.552190 0.000000 6.542237 3.651138 2.773171 3.769406 2.496873 6.068760 6.491910 2.438917 4.765863 4.339979 5.757748 7.215701 7.892293 2.839998 1.407027 8.473989 8.775441 2.471346 0.000000 7.370060 2.379852 2.379645 4.243586 1.486537 6.442338 7.059852 2.785365 5.046154 5.050210 6.479695 7.466131 8.478943 2.424966 2.425651 8.798263 9.251311 1.411260 1.411712 0.000000 5.279104 6.580490 7.032582 2.111172 6.146287 2.217605 3.488492 2.588390 1.089884 3.383422 3.993313 2.781552 4.683057 2.746224 3.751440 4.171872 4.956217 3.962244 4.718151 4.778317 0.000000 2.681856 7.042733 6.591214 2.120338 6.155943 3.920093 3.482821 2.602588 3.384315 1.090643 2.208138 5.355295 4.703561 3.760169 2.752297 6.192907 5.923978 4.727161 3.968255 4.786954 4.230517 0.000000 5.884643 9.021565 9.572033 4.089750 8.675260 2.192172 3.473026 5.037978 2.721113 4.899773 4.733001 1.096532 3.937335 5.208390 6.164155 2.170391 3.450317 6.439486 7.237886 7.333423 2.560996 5.957911 0.000000 2.545278 11.254299 11.123436 4.850761 10.531172 3.449369 2.155007 6.288017 4.632342 4.110456 2.682903 3.935485 1.095057 7.195038 6.972148 3.461330 2.190950 8.556980 8.369354 9.051329 5.615544 4.856797 5.031955 0.000000 6.015207 4.843812 5.778234 2.697575 4.668122 4.048489 4.929910 2.178080 2.814219 3.832369 4.885289 4.838047 6.228768 1.094033 3.450077 6.140238 6.743071 2.176028 3.933571 3.423573 2.494384 4.195650 4.665079 6.982142 0.000000 4.717168 5.780407 4.848080 2.695739 4.670803 4.812522 4.908573 2.176584 3.824580 2.802894 4.043769 6.084518 6.219415 3.449626 1.093908 7.159288 7.221027 3.934441 2.177142 3.424980 4.191162 2.487558 6.375944 6.575020 4.345743 0.000000 6.216517 11.427449 11.865640 5.852278 11.019781 3.451267 3.937297 7.084898 4.651071 6.185412 5.425203 2.164317 3.441890 7.446098 8.140683 1.095441 2.188458 8.764695 9.364638 9.618807 4.881814 7.267122 2.500227 4.365873 6.878539 8.131387 0.000000 4.971543 12.392404 12.540325 6.149566 11.816056 3.939129 3.444436 7.582242 5.363561 5.906179 4.686648 3.438809 2.171783 8.244428 8.476491 2.187670 1.095239 9.641092 9.841094 10.339516 6.035159 6.861711 4.347511 2.536312 7.808285 8.227287 2.511819 0.000000 8.030469 2.423943 3.970487 4.667242 2.690264 6.434995 7.286416 3.443082 5.071162 5.706343 7.004744 7.214409 8.647590 2.189067 3.933118 8.569401 9.214605 1.092808 3.450182 2.169327 4.570317 5.693455 6.896050 9.349572 2.535838 5.026899 9.262038 10.293797 0.000000 7.103579 3.974082 2.428652 4.666105 2.693615 6.944989 7.272249 3.441832 5.698659 5.067683 6.442165 8.109806 8.641266 3.932363 2.188167 9.332548 9.572982 3.450491 1.092783 2.170287 5.685292 4.572454 8.160288 9.047831 5.026032 2.536326 10.234249 10.618019 4.333973 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0476470 0.1378382 0.1256827</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= 209 209 209 209 209 MxSgAt= 30 MxSgA2= 30.</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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= 9870 NPrTT= 51810 LenC2= 8321 LenP2D= 27400.</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= 220 RedAO= T EigKep= 5.18D-04 NBF= 220</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 208 208 208 208 209 MxSgAt= 30 MxSgA2= 30.</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">-911.014624024550</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-910.689261171366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.325362853184</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-908.843984966898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.845276204468</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-909.041546451555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.197561484657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.392387504761</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.350841053206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.445364927130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052977422370</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.472799356653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.027434429523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.479594515633</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006795158980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.492235765210</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012641249577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.490760563823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001475201387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.491810184589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001049620766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.491651973687</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000158210902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.491126678002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000525295685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.491435884156</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000309206154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.492762182111</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001326297954</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.494283008755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001520826645</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.494374558332</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000091549577</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.494424641731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050083399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.494426036679</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001394948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.494456670227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030633548</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.494456836870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000166643</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.494456407841</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000429029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.494456977256</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000569415</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.494457084629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000107372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.494457087028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.494457087537</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000509</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.494457087713</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.494457087734</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000021</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">-911.494457088</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">28</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.089601026691e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.892239741723e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.688430263853e+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=301063915.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166890 IEndB=      166890 NGot=  2818572288 MDV=  2522905194</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2522905194 LenY=  2522856353</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=  24310 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-6.53526323e-01 -1.89738864e+00 -2.66486904e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="30">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="30">8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013679229 0.020407485 0.002698699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014004368 -0.046231858 0.018430401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020999680 0.043001838 -0.018733798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019015014 -0.007343917 -0.000786789</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006015123 -0.000228015 -0.000135338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000436836 -0.001970673 0.000713024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032144960 -0.026145245 -0.003417657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013069357 -0.000539939 -0.001405362</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001026390 -0.035908343 -0.005460841</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022636212 0.016354885 0.003466010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006911759 0.059326248 0.006982122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011376100 -0.018209794 -0.002962264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014832551 0.003579461 0.000542592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015489734 -0.014727110 0.007997268</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016580005 0.012519044 -0.008055413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009013831 -0.019677214 -0.002600010</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009387474 0.013996791 0.001897194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002221586 -0.015396662 0.006239522</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000454335 0.015010518 -0.005956216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024330144 0.002161033 0.000392461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003492638 -0.000281818 -0.001167282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002431902 0.001640834 0.001297736</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004403928 -0.004627424 -0.000704597</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006362228 0.007969626 0.001044971</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005754201 -0.001097620 0.001216880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005888355 0.002227236 -0.000723071</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002914974 -0.005645213 -0.000723649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005964664 0.000927448 0.000106077</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006982104 -0.000982299 0.000232632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006921282 -0.000109302 -0.000425300</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.059326248</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.014163822</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-911.524826182644</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.524909824497</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000083641853</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.524906950361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002874136</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.524910837025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003886665</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.524910641173</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000195852</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.524910989058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000347885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.524911107089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000118031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.524911110721</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.524911111468</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000747</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.524911111476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.524911111506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-911.524911112</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.072802884116e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.831228398537e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.659079858273e+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=301063915.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      166890 IEndB=      166890 NGot=  2818572288 MDV=  2522905194</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2522905194 LenY=  2522856353</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=  24310 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="220">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="220">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2323.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-17T11:59:00.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.303484 -0.193841 -0.192094 -0.082196 0.029324 0.386952 0.155694 0.545295 -0.427845 -0.404515 0.094256 -0.398382 -0.357212 -0.346250 -0.345759 -0.239053 -0.227637 -0.400590 -0.399972 0.405640 0.266118 0.280909 0.233179 0.286044 0.273151 0.284345 0.239213 0.241638 0.297378 0.299698</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                           <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>
                        </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="220">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="220">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="220">1.13253 0.85919 0.97077 0.87256 1.26447 1.06164 1.04013 0.42919 0.26869 0.38343 1.13277 0.85881 0.99254 0.93025 1.29091 0.96966 1.02317 0.40555 0.26515 0.32932 1.13277 0.85881 0.99273 0.93033 1.24979 1.02397 1.00970 0.38275 0.29371 0.32179 1.15926 0.83092 0.83835 0.71642 0.98999 1.02864 1.05637 0.09123 0.05407 0.37596 1.15966 0.83047 0.89474 0.64455 1.00314 0.94957 0.95672 0.17847 0.13158 0.22647 1.17433 0.81380 0.75269 0.46548 0.90917 0.92063 0.78870 -0.13334 -0.25048 0.17761 1.17437 0.81376 0.75344 0.47816 0.92680 0.89420 0.77858 -0.04083 -0.14959 0.21244 1.17441 0.81400 0.76760 0.35609 0.79953 0.91077 0.85468 -0.12932 -0.02393 0.03606 1.17424 0.81409 0.74675 0.53774 0.91096 0.85297 0.85697 0.08568 0.18332 0.24284 1.17433 0.81405 0.75416 0.53632 0.93592 0.81712 0.84561 0.12823 0.12449 0.25506 1.17447 0.81385 0.77544 0.33056 0.90219 0.87033 0.75700 0.05050 0.06502 0.18370 1.17437 0.81403 0.75154 0.55711 0.92643 0.91251 0.77353 0.08463 0.14462 0.24406 1.17439 0.81400 0.75573 0.55565 0.91792 0.94735 0.74418 0.08975 0.14905 0.21022 1.17436 0.81404 0.75245 0.56074 0.92789 0.87184 0.82295 0.04839 0.16509 0.18773 1.17437 0.81404 0.75310 0.56394 0.92330 0.88057 0.81753 0.03260 0.18139 0.18456 1.17442 0.81414 0.75660 0.53194 0.92543 0.92061 0.75626 0.02595 0.09535 0.23084 1.17442 0.81413 0.75620 0.53843 0.94635 0.90041 0.75260 0.15435 -0.03113 0.22413 1.17438 0.81403 0.75557 0.57546 0.92627 0.88005 0.80705 0.10056 0.15025 0.17324 1.17438 0.81403 0.75565 0.57638 0.93302 0.87152 0.80869 0.11321 0.13460 0.17531 1.17441 0.81398 0.76960 0.37392 0.77498 0.91692 0.87803 -0.07262 -0.08746 0.06111 0.51326 0.20960 0.50916 0.20847 0.51508 0.25504 0.50830 0.20683 0.51042 0.21235 0.50935 0.20605 0.51533 0.25133 0.51505 0.24907 0.50473 0.19978 0.50455 0.19887</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.282587 -0.198144 -0.196349 -0.141204 0.024618 0.381387 0.158685 0.440099 -0.405572 -0.385287 0.076944 -0.382824 -0.358250 -0.325496 -0.325401 -0.231539 -0.229888 -0.356870 -0.356808 0.397124 0.277136 0.282363 0.229882 0.284869 0.277224 0.284600 0.233340 0.235878 0.295489 0.296579</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">-5.34060344e-01 -1.84180862e+00 -4.61755557e-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">-1.3574 -4.6814 -1.1737</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.0136</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-145.2003 -118.6079 -116.3144</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">19.3500 4.6832 -4.1271</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-18.4927 8.0996 10.3931 19.3500 4.6832 -4.1271</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-336.4570 -53.3293 -2.7105 33.0048 -35.5083 -9.9644 22.1796 0.2456 -18.9090 2.2218</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10161.7036 -1256.3875 -293.5525 286.9178 101.0724 190.8368 -56.4902 8.5666 -38.9215 -1769.5202 -1606.7968 -243.2037 29.3629 54.7630 -4.1503</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">-911.5249111</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.72E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.071E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-13.7489031,6.0218615,7.7270416,14.3862437,3.4818285,-3.0684293</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C15H10N2O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-0.5340603 -1.8418086 -0.4617556</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="-2.89879742"
                        y3="2.79578114"
                        z3="0.7104097">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000059015 0.000197151 0.000001910</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000093968 -0.000193147 0.000121256</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000124005 0.000178885 -0.000143013</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000027852 -0.000116845 -0.000034850</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000160161 0.000000932 0.000012738</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000021343 -0.000163793 -0.000029032</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000155554 0.000262513 0.000012220</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000014382 -0.000017263 -0.000003207</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000078409 -0.000018553 -0.000050498</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000072848 0.000087268 -0.000003216</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000016899 -0.000188825 0.000149497</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000061611 0.000010596 -0.000002876</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000005677 -0.000030017 -0.000033780</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000003256 0.000016463 0.000001726</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000007051 0.000000329 -0.000001989</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000062017 0.000005403 0.000007250</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000002099 -0.000063771 -0.000011955</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000024805 -0.000039643 0.000022394</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000036431 0.000037570 -0.000022945</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000046066 -0.000005366 -0.000000747</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000008584 -0.000034195 0.000024130</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000012186 0.000051504 -0.000031130</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000009720 -0.000016226 -0.000008522</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000025178 0.000031931 0.000018444</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000003732 -0.000029331 0.000021881</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000000962 0.000028538 -0.000013924</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000003715 -0.000018763 -0.000009685</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000018360 0.000031891 0.000012092</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000004164 -0.000015149 -0.000001165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000010884 0.000009912 -0.000003008</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="5.8492179"
                        y3="-1.23255492"
                        z3="0.56402073"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.9654443"
                        y3="0.64241794"
                        z3="-0.73281896"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.40222556"
                        y3="0.2078699"
                        z3="0.08224599"/>
                  <atom elementType="N"
                        id="a5"
                        x3="5.30793507"
                        y3="-0.24593246"
                        z3="-0.06750404"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.57680754"
                        y3="-0.81662795"
                        z3="-0.17686909"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.20833938"
                        y3="0.44164234"
                        z3="0.13482169"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.05076764"
                        y3="0.09132533"
                        z3="0.04158966"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.15548977"
                        y3="-0.90868911"
                        z3="-0.19935436"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.95711822"
                        y3="1.43677565"
                        z3="0.39098818"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.38845326"
                        y3="1.64775604"
                        z3="0.43015539"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.39806272"
                        y3="-1.95653669"
                        z3="-0.47126207"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.62493288"
                        y3="0.52780619"
                        z3="0.15565239"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.68419003"
                        y3="-0.96439215"
                        z3="0.73919061"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.80539823"
                        y3="1.04270549"
                        z3="-0.68396989"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.79180668"
                        y3="-1.84585822"
                        z3="-0.44525986"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.41197413"
                        y3="-0.59879746"
                        z3="-0.12819661"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.08608345"
                        y3="-1.07978082"
                        z3="0.70344792"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.20785854"
                        y3="0.93579367"
                        z3="-0.72139635"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.82673117"
                        y3="-0.12659552"
                        z3="-0.02766971"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.62031254"
                        y3="-1.81242184"
                        z3="-0.4903871"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.27477726"
                        y3="2.24418062"
                        z3="0.65933413"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.92155976"
                        y3="-2.91351694"
                        z3="-0.71522014"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.0670843"
                        y3="1.49985501"
                        z3="0.39808456"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.08533691"
                        y3="-1.6688427"
                        z3="1.32402674"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.29435536"
                        y3="1.84203074"
                        z3="-1.22853318"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.41381013"
                        y3="-2.71941162"
                        z3="-0.66888325"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.50470277"
                        y3="-0.52693941"
                        z3="-0.1100848"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.61107513"
                        y3="-1.87692428"
                        z3="1.23558927"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.82256057"
                        y3="1.64588203"
                        z3="-1.28004756"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">256.1720999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H10N2O3/c18-15-10-16(9-11-3-1-2-4-14(11)15)12-5-7-13(8-6-12)17(19)20/h1-10H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,12,13,14,15,18,19,9,10,6,8,20,7,11,4,5,1,2,3/E:(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:30O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s3;;s6;s4;s4s6;s4;s1s7s10;s6;s7;s8;s8;s12;s13s16;s14;s15;s5s18s19;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;/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-KIMIK2101</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000143352</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">84</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C15H10N2O3)]</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="-2.8988"
                        y3="2.79578"
                        z3="0.71041"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.84922"
                        y3="-1.23256"
                        z3="0.56402"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.96544"
                        y3="0.64242"
                        z3="-0.73282"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.40223"
                        y3="0.20787"
                        z3="0.08225"/>
                  <atom elementType="N"
                        id="a5"
                        x3="5.30794"
                        y3="-0.24593"
                        z3="-0.0675"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.57681"
                        y3="-0.81663"
                        z3="-0.17687"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-3.20834"
                        y3="0.44164"
                        z3="0.13482"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.05077"
                        y3="0.09133"
                        z3="0.04159"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.15549"
                        y3="-0.90869"
                        z3="-0.19935"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.95712"
                        y3="1.43678"
                        z3="0.39099"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.38845"
                        y3="1.64776"
                        z3="0.43016"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.39806"
                        y3="-1.95654"
                        z3="-0.47126"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.62493"
                        y3="0.52781"
                        z3="0.15565"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.68419"
                        y3="-0.96439"
                        z3="0.73919"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.8054"
                        y3="1.0427"
                        z3="-0.68397"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.79181"
                        y3="-1.84586"
                        z3="-0.44526"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.41197"
                        y3="-0.5988"
                        z3="-0.1282"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.08608"
                        y3="-1.07978"
                        z3="0.70345"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.20786"
                        y3="0.93579"
                        z3="-0.7214"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.82673"
                        y3="-0.1266"
                        z3="-0.02767"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.62031"
                        y3="-1.81242"
                        z3="-0.49039"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.27478"
                        y3="2.24418"
                        z3="0.65933"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.92156"
                        y3="-2.91352"
                        z3="-0.71522"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.06708"
                        y3="1.49986"
                        z3="0.39809"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.08534"
                        y3="-1.66884"
                        z3="1.32403"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.29436"
                        y3="1.84203"
                        z3="-1.22853"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.41381"
                        y3="-2.71941"
                        z3="-0.66888"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-6.5047"
                        y3="-0.52694"
                        z3="-0.11009"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.61108"
                        y3="-1.87692"
                        z3="1.23559"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.82256"
                        y3="1.64588"
                        z3="-1.28005"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
               </bondArray>
               <formula concise="C 15 H 10 N 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">256.1720999999999</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/C15H10N2O3/c18-15-10-16(9-11-3-1-2-4-14(11)15)12-5-7-13(8-6-12)17(19)20/h1-10H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,12,13,14,15,18,19,9,10,6,8,20,7,11,4,5,1,2,3/E:(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:30O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s3;;s6;s4;s4s6;s4;s1s7s10;s6;s7;s8;s8;s12;s13s16;s14;s15;s5s18s19;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;/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-30402.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=000143352-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000143352</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="30">16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">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 12.0000000 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="30">0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="30">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">0.000261 0.000071 0.019581 0.007132</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.376737e-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">1353.3433391585</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">220</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">520</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">220</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">69</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">69</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">30</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">30</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="-2.898797"
                                 y3="2.795781"
                                 z3="0.71041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.849218"
                                 y3="-1.232555"
                                 z3="0.564021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.965444"
                                 y3="0.642418"
                                 z3="-0.732819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-0.402226"
                                 y3="0.20787"
                                 z3="0.082246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="5.307935"
                                 y3="-0.245932"
                                 z3="-0.067504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.576808"
                                 y3="-0.816628"
                                 z3="-0.176869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.208339"
                                 y3="0.441642"
                                 z3="0.134822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.050768"
                                 y3="0.091325"
                                 z3="0.04159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.15549"
                                 y3="-0.908689"
                                 z3="-0.199354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.957118"
                                 y3="1.436776"
                                 z3="0.390988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.388453"
                                 y3="1.647756"
                                 z3="0.430155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.398063"
                                 y3="-1.956537"
                                 z3="-0.471262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.624933"
                                 y3="0.527806"
                                 z3="0.155652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.68419"
                                 y3="-0.964392"
                                 z3="0.739191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.805398"
                                 y3="1.042705"
                                 z3="-0.68397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.791807"
                                 y3="-1.845858"
                                 z3="-0.44526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.411974"
                                 y3="-0.598797"
                                 z3="-0.128197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.086083"
                                 y3="-1.079781"
                                 z3="0.703448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.207859"
                                 y3="0.935794"
                                 z3="-0.721396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="3.826731"
                                 y3="-0.126596"
                                 z3="-0.02767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-0.620313"
                                 y3="-1.812422"
                                 z3="-0.490387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.274777"
                                 y3="2.244181"
                                 z3="0.659334">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.92156"
                                 y3="-2.913517"
                                 z3="-0.71522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-5.067084"
                                 y3="1.499855"
                                 z3="0.398085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.085337"
                                 y3="-1.668843"
                                 z3="1.324027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.294355"
                                 y3="1.842031"
                                 z3="-1.228533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-5.41381"
                                 y3="-2.719412"
                                 z3="-0.668883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-6.504703"
                                 y3="-0.526939"
                                 z3="-0.110085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.611075"
                                 y3="-1.876924"
                                 z3="1.235589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="3.822561"
                                 y3="1.645882"
                                 z3="-1.280048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 10 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.1720999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H10N2O3/c18-15-10-16(9-11-3-1-2-4-14(11)15)12-5-7-13(8-6-12)17(19)20/h1-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,12,13,14,15,18,19,9,10,6,8,20,7,11,4,5,1,2,3/E:(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:30O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s3;;s6;s4;s4s6;s4;s1s7s10;s6;s7;s8;s8;s12;s13s16;s14;s15;s5s18s19;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="465">0.000000 9.632066 0.000000 9.235510 2.282723 0.000000 3.650307 6.433310 6.434313 0.000000 8.786787 1.290440 1.290011 5.730122 0.000000 3.733690 8.468756 8.683776 2.417756 7.906126 0.000000 2.443172 9.220981 9.216909 2.816325 8.546380 1.441952 0.000000 4.833267 5.005069 5.005742 1.458227 4.271898 3.745852 4.274507 0.000000 4.194030 7.053621 7.307408 1.376012 6.498653 1.424474 2.479769 2.434267 0.000000 2.391452 7.313103 7.058032 1.383270 6.503277 2.832611 2.474653 2.442115 2.426739 0.000000 1.287228 8.727734 8.494163 2.477783 7.941543 2.545023 1.488001 3.794957 2.907214 1.447331 0.000000 4.922412 9.333176 9.721021 3.737120 8.881643 1.435451 2.480846 4.924312 2.490191 4.268051 3.850038 0.000000 2.903621 10.628898 10.628198 4.235446 9.965457 2.472426 1.419365 5.693602 3.771814 3.786090 2.516244 2.840808 0.000000 5.928195 4.177326 4.803935 2.481714 3.781332 4.360860 5.126308 1.415065 2.991279 3.586553 4.848220 5.317786 6.509394 0.000000 5.210280 4.804869 4.179545 2.481459 3.782642 4.787275 5.115589 1.414577 3.579057 2.990371 4.381295 6.009717 6.505324 2.463436 0.000000 5.144305 10.706363 11.045029 4.874883 10.232656 2.457146 2.841922 6.174576 3.763184 5.116624 4.329873 1.398373 2.454226 6.642172 7.205824 0.000000 4.306098 11.300233 11.460882 5.078639 10.725887 2.843938 2.451061 6.501702 4.268343 4.925328 3.807944 2.452955 1.403295 7.158321 7.422525 1.428390 0.000000 7.130134 2.770865 3.649596 3.769912 2.495255 5.736945 6.500601 2.439683 4.339961 4.772648 6.122474 6.647766 7.895833 1.407088 2.840780 7.997972 8.552190 0.000000 6.542237 3.651138 2.773171 3.769407 2.496872 6.068761 6.491910 2.438917 4.765864 4.339979 5.757748 7.215702 7.892294 2.839998 1.407028 8.473989 8.775442 2.471346 0.000000 7.370059 2.379852 2.379645 4.243586 1.486537 6.442338 7.059852 2.785365 5.046154 5.050210 6.479695 7.466131 8.478943 2.424966 2.425651 8.798263 9.251311 1.411260 1.411712 0.000000 5.279104 6.580490 7.032582 2.111173 6.146287 2.217605 3.488491 2.588390 1.089884 3.383422 3.993313 2.781552 4.683056 2.746225 3.751440 4.171872 4.956217 3.962244 4.718152 4.778317 0.000000 2.681856 7.042733 6.591213 2.120339 6.155943 3.920094 3.482822 2.602588 3.384315 1.090643 2.208138 5.355296 4.703562 3.760169 2.752297 6.192908 5.923979 4.727161 3.968255 4.786954 4.230518 0.000000 5.884643 9.021565 9.572033 4.089750 8.675260 2.192172 3.473025 5.037978 2.721113 4.899773 4.733001 1.096532 3.937334 5.208391 6.164155 2.170391 3.450317 6.439486 7.237887 7.333422 2.560995 5.957911 0.000000 2.545278 11.254299 11.123435 4.850761 10.531171 3.449368 2.155007 6.288017 4.632341 4.110456 2.682903 3.935485 1.095057 7.195038 6.972147 3.461330 2.190950 8.556980 8.369354 9.051329 5.615544 4.856797 5.031955 0.000000 6.015207 4.843812 5.778234 2.697576 4.668123 4.048489 4.929910 2.178080 2.814219 3.832369 4.885289 4.838048 6.228768 1.094033 3.450077 6.140239 6.743071 2.176028 3.933572 3.423573 2.494385 4.195651 4.665079 6.982141 0.000000 4.717167 5.780407 4.848080 2.695739 4.670803 4.812522 4.908572 2.176584 3.824580 2.802893 4.043768 6.084518 6.219415 3.449626 1.093909 7.159288 7.221027 3.934441 2.177143 3.424981 4.191162 2.487557 6.375944 6.575019 4.345744 0.000000 6.216518 11.427449 11.865640 5.852277 11.019781 3.451267 3.937297 7.084898 4.651071 6.185413 5.425203 2.164317 3.441890 7.446098 8.140683 1.095441 2.188459 8.764694 9.364639 9.618807 4.881814 7.267123 2.500227 4.365874 6.878539 8.131387 0.000000 4.971543 12.392404 12.540325 6.149566 11.816057 3.939129 3.444437 7.582242 5.363561 5.906179 4.686648 3.438810 2.171782 8.244429 8.476491 2.187671 1.095239 9.641092 9.841095 10.339516 6.035159 6.861712 4.347512 2.536312 7.808286 8.227287 2.511820 0.000000 8.030468 2.423943 3.970487 4.667242 2.690264 6.434995 7.286415 3.443081 5.071162 5.706343 7.004743 7.214409 8.647590 2.189066 3.933117 8.569402 9.214604 1.092807 3.450182 2.169327 4.570317 5.693454 6.896050 9.349572 2.535837 5.026899 9.262038 10.293797 0.000000 7.103580 3.974082 2.428651 4.666106 2.693615 6.944990 7.272249 3.441832 5.698660 5.067684 6.442165 8.109807 8.641266 3.932364 2.188168 9.332548 9.572982 3.450492 1.092783 2.170287 5.685293 4.572455 8.160289 9.047831 5.026033 2.536327 10.234250 10.618020 4.333973 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C15H10N2O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.000604"
                                 y3="2.808849"
                                 z3="-0.548805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.76861"
                                 y3="-1.17486"
                                 z3="-0.636198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-5.882199"
                                 y3="0.637945"
                                 z3="0.746431">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.487454"
                                 y3="0.207821"
                                 z3="-0.055382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-5.225682"
                                 y3="-0.221805"
                                 z3="0.04362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.655329"
                                 y3="-0.839354"
                                 z3="0.166624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="3.294971"
                                 y3="0.428716"
                                 z3="-0.082538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.966316"
                                 y3="0.097309"
                                 z3="-0.027692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.233457"
                                 y3="-0.924728"
                                 z3="0.177473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.050292"
                                 y3="1.446833"
                                 z3="-0.303367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.48288"
                                 y3="1.651722"
                                 z3="-0.325257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="3.469133"
                                 y3="-1.996191"
                                 z3="0.411513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="4.712079"
                                 y3="0.508148"
                                 z3="-0.092034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.601379"
                                 y3="-0.921174"
                                 z3="-0.777222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.719953"
                                 y3="1.017721"
                                 z3="0.737751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="4.863546"
                                 y3="-1.891907"
                                 z3="0.397882">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="5.491795"
                                 y3="-0.63472"
                                 z3="0.14277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-3.004017"
                                 y3="-1.030575"
                                 z3="-0.754124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.123124"
                                 y3="0.916713"
                                 z3="0.762925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-3.743693"
                                 y3="-0.108696"
                                 z3="0.017027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="0.692095"
                                 y3="-1.838206"
                                 z3="0.423102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.373554"
                                 y3="2.26957"
                                 z3="-0.537099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.986424"
                                 y3="-2.960968"
                                 z3="0.607927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="5.160507"
                                 y3="1.488091"
                                 z3="-0.286394">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-1.003007"
                                 y3="-1.600682"
                                 z3="-1.391331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.207756"
                                 y3="1.78792"
                                 z3="1.321775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="5.479849"
                                 y3="-2.778301"
                                 z3="0.583532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="6.58496"
                                 y3="-0.567966"
                                 z3="0.133656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.530218"
                                 y3="-1.799101"
                                 z3="-1.325709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-3.737175"
                                 y3="1.603162"
                                 z3="1.351061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a5" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a20" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a21" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a22" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a27" order="S"/>
                           <bond atomRefs2="a17 a28" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a29" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a30" order="S"/>
                        </bondArray>
                        <formula concise="C 15 H 10 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">256.1720999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H10N2O3/c18-15-10-16(9-11-3-1-2-4-14(11)15)12-5-7-13(8-6-12)17(19)20/h1-10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,12,13,14,15,18,19,9,10,6,8,20,7,11,4,5,1,2,3/E:(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:30O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s3;;s6;s4;s4s6;s4;s1s7s10;s6;s7;s8;s8;s12;s13s16;s14;s15;s5s18s19;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0476470 0.1378382 0.1256827</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= 9870 NPrTT= 51810 LenC2= 8321 LenP2D= 27400.</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= 220 RedAO= T EigKep= 5.18D-04 NBF= 220</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 220 1.00D-06 EigRej= -1.00D+00 NBFU= 220</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 208 209 209 209 209 MxSgAt= 30 MxSgA2= 30.</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">-911.043694202351</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-910.711049735832</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.332644466519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-908.617745962386</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.093303773445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-908.985519928048</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.367773965661</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.381380418316</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.395860490269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.475674314219</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.094293895903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.505679377807</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030005063587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.506622761855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000943384048</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.522589840433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015967078578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.522000842963</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000588997470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.522401526818</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000400683855</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.522265747870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000135778948</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.521848721523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000417026347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.521999667660</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000150946138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.522496252394</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000496584734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.289729186136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.232767066258</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.506273904182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.216544718046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.523426503101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.017152598919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.524771002095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001344498994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.524777278929</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006276833</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.524781497561</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004218633</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.524904929108</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000123431547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.524904707521</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000221587</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.524904922670</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000215149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.524905119479</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000196809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.524905231644</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000112165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.524905246626</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.524905248254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001628</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.524905248448</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-911.524905248443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-911.524905248</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">30</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.072803279168e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-4.831228500475e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.659079928151e+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=301064275.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      167250 IEndB=      167250 NGot=  2818572288 MDV=  2522904834</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2522904834 LenY=  2522855993</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=  24310 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=    30.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     31 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=111111111111111111111111111111</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= 2818571764 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=300906134.</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= 24310 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 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 0 Test12= 1.12D-14 1.08D-09 XBig12= 4.13D+03 4.89D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 90 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 1 Test12= 1.12D-14 1.08D-09 XBig12= 7.51D+02 4.55D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 2 Test12= 1.12D-14 1.08D-09 XBig12= 4.15D+00 2.04D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">90 vectors produced by pass 3 Test12= 1.12D-14 1.08D-09 XBig12= 2.50D-03 5.82D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">85 vectors produced by pass 4 Test12= 1.12D-14 1.08D-09 XBig12= 5.26D-07 8.84D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">21 vectors produced by pass 5 Test12= 1.12D-14 1.08D-09 XBig12= 6.63D-11 1.52D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.12D-14 1.08D-09 XBig12= 1.78D-14 1.72D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.68D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 469 with 93 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 241.59 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">432.272 -5.903 197.640 -0.438 5.829 94.862</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">894.239 -5.272 648.727 -7.092 17.398 197.511</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">PT1710.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-17T12:02:42.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="69">-18.81973 -18.81962 -18.71466 -14.23045 -14.12556 -10.01128 -10.00361 -9.96993 -9.96911 -9.96866 -9.96825 -9.96770 -9.96747 -9.95125 -9.94635 -9.92918 -9.92860 -9.92661 -9.92325 -9.91605 -1.12940 -0.97453 -0.95944 -0.90682 -0.84744 -0.80218 -0.77181 -0.74309 -0.72728 -0.71521 -0.69109 -0.67272 -0.61834 -0.61149 -0.58984 -0.56907 -0.55131 -0.53782 -0.50808 -0.50195 -0.49088 -0.48850 -0.48310 -0.45298 -0.45135 -0.44546 -0.43656 -0.42380 -0.41491 -0.40684 -0.40445 -0.38939 -0.38708 -0.38040 -0.36566 -0.34504 -0.34125 -0.32730 -0.31940 -0.31087 -0.29161 -0.28892 -0.28347 -0.27557 -0.26121 -0.25740 -0.23836 -0.18312 -0.18232</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="151">-0.16010 -0.10969 -0.09659 -0.07307 -0.06753 -0.02772 0.02274 0.03112 0.04588 0.05837 0.07258 0.08575 0.09578 0.09991 0.11406 0.11541 0.12126 0.12402 0.12671 0.13538 0.13810 0.14703 0.15626 0.16161 0.17803 0.18545 0.18803 0.20450 0.20901 0.21137 0.21778 0.22970 0.24198 0.24950 0.25041 0.26063 0.27004 0.27699 0.28701 0.28923 0.29577 0.29823 0.30786 0.31013 0.32051 0.32370 0.32748 0.32858 0.33779 0.34117 0.34801 0.35421 0.35498 0.35891 0.36547 0.37338 0.37590 0.38166 0.39018 0.40020 0.40101 0.40878 0.42175 0.42705 0.42966 0.43677 0.44383 0.44647 0.45150 0.49150 0.49583 0.50230 0.51600 0.52019 0.52936 0.54324 0.55246 0.56212 0.56592 0.56956 0.60006 0.60577 0.61363 0.61652 0.64762 0.65195 0.65888 0.67208 0.67368 0.68315 0.69942 0.71724 0.72854 0.77204 0.79766 0.80597 0.81796 0.83914 0.84571 0.86151 0.87076 0.88191 0.88670 0.92491 0.93816 0.95330 0.96614 0.97189 0.97714 0.98908 1.00394 1.01598 1.03853 1.05404 1.11992 1.12492 1.16035 1.16443 1.18496 1.20981 1.21860 1.28751 1.29312 1.35535 1.36768 1.41253 1.45228 1.48453 1.53292 1.71660 1.72858 22.22266 22.32191 22.47243 22.47994 22.51906 22.55006 22.56160 22.56782 22.61385 22.64901 22.65633 22.69299 22.69368 22.71697 22.76301 31.32186 31.45585 41.42986 41.53677 41.59145</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="30">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="30">O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="30">-0.282590 -0.198141 -0.196347 -0.141193 0.024620 0.381384 0.158698 0.440092 -0.405556 -0.385288 0.076916 -0.382827 -0.358270 -0.325494 -0.325372 -0.231545 -0.229883 -0.356884 -0.356757 0.397079 0.277137 0.282375 0.229879 0.284873 0.277222 0.284595 0.233345 0.235870 0.295494 0.296566</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 N N C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="20">-0.282590 -0.198141 -0.196347 -0.141193 0.024620 0.381384 0.158698 0.440092 -0.128419 -0.102912 0.076916 -0.152948 -0.073397 -0.048272 -0.040777 0.001800 0.005988 -0.061390 -0.060191 0.397079</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">5.22105874e-01 -1.86423795e+00 3.77766569e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.32272126e+02 -5.90298852e+00 1.97640103e+02 -4.38023892e-01 5.82858800e+00 9.48615917e+01</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-10.2566 -4.7430 -0.0004 0.0005 0.0005 1.9542 30.8708 38.4986 56.3709</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="84">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="84">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="84">30.7069 38.4957 56.3618 69.5376 110.7803 144.0614 177.4970 201.4063 204.9594 249.5448 273.2396 322.5224 353.8494 412.7687 421.2745 427.6465 458.3921 491.7222 502.9202 518.0500 529.3989 585.9997 595.3009 607.1690 629.4297 651.3388 664.7561 678.6761 723.5888 732.4861 739.4145 764.9939 785.2662 792.8877 806.1958 842.6507 848.6696 871.0168 889.0216 925.5877 978.4713 985.5582 994.5591 1003.6911 1008.5443 1017.2869 1060.8843 1092.0029 1097.0210 1110.8017 1137.2536 1171.5279 1175.8677 1212.0092 1214.5147 1253.1152 1258.5324 1292.8164 1299.0625 1353.2821 1369.8102 1390.8709 1405.6692 1407.6062 1429.2868 1432.9544 1467.7754 1477.4962 1503.6165 1541.1188 1564.6677 1602.9120 1605.3700 1617.7800 3125.0236 3139.9896 3154.7846 3162.7775 3165.1655 3168.3855 3187.9604 3190.4334 3198.3297 3205.2864</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="84">6.7742 7.3502 6.7447 6.0740 5.8054 7.2249 4.9485 6.3844 9.6020 5.2046 6.3056 6.6552 5.1263 2.9613 8.6001 3.4212 4.7025 6.1246 6.5381 3.5749 6.7625 5.0677 6.5483 4.5955 3.4200 3.9955 4.4860 8.0252 1.5161 3.3288 4.7731 2.0399 8.8723 1.6030 2.0478 2.1009 1.7922 1.7686 1.5094 5.4766 1.3663 1.3353 1.3606 3.0442 1.3394 2.5759 2.9927 3.2330 2.6735 1.2732 1.6964 1.0864 1.3100 2.0458 5.7819 1.8584 1.8616 1.3110 2.2514 2.3947 5.3062 8.6274 7.3446 6.6778 2.5080 3.4513 2.9442 2.5466 7.0310 4.4235 7.1328 8.2733 6.4033 6.4046 1.0869 1.0893 1.0943 1.0908 1.0909 1.1001 1.0954 1.0965 1.0913 1.0942</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="84">0.0038 0.0064 0.0126 0.0173 0.0420 0.0883 0.0919 0.1526 0.2377 0.1910 0.2774 0.4079 0.3782 0.2973 0.8993 0.3686 0.5822 0.8725 0.9743 0.5653 1.1167 1.0253 1.3673 0.9982 0.7983 0.9987 1.1680 2.1779 0.4677 1.0523 1.5375 0.7033 3.2234 0.5937 0.7842 0.8789 0.7605 0.7906 0.7029 2.7644 0.7707 0.7642 0.7929 1.8069 0.8027 1.5706 1.9845 2.2715 1.8956 0.9256 1.2927 0.8785 1.0672 1.7706 5.0249 1.7194 1.7373 1.2910 2.2385 2.5839 5.8662 9.8334 8.5503 7.7955 3.0186 4.1753 3.7371 3.2754 9.3657 6.1900 10.2886 12.5242 9.7231 9.8760 6.2539 6.3278 6.4168 6.4287 6.4389 6.5069 6.5590 6.5762 6.5774 6.6235</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="84">0.4172 2.5327 2.4002 0.3149 6.0877 1.0291 1.7590 2.7219 0.5909 0.1670 3.8828 0.3348 3.1584 0.1632 3.5736 3.5886 1.1189 0.8264 0.6610 10.1651 17.3398 2.4840 1.4482 5.3743 1.7741 0.3702 25.0589 3.3119 1.8474 2.3006 9.5865 14.1021 24.4098 68.6969 81.7861 8.2538 3.3191 54.3431 1.2502 5.7689 2.1677 4.0757 0.5178 4.7042 1.2240 12.9728 6.1722 14.8162 35.4135 19.2802 18.0918 5.0713 118.6238 62.7476 581.5242 12.3035 3.1500 0.6402 15.9867 7.1905 80.9405 33.4832 3.8549 13.2297 16.2003 70.7156 3.7922 34.8007 130.0543 48.6295 106.3223 11.5397 143.2281 3.5059 1.7422 11.4734 10.3091 1.0800 0.1697 39.2298 1.7575 6.3898 4.8684 0.1250</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="30">8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                        id="a2"
                        x3="5.849218"
                        y3="-1.232555"
                        z3="0.564021"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.965444"
                        y3="0.642418"
                        z3="-0.732819"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-0.402226"
                        y3="0.20787"
                        z3="0.082246"/>
                  <atom elementType="N"
                        id="a5"
                        x3="5.307935"
                        y3="-0.245932"
                        z3="-0.067504"/>
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                        id="a6"
                        x3="-2.576808"
                        y3="-0.816628"
                        z3="-0.176869"/>
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                        id="a7"
                        x3="-3.208339"
                        y3="0.441642"
                        z3="0.134822"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.050768"
                        y3="0.091325"
                        z3="0.04159"/>
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                        id="a9"
                        x3="-1.15549"
                        y3="-0.908689"
                        z3="-0.199354"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-0.957118"
                        y3="1.436776"
                        z3="0.390988"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.388453"
                        y3="1.647756"
                        z3="0.430155"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.398063"
                        y3="-1.956537"
                        z3="-0.471262"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.624933"
                        y3="0.527806"
                        z3="0.155652"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.68419"
                        y3="-0.964392"
                        z3="0.739191"/>
                  <atom elementType="C"
                        id="a15"
                        x3="1.805398"
                        y3="1.042705"
                        z3="-0.68397"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.791807"
                        y3="-1.845858"
                        z3="-0.44526"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.411974"
                        y3="-0.598797"
                        z3="-0.128197"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.086083"
                        y3="-1.079781"
                        z3="0.703448"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.207859"
                        y3="0.935794"
                        z3="-0.721396"/>
                  <atom elementType="C"
                        id="a20"
                        x3="3.826731"
                        y3="-0.126596"
                        z3="-0.02767"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-0.620313"
                        y3="-1.812422"
                        z3="-0.490387"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.274777"
                        y3="2.244181"
                        z3="0.659334"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.92156"
                        y3="-2.913517"
                        z3="-0.71522"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-5.067084"
                        y3="1.499855"
                        z3="0.398085"/>
                  <atom elementType="H"
                        id="a25"
                        x3="1.085337"
                        y3="-1.668843"
                        z3="1.324027"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.294355"
                        y3="1.842031"
                        z3="-1.228533"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-5.41381"
                        y3="-2.719412"
                        z3="-0.668883"/>
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                        id="a28"
                        x3="-6.504703"
                        y3="-0.526939"
                        z3="-0.110085"/>
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                        id="a29"
                        x3="3.611075"
                        y3="-1.876924"
                        z3="1.235589"/>
                  <atom elementType="H"
                        id="a30"
                        x3="3.822561"
                        y3="1.645882"
                        z3="-1.280048"/>
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               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a20" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a21" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a22" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a27" order="S"/>
                  <bond atomRefs2="a17 a28" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a29" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a30" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">256.1720999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H10N2O3/c18-15-10-16(9-11-3-1-2-4-14(11)15)12-5-7-13(8-6-12)17(19)20/h1-10H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:16,17,12,13,14,15,18,19,9,10,6,8,20,7,11,4,5,1,2,3/E:(5,6)(7,8)(19,20)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.1,19.1,20.1/rA:30O1O1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;;s2s3;;s6;s4;s4s6;s4;s1s7s10;s6;s7;s8;s8;s12;s13s16;s14;s15;s5s18s19;s9;s10;s12;s13;s14;s15;s16;s17;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
