<?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-KIMIK2124</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000083465</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.3696"
                        y3="-3.1306"
                        z3="-0.0003"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.2233"
                        y3="1.4995"
                        z3="-0.0007"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.1963"
                        y3="1.2703"
                        z3="0.0013"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.0143"
                        y3="-0.9174"
                        z3="-0.0011"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.9305"
                        y3="-1.8597"
                        z3="0.0011"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.4993"
                        y3="0.2268"
                        z3="-0.0001"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.8619"
                        y3="1.8006"
                        z3="-0.0005"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.1116"
                        y3="-0.7012"
                        z3="0.0005"/>
                  <atom elementType="C" id="a9" x3="0.7076" y3="0.5823" z3="0.0005"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.2892"
                        y3="-0.8008"
                        z3="-0.0007"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.2021"
                        y3="0.6848"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.1013"
                        y3="1.7263"
                        z3="0.0005"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.0843"
                        y3="0.3446"
                        z3="-0.0008"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.4915"
                        y3="1.6033"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.9723"
                        y3="-0.5884"
                        z3="0.0001"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.2972"
                        y3="-1.7403"
                        z3="0.0003"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.7446"
                        y3="-1.7887"
                        z3="-0.0007"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.3382"
                        y3="2.7202"
                        z3="0.0007"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.0807"
                        y3="2.5172"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.0535"
                        y3="-0.6429"
                        z3="-0.0003"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.8194"
                        y3="-2.6911"
                        z3="0.0002"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.2799"
                        y3="-3.3099"
                        z3="-0.9523"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.6204"
                        y3="2.3868"
                        z3="-0.0012"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
               </bondArray>
               <formula concise="C 9 H 7 N 3 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">214.11399999999992</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/C9H7N3O4/c13-10-8-3-4-11(14)9-5-6(12(15)16)1-2-7(8)9/h1-5,13-14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,15,16,10,13,9,11,8,7,5,6,2,1,3,4/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,15.1,16.1/rA:23OOO1O1NNN2C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s1;s3s4;s2;s5;s8;s8;s7s9;s9;s6s10;s12s13;s11;s5s15;s10;s12;s14;s15;s16;s1;s2;/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-23932.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=000083465.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000083465</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="23">0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">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="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 1 2 2 3 4 5 5 6 7 8 8 9 9 10 10 11 12 12 13 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">5 22 7 23 6 6 8 16 13 11 9 10 11 12 13 17 15 14 18 14 19 16 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.3892 0.9729 1.3943 0.9721 1.2549 1.2548 1.4187 1.3719 1.4199 1.2963 1.4151 1.4043 1.498 1.4011 1.3943 1.0878 1.488 1.3956 1.0867 1.3913 1.0874 1.3352 1.0826 1.0848</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">5 7 1 1 8 3 3 4 2 5 5 9 8 8 11 8 8 13 7 7 9 9 9 14 6 6 10 12 12 13 11 11 16 5 5 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">1 2 5 5 5 6 6 6 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">22 23 8 16 16 4 13 13 11 9 10 10 11 12 12 13 17 17 9 15 15 14 18 18 10 14 14 13 19 19 16 20 20 15 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="36">101.9361 101.639 120.9311 118.8067 120.2621 122.027 118.9818 118.9912 108.1256 119.8369 121.188 118.975 118.8315 119.8286 121.3399 120.7001 118.8157 120.4842 124.5203 118.232 117.2476 120.2072 120.8817 118.9111 120.0082 119.9776 120.0142 120.2748 117.7541 121.9711 118.4554 124.0568 117.4878 125.3664 113.7836 120.8499</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="53">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="53">22 22 23 1 1 16 16 1 1 8 8 3 3 4 4 2 2 5 5 10 10 5 5 9 9 8 8 12 12 8 8 11 11 8 8 17 17 7 7 9 9 9 9 18 18 6 6 10 10 11 11 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="53">1 1 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="53">5 5 7 8 8 8 8 16 16 16 16 13 13 13 13 11 11 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="53">8 16 11 9 10 9 10 15 21 15 21 10 14 10 14 9 15 11 12 11 12 13 17 13 17 7 15 7 15 14 18 14 18 6 14 6 14 16 20 16 20 13 19 13 19 12 19 12 19 5 21 5 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="53">89.3552 -90.5121 179.9968 -179.9321 0.0393 -0.0667 179.9046 179.9289 -0.0932 0.0607 -179.9614 179.9215 -0.0079 -0.0889 179.9817 179.9996 -0.0143 0.0454 -179.9721 -179.9266 0.056 179.977 0.0282 -0.0514 179.9998 179.9699 -0.0163 -0.0123 -179.9986 -0.0285 179.9877 179.9536 -0.0302 -179.9105 0.0188 0.0374 179.9668 -179.9797 0.0045 0.0074 179.9917 -0.0047 179.9954 179.9794 -0.0205 179.9391 -0.061 0.0097 -179.9904 -0.0302 179.9934 179.9845 0.0081</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="53">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">123</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">138</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">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 6105 NPrTT= 32235 LenC2= 5498 LenP2D= 18945.</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= 174 RedAO= T EigKep= 3.52D-04 NBF= 174</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174</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 10 out of a maximum of 123</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="63">0.00345 0.00965 0.01106 0.01383 0.01429 0.01564 0.01725 0.01813 0.01916 0.01958 0.02006 0.02097 0.02105 0.02115 0.02168 0.02180 0.02287 0.02602 0.03653 0.09696 0.14736 0.15677 0.15999 0.16001 0.16030 0.16233 0.18527 0.20881 0.21936 0.22480 0.23239 0.24216 0.24824 0.24979 0.25000 0.25033 0.25328 0.27472 0.29886 0.31756 0.34612 0.35089 0.35145 0.35294 0.35708 0.35812 0.39210 0.41404 0.41668 0.42490 0.44335 0.45433 0.46518 0.47362 0.48227 0.48614 0.50569 0.52771 0.54248 0.59527 0.75014 0.78664 0.81563</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.33955589D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00079938 0.00000108 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000318 0.00000302 0.00000302</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="113">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="113">2.72691 1.88892 2.77137 1.87243 2.44223 2.44478 2.66199 2.62865 2.79802 2.53225 2.71605 2.66898 2.79387 2.68542 2.65734 2.06209 2.75621 2.64940 2.06593 2.67485 2.06425 2.59715 2.05965 2.06291 1.83983 1.78272 2.06264 2.03530 2.14360 2.16413 2.05883 2.06021 1.90974 2.05828 2.11056 2.11425 2.08996 2.06150 2.13165 2.06364 2.12605 2.09318 2.03726 2.19527 2.05051 2.12264 2.05352 2.10702 2.06523 2.08082 2.13714 2.06694 2.13004 2.08617 2.10387 2.08152 2.09777 2.11071 2.00855 2.16376 1.59668 -1.84199 3.14089 2.96876 -0.18742 0.14385 -3.01233 -2.96750 0.19240 -0.13798 3.02192 3.13027 -0.00885 -0.01543 3.12864 3.12960 0.00652 -0.04987 3.10427 3.10634 -0.02270 -3.10363 0.06466 0.02290 -3.09199 3.11375 -0.04478 -0.04092 3.08374 0.00674 -3.13973 -3.12198 0.01473 3.13684 -0.00732 -0.03094 3.10809 -3.10527 0.02911 0.05497 -3.09384 0.00821 -3.14105 -3.12835 0.00557 3.13091 -0.00321 -0.00809 3.14097 0.03268 -3.12891 -3.10163 0.01997</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="113">0.00007 -0.00005 -0.00008 -0.00006 -0.00001 -0.00005 0.00001 -0.00012 -0.00008 0.00017 -0.00002 0.00000 0.00002 0.00000 -0.00007 -0.00004 -0.00013 -0.00011 0.00000 -0.00004 -0.00002 -0.00010 0.00000 -0.00005 -0.00004 0.00003 -0.00009 0.00002 0.00006 -0.00006 0.00004 0.00002 -0.00005 -0.00003 0.00003 0.00000 -0.00009 0.00001 0.00007 -0.00007 0.00003 0.00004 0.00010 -0.00017 0.00008 -0.00002 -0.00003 0.00005 -0.00001 -0.00007 0.00008 -0.00001 0.00006 -0.00005 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00003 0.00004 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00003 -0.00003 0.00004 0.00004 0.00004 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="113">-0.00006 0.00006 -0.00027 0.00000 0.00009 0.00009 0.00006 0.00004 0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00003 0.00000 0.00000 -0.00004 -0.00001 0.00001 0.00002 0.00000 0.00003 0.00002 0.00000 -0.00009 0.00016 0.00000 0.00016 0.00003 -0.00002 -0.00001 0.00002 0.00010 0.00000 -0.00004 0.00004 0.00005 -0.00006 0.00001 -0.00001 -0.00002 0.00002 -0.00005 0.00009 -0.00003 0.00005 -0.00004 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00002 0.00008 -0.00001 -0.00007 -0.00004 0.00006 -0.00002 0.00039 0.00123 -0.00034 0.00034 0.00042 -0.00058 -0.00051 -0.00033 -0.00049 0.00056 0.00040 -0.00029 -0.00031 0.00045 0.00044 0.00057 -0.00001 0.00011 0.00011 0.00004 0.00004 -0.00009 -0.00013 -0.00002 -0.00006 -0.00017 0.00037 -0.00017 0.00037 -0.00002 -0.00002 -0.00002 -0.00003 -0.00004 -0.00002 0.00001 0.00003 0.00017 0.00033 -0.00041 -0.00025 -0.00001 0.00001 -0.00001 0.00001 0.00005 0.00003 0.00003 0.00001 -0.00003 0.00014 -0.00019 -0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="113">0.00038 -0.00011 -0.00025 -0.00009 0.00003 -0.00002 0.00007 -0.00015 -0.00013 0.00023 -0.00001 0.00004 0.00002 0.00004 -0.00010 -0.00010 -0.00035 -0.00019 0.00000 -0.00005 -0.00003 -0.00013 0.00000 -0.00009 -0.00008 0.00031 -0.00066 -0.00016 0.00001 -0.00016 0.00012 0.00004 -0.00003 -0.00006 0.00001 0.00005 -0.00024 0.00006 0.00019 -0.00025 0.00013 0.00012 0.00029 -0.00053 0.00026 -0.00007 -0.00019 0.00026 -0.00004 -0.00022 0.00027 -0.00006 0.00035 -0.00029 -0.00007 -0.00005 0.00011 -0.00007 0.00001 0.00005 0.00393 0.00112 -0.00065 -0.00168 -0.00203 0.00136 0.00101 0.00145 0.00195 -0.00163 -0.00113 0.00044 0.00040 0.00025 0.00021 0.00035 -0.00025 -0.00042 -0.00054 -0.00006 -0.00018 0.00047 0.00045 0.00010 0.00009 -0.00077 -0.00023 -0.00065 -0.00011 0.00019 0.00006 0.00007 -0.00006 -0.00007 -0.00003 -0.00006 -0.00001 0.00062 0.00047 0.00001 -0.00014 -0.00012 -0.00005 0.00001 0.00008 0.00008 0.00002 0.00003 -0.00003 0.00089 0.00035 0.00105 0.00050</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="113">0.00033 -0.00005 -0.00052 -0.00009 0.00012 0.00007 0.00013 -0.00011 -0.00012 0.00021 -0.00003 0.00002 0.00004 0.00006 -0.00010 -0.00010 -0.00039 -0.00020 0.00001 -0.00002 -0.00003 -0.00010 0.00002 -0.00009 -0.00016 0.00048 -0.00064 0.00001 0.00005 -0.00018 0.00011 0.00007 0.00007 -0.00006 -0.00003 0.00009 -0.00020 0.00000 0.00020 -0.00026 0.00011 0.00014 0.00024 -0.00045 0.00022 -0.00002 -0.00023 0.00025 -0.00005 -0.00022 0.00027 -0.00008 0.00036 -0.00027 0.00001 -0.00006 0.00005 -0.00011 0.00007 0.00004 0.00432 0.00235 -0.00098 -0.00133 -0.00162 0.00078 0.00050 0.00112 0.00146 -0.00108 -0.00073 0.00015 0.00009 0.00071 0.00064 0.00093 -0.00026 -0.00031 -0.00043 -0.00002 -0.00014 0.00038 0.00032 0.00008 0.00002 -0.00094 0.00014 -0.00082 0.00026 0.00017 0.00004 0.00005 -0.00008 -0.00011 -0.00004 -0.00005 0.00001 0.00080 0.00080 -0.00040 -0.00040 -0.00013 -0.00004 0.00000 0.00009 0.00013 0.00004 0.00007 -0.00002 0.00086 0.00049 0.00086 0.00048</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="113">2.72724 1.88886 2.77085 1.87234 2.44235 2.44484 2.66212 2.62854 2.79790 2.53247 2.71602 2.66900 2.79390 2.68549 2.65724 2.06199 2.75583 2.64920 2.06594 2.67483 2.06422 2.59705 2.05967 2.06282 1.83967 1.78320 2.06201 2.03531 2.14364 2.16395 2.05895 2.06028 1.90980 2.05821 2.11053 2.11435 2.08976 2.06151 2.13184 2.06338 2.12617 2.09333 2.03750 2.19483 2.05074 2.12262 2.05329 2.10727 2.06518 2.08060 2.13740 2.06686 2.13040 2.08590 2.10388 2.08147 2.09782 2.11060 2.00862 2.16380 1.60100 -1.83963 3.13990 2.96743 -0.18904 0.14463 -3.01184 -2.96638 0.19387 -0.13906 3.02119 3.13042 -0.00876 -0.01472 3.12929 3.13052 0.00626 -0.05018 3.10384 3.10632 -0.02284 -3.10326 0.06498 0.02298 -3.09197 3.11281 -0.04464 -0.04173 3.08400 0.00691 -3.13969 -3.12194 0.01465 3.13673 -0.00736 -0.03099 3.10811 -3.10447 0.02991 0.05457 -3.09423 0.00808 -3.14109 -3.12835 0.00566 3.13105 -0.00316 -0.00803 3.14095 0.03354 -3.12842 -3.10077 0.02045</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">0.000175 0.000046 0.004096 0.000800</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">-5.611365e-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="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 1 2 2 3 4 5 5 6 7 8 8 9 9 10 10 11 12 12 13 14 15 15 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">5 22 7 23 6 6 8 16 13 11 9 10 11 12 13 17 15 14 18 14 19 16 20 21</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.443 0.9996 1.4665 0.9908 1.2924 1.2937 1.4087 1.391 1.4806 1.34 1.4373 1.4124 1.4785 1.4211 1.4062 1.0912 1.4585 1.402 1.0932 1.4155 1.0924 1.3744 1.0899 1.0916</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="36">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="36">5 7 1 1 8 3 3 4 2 5 5 9 8 8 11 8 8 13 7 7 9 9 9 14 6 6 10 12 12 13 11 11 16 5 5 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="36">1 2 5 5 5 6 6 6 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="36">22 23 8 16 16 4 13 13 11 9 10 10 11 12 12 13 17 17 9 15 15 14 18 18 10 14 14 13 19 19 16 20 20 15 21 21</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="36">105.4145 102.1423 118.1806 116.6141 122.819 123.9958 117.9624 118.0414 109.42 117.9306 120.9261 121.1379 119.7461 118.1155 122.1343 118.2378 121.8139 119.9306 116.7263 125.78 117.4857 121.6183 117.6578 120.7234 118.3288 119.2221 122.449 118.427 122.0426 119.529 120.5427 119.2626 120.1935 120.9351 115.0816 123.9744</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="36">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="52">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">22 22 23 1 1 16 16 1 1 8 8 3 3 4 4 2 2 5 5 10 10 5 5 9 9 8 8 12 12 8 8 11 11 8 8 17 17 7 7 9 9 9 9 18 18 6 6 10 10 11 11 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 1 2 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">5 5 7 8 8 8 8 16 16 16 16 13 13 13 13 11 11 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="52">8 16 11 9 10 9 10 15 21 15 21 10 14 10 14 9 15 11 12 11 12 13 17 13 17 7 15 7 15 14 18 14 18 6 14 6 14 16 20 16 20 13 19 13 19 12 19 12 19 5 21 5</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="52">91.483 -105.538 179.9596 170.0977 -10.7384 8.2421 -172.594 -170.0253 11.0239 -7.9057 173.1435 179.3512 -0.5069 -0.8838 179.2582 179.3126 0.3738 -2.8575 177.8615 177.9805 -1.3005 -177.8251 3.7048 1.3118 -177.1582 178.4046 -2.5658 -2.3443 176.6853 0.3864 -179.8934 -178.8764 0.8439 179.7276 -0.4192 -1.7726 178.0806 -177.9186 1.6678 3.1498 -177.2638 0.4704 -179.9689 -179.2413 0.3194 179.3881 -0.1839 -0.4638 179.9642 1.8725 -179.2734 -177.7101</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.3696"
                                 y3="-3.1306"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.2233"
                                 y3="1.4995"
                                 z3="-0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.1963"
                                 y3="1.2703"
                                 z3="0.0013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.0143"
                                 y3="-0.9174"
                                 z3="-0.0011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.9305"
                                 y3="-1.8597"
                                 z3="0.0011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.4993"
                                 y3="0.2268"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.8619"
                                 y3="1.8006"
                                 z3="-0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.1116"
                                 y3="-0.7012"
                                 z3="0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a9" x3="0.7076" y3="0.5823" z3="0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.2892"
                                 y3="-0.8008"
                                 z3="-0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.2021"
                                 y3="0.6848"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.1013"
                                 y3="1.7263"
                                 z3="0.0005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.0843"
                                 y3="0.3446"
                                 z3="-0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.4915"
                                 y3="1.6033"
                                 z3="-0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.9723"
                                 y3="-0.5884"
                                 z3="0.0001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.2972"
                                 y3="-1.7403"
                                 z3="0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.7446"
                                 y3="-1.7887"
                                 z3="-0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.3382"
                                 y3="2.7202"
                                 z3="0.0007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.0807"
                                 y3="2.5172"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.0535"
                                 y3="-0.6429"
                                 z3="-0.0003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.8194"
                                 y3="-2.6911"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.2799"
                                 y3="-3.3099"
                                 z3="-0.9523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.6204"
                                 y3="2.3868"
                                 z3="-0.0012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 7 N 3 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">214.11399999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H7N3O4/c13-10-8-3-4-11(14)9-5-6(12(15)16)1-2-7(8)9/h1-5,13-14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,15,16,10,13,9,11,8,7,5,6,2,1,3,4/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,15.1,16.1/rA:23OOO1O1NNN2C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s1;s3s4;s2;s5;s8;s8;s7s9;s9;s6s10;s12s13;s11;s5s15;s10;s12;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.0099754 0.3341286 0.2512903</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="117">-0.13542 -0.08175 -0.05428 -0.03818 -0.01487 0.02816 0.03583 0.04191 0.07255 0.07898 0.10613 0.11222 0.12407 0.14600 0.14844 0.15006 0.15525 0.16407 0.18621 0.20688 0.21631 0.22385 0.23275 0.23526 0.23973 0.25979 0.26628 0.27610 0.29521 0.29698 0.30788 0.31583 0.32063 0.32288 0.32749 0.34680 0.35390 0.36018 0.37085 0.38243 0.38590 0.39125 0.40096 0.41466 0.42859 0.43241 0.45233 0.47055 0.48869 0.49356 0.50420 0.52806 0.53839 0.55248 0.56311 0.57740 0.57813 0.58960 0.60627 0.61613 0.62741 0.64818 0.65223 0.65751 0.67706 0.68302 0.68810 0.71109 0.73783 0.74203 0.75365 0.76545 0.79986 0.81223 0.83899 0.85277 0.87952 0.89247 0.91668 0.92948 0.94697 0.95924 1.00506 1.02314 1.05640 1.06792 1.07473 1.13938 1.15173 1.20056 1.24755 1.30867 1.34522 1.39227 1.41334 1.43022 1.45883 1.56446 1.61081 1.62844 1.79075 22.23491 22.45483 22.53210 22.56815 22.61142 22.67456 22.70132 22.71032 22.76952 31.35067 31.44805 31.50541 41.42039 41.44883 41.46627 41.58487</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="174">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="174">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="174">-18.85692 -18.81308 -18.79351 -18.79344 -14.21484 -14.11934 -14.04479 -9.99124 -9.97766 -9.96423 -9.95940 -9.95659 -9.94236 -9.93531 -9.93390 -9.91541 -1.14462 -1.07722 -1.02856 -0.97380 -0.88462 -0.83091 -0.81505 -0.76435 -0.73476 -0.70027 -0.67068 -0.62135 -0.58800 -0.57472 -0.55180 -0.51518 -0.49986 -0.49101 -0.48778 -0.47034 -0.45706 -0.45148 -0.43598 -0.42450 -0.41567 -0.40184 -0.39521 -0.37529 -0.36653 -0.35038 -0.34918 -0.33375 -0.30900 -0.28878 -0.27341 -0.26742 -0.26069 -0.24250 -0.23422 -0.23401 -0.18646 -0.13542 -0.08175 -0.05428 -0.03818 -0.01487 0.02816 0.03583 0.04191 0.07255 0.07898 0.10613 0.11222 0.12407 0.14600 0.14844 0.15006 0.15525 0.16407 0.18621 0.20688 0.21631 0.22385 0.23275 0.23526 0.23973 0.25979 0.26628 0.27610 0.29521 0.29698 0.30788 0.31583 0.32063 0.32288 0.32749 0.34680 0.35390 0.36018 0.37085 0.38243 0.38590 0.39125 0.40096 0.41466 0.42859 0.43241 0.45233 0.47055 0.48869 0.49356 0.50420 0.52806 0.53839 0.55248 0.56311 0.57740 0.57813 0.58960 0.60627 0.61613 0.62741 0.64818 0.65223 0.65751 0.67706 0.68302 0.68810 0.71109 0.73783 0.74203 0.75365 0.76545 0.79986 0.81223 0.83899 0.85277 0.87952 0.89247 0.91668 0.92948 0.94697 0.95924 1.00506 1.02314 1.05640 1.06792 1.07473 1.13938 1.15173 1.20056 1.24755 1.30867 1.34522 1.39227 1.41334 1.43022 1.45883 1.56446 1.61081 1.62844 1.79075 22.23491 22.45483 22.53210 22.56815 22.61142 22.67456 22.70132 22.71032 22.76952 31.35067 31.44805 31.50541 41.42039 41.44883 41.46627 41.58487</array>
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                             dataType="xsd:double"
                             dictRef="g:orbitalcoeff"
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                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">17  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">18  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                     </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="174">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="174">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="174">1.13247 0.85921 0.96567 0.93934 1.32568 0.96327 1.11675 0.46316 0.26924 0.31575 1.13243 0.85929 0.96144 0.92050 0.93581 1.14904 1.33467 0.22984 0.35426 0.53827 1.13267 0.85888 0.98553 0.92023 1.23082 1.04715 1.04286 0.36341 0.25570 0.36264 1.13267 0.85889 0.98484 0.91998 1.29919 0.97871 1.04459 0.40288 0.21859 0.36437 1.15909 0.83111 0.82576 0.69030 0.98380 0.84882 1.24332 0.12219 0.05403 0.41918 1.15951 0.83051 0.89717 0.58336 1.02761 0.96204 0.98434 0.17231 0.05006 0.30699 1.16000 0.82996 0.91276 0.78729 0.75649 1.14682 0.92329 -0.01279 0.28465 0.29053 1.17430 0.81383 0.75886 0.32817 0.92206 0.85567 0.82649 -0.13813 -0.09129 0.20497 1.17432 0.81379 0.75559 0.46077 0.90953 0.92126 0.78744 -0.10384 -0.18835 0.21380 1.17425 0.81401 0.74543 0.57227 0.91486 0.96417 0.77708 0.16614 0.20450 0.22606 1.17430 0.81392 0.76380 0.38010 0.90609 0.88298 0.81416 -0.05274 0.07585 0.22034 1.17433 0.81399 0.75166 0.57357 0.92707 0.95477 0.75391 0.06927 0.13314 0.21942 1.17427 0.81395 0.76949 0.30205 0.80399 0.96877 0.85585 -0.07408 -0.26838 0.21546 1.17433 0.81401 0.75181 0.56554 0.94370 0.94393 0.75040 0.13187 0.12303 0.21419 1.17425 0.81411 0.74386 0.53473 0.96174 0.88680 0.81084 0.14840 -0.06533 0.25449 1.17433 0.81406 0.76368 0.42627 0.82380 1.00687 0.79911 0.06777 0.13175 0.22701 0.50579 0.17767 0.51297 0.20418 0.51007 0.19795 0.50779 0.21084 0.51537 0.22298 0.49367 0.13641 0.49286 0.12954</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">5.5934 -1.2499 -1.7802</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.0015</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-107.4658 -79.8846 -90.8620</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.5852 -0.3895 6.5902</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-14.7283 12.8528 1.8755 0.5852 -0.3895 6.5902</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">174.3265 0.3899 -0.0007 33.4821 18.3926 1.0983 -12.0006 -6.3462 -22.1232 1.5365</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3844.2654 -1141.8970 -90.8600 191.3028 1.1426 32.3570 73.1915 0.1219 1.1500 -694.8262 -611.0815 -215.5956 -1.7834 -5.2795 0.8042</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.309211"
                                 y3="-3.168281"
                                 z3="0.040254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.257546"
                                 y3="1.731645"
                                 z3="0.018476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.201161"
                                 y3="1.338477"
                                 z3="0.050688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.039518"
                                 y3="-0.938037"
                                 z3="-0.019981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.934472"
                                 y3="-1.880848"
                                 z3="-0.143794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.51487"
                                 y3="0.24416"
                                 z3="0.009454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.795959"
                                 y3="1.846872"
                                 z3="-0.016861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.124618"
                                 y3="-0.730846"
                                 z3="-0.066551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.775718"
                                 y3="0.55004"
                                 z3="-0.032682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.283667"
                                 y3="-0.835149"
                                 z3="-0.041494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.252305"
                                 y3="0.6221"
                                 z3="-0.015053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.038305"
                                 y3="1.714438"
                                 z3="-0.001512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.038224"
                                 y3="0.351067"
                                 z3="-0.010655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.437914"
                                 y3="1.63284"
                                 z3="0.004753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.98728"
                                 y3="-0.637082"
                                 z3="0.024607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.319346"
                                 y3="-1.83736"
                                 z3="-0.020582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.788578"
                                 y3="-1.802297"
                                 z3="-0.020781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.464715"
                                 y3="2.684791"
                                 z3="0.02234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.07026"
                                 y3="2.523251"
                                 z3="0.028143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.07541"
                                 y3="-0.617196"
                                 z3="0.083798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.811396"
                                 y3="-2.811099"
                                 z3="0.016961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.048891"
                                 y3="-3.470666"
                                 z3="-0.876228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.541632"
                                 y3="2.680881"
                                 z3="0.013201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 7 N 3 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">214.11399999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H7N3O4/c13-10-8-3-4-11(14)9-5-6(12(15)16)1-2-7(8)9/h1-5,13-14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,15,16,10,13,9,11,8,7,5,6,2,1,3,4/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,15.1,16.1/rA:23OOO1O1NNN2C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s1;s3s4;s2;s5;s8;s8;s7s9;s9;s6s10;s12s13;s11;s5s15;s10;s12;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 6.292781 0.000000 6.376083 8.467900 0.000000 4.887644 8.716074 2.283340 0.000000 1.443020 4.911136 6.064372 5.064070 0.000000 5.125358 7.913478 1.292373 1.293720 4.933132 0.000000 5.598119 1.466548 7.015890 7.381021 4.168590 6.511216 0.000000 2.446747 4.811671 4.796687 4.169548 1.408665 3.768591 3.712568 0.000000 3.748181 3.677218 5.039633 5.039944 2.438600 4.301683 2.400707 1.437271 0.000000 2.826207 6.107132 3.639357 2.757855 2.454403 2.479066 4.882335 1.412365 2.481913 0.000000 4.259772 2.291987 6.493438 6.482368 2.831609 5.779597 1.340011 2.521937 1.478450 3.824575 0.000000 4.895249 4.295931 4.180124 4.800592 3.727281 3.774698 2.837397 2.451569 1.421065 2.837768 2.537771 0.000000 4.230704 6.445429 2.378453 2.380558 3.719690 1.480647 5.060316 2.418997 2.821054 1.406206 4.299084 2.420443 0.000000 5.109253 5.696333 2.779260 3.657644 4.242203 2.498439 4.239335 2.834361 2.464553 2.473237 3.826187 1.402000 1.415468 0.000000 3.685005 2.687839 7.455011 7.033381 2.406103 6.561613 2.491656 2.865647 2.510687 4.276048 1.458526 3.832035 5.121852 4.973458 0.000000 2.411574 4.061520 7.253139 6.422144 1.391024 6.194489 3.714935 2.458316 2.842994 3.739862 2.460380 4.263115 4.876241 5.114678 1.374353 0.000000 2.504068 7.003277 3.961076 2.411157 2.726959 2.677495 5.859558 2.193267 3.479834 1.091209 4.712374 3.928264 2.167810 3.453083 4.916157 4.108073 0.000000 5.855165 3.910763 4.856311 5.780553 4.592748 4.668398 2.477568 3.433678 2.157988 3.930763 2.729757 1.093244 3.422289 2.174146 4.171112 4.887878 5.021270 0.000000 6.168920 6.377136 2.438224 3.982564 5.334236 2.698426 4.913207 3.926271 3.463647 3.449990 4.722374 2.187213 2.172767 1.092356 5.963760 6.187564 4.334986 2.540124 0.000000 4.549086 2.356797 8.504550 8.121931 3.393244 7.639358 2.778265 3.955285 3.501996 5.364970 2.206657 4.729317 6.190555 5.955304 1.089920 2.140901 5.983457 4.893262 6.901794 0.000000 2.527657 4.767376 8.148378 7.102447 2.100964 7.025404 4.658119 3.399000 3.929848 4.547234 3.478571 5.348049 5.789548 6.148608 2.181134 1.091645 4.709444 5.975931 7.230905 2.532866 0.000000 0.999571 6.751096 6.484595 4.884921 1.961691 5.223480 6.046577 2.857958 4.172041 3.068947 4.727302 5.259091 4.439696 5.388180 4.180291 2.924856 2.625174 6.234580 6.421505 5.027603 2.977289 0.000000 7.219890 0.990849 8.845331 9.313099 5.817699 8.416938 1.934903 5.581779 4.327204 6.804379 3.079025 4.680817 6.980194 6.070703 3.664017 5.035296 7.757035 4.076929 6.613788 3.331615 5.758088 7.669246 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9511139 0.3326723 0.2467307</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= 168 168 168 168 168 MxSgAt= 23 MxSgA2= 23.</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</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= 6105 NPrTT= 32235 LenC2= 5482 LenP2D= 18819.</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= 174 RedAO= T EigKep= 3.85D-04 NBF= 174</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174</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= 168 168 168 168 168 MxSgAt= 23 MxSgA2= 23.</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">-810.753317869396</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-810.840741615214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.087423745819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-810.849542117444</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008800502230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.645047336971</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.204494780473</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-810.991750793469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.346703456498</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-810.223419904399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.768330889070</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-810.988046537838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.764626633440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.001246692742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.013200154904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.103566935716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.102320242974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.111723175213</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008156239497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.114840235081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003117059869</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.114966591556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000126356474</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.114981441399</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000014849844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.114982753955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001312556</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.115098337514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000115583558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.115098345659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.115098494596</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000148937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.115098512408</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017811</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.115098568523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000056115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.115098575554</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.115098576254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000700</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.115098576363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.115098576361</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000002</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">-811.115098576</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">23</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.087010227353e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.998418643329e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.328455457026e+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=118699385.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      111860 IEndB=      111860 NGot=  4160749568 MDV=  4044729784</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4044729784 LenY=  4044699067</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=  15225 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">2.20062442e+00 -4.91741737e-01 -7.00375457e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="23">8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009749385 -0.014682341 0.013982171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037592920 -0.000007040 -0.000098357</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022620933 0.046744719 0.000044910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015233579 -0.051117072 -0.000282177</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000158913 0.048246829 0.004155431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001294458 -0.000812561 0.000071603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.030982748 0.043915689 -0.000088896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008180304 -0.012881822 0.001432588</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.043344114 0.009971242 0.000333578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000542645 -0.021489440 -0.000949642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010047689 -0.053527803 0.000405203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008169564 0.001288300 -0.000124468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028922517 -0.001702637 -0.000199468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003785962 0.026366821 0.000145969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010631066 0.025102915 -0.000133058</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000838420 -0.041450926 0.000863264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004142309 -0.001989130 0.001419350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005777651 0.001787118 0.000016631</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007089314 -0.000275626 0.000040638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001926337 0.006524841 0.000051099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001986699 -0.007148075 0.000946943</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008213242 -0.016225334 -0.022094572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012881529 0.013361334 0.000061260</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.053527803</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.018570477</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">-811.143023114509</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.143046704446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023589937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.143043074307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000003630139</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.143047212901</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004138593</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.143047227144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000014243</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.143047337513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000110369</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.143047341692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004179</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.143047342326</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000634</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.143047342692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000366</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.143047342725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.143047342728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</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">-811.143047343</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">8.076391188430e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.968943526545e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.314519338742e+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=118699385.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      111860 IEndB=      111860 NGot=  4160749568 MDV=  4044729784</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4044729784 LenY=  4044699067</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=  15225 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="174">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="174">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="174">-18.856129 -18.808397 -18.800621 -18.800326 -14.211209 -14.124806 -14.048531 -9.995056 -9.983143 -9.978836 -9.963166 -9.960957 -9.946535 -9.940485 -9.936465 -9.928060 -1.108954 -1.048064 -0.985889 -0.953730 -0.884826 -0.822345 -0.808795 -0.750672 -0.730220 -0.699105 -0.662184 -0.623251 -0.579744 -0.572630 -0.542868 -0.511162 -0.501942 -0.481136 -0.469522 -0.463556 -0.450289 -0.444756 -0.428036 -0.423056 -0.416120 -0.408592 -0.388967 -0.381259 -0.352713 -0.352419 -0.347442 -0.333006 -0.306200 -0.286641 -0.271311 -0.267487 -0.258046 -0.243843 -0.240274 -0.238910 -0.186467 -0.141738 -0.092329 -0.063346 -0.051735 -0.035344 0.012781 0.019833 0.029793 0.053268 0.066547 0.094435 0.103685 0.114918 0.128817 0.135725 0.139465 0.146855 0.154998 0.172543 0.190195 0.208448 0.213499 0.222658 0.230170 0.233578 0.249742 0.264214 0.268020 0.294704 0.296804 0.299161 0.304816 0.318668 0.320801 0.325824 0.340911 0.344902 0.352927 0.368709 0.372406 0.381419 0.391873 0.396678 0.399169 0.413438 0.429790 0.446282 0.454744 0.478724 0.492622 0.499960 0.522763 0.531447 0.541242 0.557792 0.568463 0.577395 0.581172 0.595187 0.598749 0.605795 0.636062 0.649825 0.653036 0.662241 0.676415 0.681622 0.695967 0.731037 0.734324 0.749552 0.767432 0.810277 0.819861 0.846176 0.848439 0.861917 0.879417 0.896568 0.919655 0.947721 0.956496 0.985095 1.012797 1.044925 1.054568 1.066350 1.128684 1.131383 1.187309 1.230408 1.308304 1.336276 1.377321 1.405631 1.417974 1.442522 1.546208 1.599178 1.616625 1.752532 22.228286 22.449128 22.524064 22.561056 22.590921 22.657851 22.692344 22.696760 22.749782 31.343231 31.442748 31.500420 41.403316 41.437792 41.448986 41.557103</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">PT1417.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-15T06:25:14.000+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="23">O O O O N N N C C C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.350551 -0.415543 -0.199906 -0.204722 -0.177596 0.026111 -0.079002 0.345056 0.255694 -0.558772 0.021177 -0.371142 0.438630 -0.412807 -0.263905 -0.234651 0.316539 0.282855 0.291979 0.281375 0.261653 0.369922 0.377607</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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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="174">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="174">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="174">1.13255 0.85918 0.96786 0.94512 1.29132 0.95947 1.12086 0.45196 0.27703 0.36109 1.13251 0.85927 0.96311 0.93541 0.92795 1.11724 1.33355 0.27394 0.34209 0.54839 1.13276 0.85882 0.99156 0.92978 1.23836 1.00640 1.04032 0.38035 0.25659 0.37167 1.13276 0.85883 0.99083 0.92961 1.29518 0.94737 1.04385 0.41375 0.22630 0.37480 1.15922 0.83100 0.83210 0.72216 0.96859 0.84203 1.22237 0.11773 0.07557 0.41325 1.15966 0.83047 0.89394 0.64781 1.00388 0.94115 0.96400 0.17655 0.04903 0.31448 1.16021 0.82977 0.92276 0.84402 0.72920 1.09788 0.92406 0.03529 0.28236 0.30850 1.17433 0.81383 0.76020 0.35080 0.91851 0.84928 0.82365 -0.14200 -0.10730 0.20380 1.17434 0.81379 0.75479 0.48855 0.91228 0.90958 0.78336 -0.10794 -0.14944 0.22215 1.17428 0.81403 0.74600 0.57956 0.90789 0.95734 0.77874 0.16506 0.19153 0.22913 1.17434 0.81395 0.76715 0.35771 0.90411 0.88569 0.80404 -0.07499 0.02174 0.22015 1.17436 0.81401 0.75201 0.58265 0.92372 0.94887 0.74632 0.04944 0.13003 0.21848 1.17439 0.81397 0.76840 0.36732 0.77387 0.95858 0.84053 -0.08368 -0.27227 0.22355 1.17436 0.81403 0.75194 0.57720 0.93834 0.93307 0.74896 0.12853 0.12010 0.21752 1.17427 0.81416 0.74382 0.54382 0.95850 0.88044 0.80866 0.15062 -0.05310 0.25752 1.17440 0.81412 0.76571 0.46385 0.80556 0.99356 0.79021 0.05684 0.12405 0.22386 0.50245 0.18577 0.50914 0.20433 0.50613 0.20439 0.50562 0.21831 0.50894 0.22259 0.47834 0.14539 0.48406 0.14216</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O O O N N N C C C C C C C C C H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.366441 -0.433463 -0.206633 -0.213294 -0.184034 0.019034 -0.134046 0.354899 0.198540 -0.543560 0.126102 -0.339877 0.435338 -0.404066 -0.278713 -0.212169 0.311779 0.286529 0.289474 0.276072 0.268474 0.376272 0.373781</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.00920917e+00 -6.77960693e-01 -6.27087923e-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">5.1069 -1.7232 -1.5939</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.6205</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-109.8700 -76.5690 -91.9881</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">1.1188 0.4855 6.4115</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-17.0610 16.2400 0.8210 1.1188 0.4855 6.4115</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">151.5553 -4.8835 3.6627 36.0296 13.4836 2.7474 -13.3797 -5.4545 -21.1650 0.3682</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3973.6666 -1134.6906 -93.5675 148.5964 12.2006 61.0391 74.9849 2.8268 -5.1320 -682.7508 -619.4137 -232.1508 -7.0386 2.5299 -3.2958</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">-811.1430473</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.103E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">7.966E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-12.6844042,12.0740385,0.6103657,0.8317826,0.3609572,4.7668177</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H7N3O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">2.0092092 -0.6779607 -0.6270879</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.30921127"
                        y3="-3.16828111"
                        z3="0.0402539">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000125306 -0.000059550 -0.000005256</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000078543 0.000070158 -0.000008240</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000029072 -0.000027572 0.000027609</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000005278 0.000057018 0.000038511</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000259352 0.000112714 -0.000065371</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000106473 -0.000002551 -0.000100679</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000226809 0.000115006 -0.000004416</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000034077 -0.000001704 0.000037777</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000030260 0.000057284 -0.000025261</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000124488 -0.000049686 0.000006314</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000147096 -0.000321508 0.000093237</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000162343 -0.000003590 -0.000017160</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000083881 -0.000026386 0.000017616</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000089407 0.000026832 0.000015173</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000024768 0.000060457 -0.000033217</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000048433 0.000018685 -0.000015025</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000022899 0.000033825 0.000003436</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000029580 -0.000017001 -0.000000796</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000034357 -0.000045095 -0.000003952</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000003104 0.000012801 -0.000011757</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000025249 0.000041635 0.000025167</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000056642 0.000013747 0.000039593</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000002671 -0.000065520 -0.000013303</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="4.25754553"
                        y3="1.73164455"
                        z3="0.01847597"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.20116062"
                        y3="1.33847741"
                        z3="0.05068752"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.03951842"
                        y3="-0.93803719"
                        z3="-0.01998084"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.93447222"
                        y3="-1.88084848"
                        z3="-0.14379439"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.51486955"
                        y3="0.24415962"
                        z3="0.00945378"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.79595864"
                        y3="1.84687183"
                        z3="-0.01686072"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.12461787"
                        y3="-0.73084612"
                        z3="-0.06655074"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.77571759"
                        y3="0.55004046"
                        z3="-0.03268204"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.2836672"
                        y3="-0.83514948"
                        z3="-0.04149433"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.25230536"
                        y3="0.62209958"
                        z3="-0.01505295"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.03830472"
                        y3="1.71443838"
                        z3="-0.00151228"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.03822402"
                        y3="0.3510668"
                        z3="-0.010655"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.43791437"
                        y3="1.63283965"
                        z3="0.00475309"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.98727975"
                        y3="-0.63708199"
                        z3="0.02460713"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.31934553"
                        y3="-1.83736035"
                        z3="-0.02058163"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.78857808"
                        y3="-1.80229679"
                        z3="-0.02078099"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.4647151"
                        y3="2.6847912"
                        z3="0.02233979"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.07026"
                        y3="2.52325133"
                        z3="0.0281428"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.07540961"
                        y3="-0.61719558"
                        z3="0.08379843"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.81139579"
                        y3="-2.81109902"
                        z3="0.01696071"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.04889077"
                        y3="-3.47066568"
                        z3="-0.87622811"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.54163193"
                        y3="2.68088098"
                        z3="0.01320088"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">214.11399999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H7N3O4/c13-10-8-3-4-11(14)9-5-6(12(15)16)1-2-7(8)9/h1-5,13-14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,15,16,10,13,9,11,8,7,5,6,2,1,3,4/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,15.1,16.1/rA:23OOO1O1NNN2C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s1;s3s4;s2;s5;s8;s8;s7s9;s9;s6s10;s12s13;s11;s5s15;s10;s12;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2124</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000083465</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">15-Jun-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">63</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H7N3O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#pfreq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="0.30921"
                        y3="-3.16828"
                        z3="0.04025"/>
                  <atom elementType="O"
                        id="a2"
                        x3="4.25755"
                        y3="1.73165"
                        z3="0.01848"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.20116"
                        y3="1.33848"
                        z3="0.05069"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.03952"
                        y3="-0.93804"
                        z3="-0.01998"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.93447"
                        y3="-1.88085"
                        z3="-0.14379"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.51487"
                        y3="0.24416"
                        z3="0.00945"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.79596"
                        y3="1.84687"
                        z3="-0.01686"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.12462"
                        y3="-0.73085"
                        z3="-0.06655"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.77572"
                        y3="0.55004"
                        z3="-0.03268"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.28367"
                        y3="-0.83515"
                        z3="-0.04149"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.25231"
                        y3="0.6221"
                        z3="-0.01505"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.03831"
                        y3="1.71444"
                        z3="-0.00151"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.03822"
                        y3="0.35107"
                        z3="-0.01066"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.43791"
                        y3="1.63284"
                        z3="0.00475"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.98728"
                        y3="-0.63708"
                        z3="0.02461"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.31935"
                        y3="-1.83736"
                        z3="-0.02058"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.78858"
                        y3="-1.8023"
                        z3="-0.02078"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.46472"
                        y3="2.68479"
                        z3="0.02234"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.07026"
                        y3="2.52325"
                        z3="0.02814"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.07541"
                        y3="-0.6172"
                        z3="0.0838"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.8114"
                        y3="-2.8111"
                        z3="0.01696"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.04889"
                        y3="-3.47067"
                        z3="-0.87623"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.54163"
                        y3="2.68088"
                        z3="0.0132"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
               </bondArray>
               <formula concise="C 9 H 7 N 3 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">214.11399999999992</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/C9H7N3O4/c13-10-8-3-4-11(14)9-5-6(12(15)16)1-2-7(8)9/h1-5,13-14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,15,16,10,13,9,11,8,7,5,6,2,1,3,4/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,15.1,16.1/rA:23OOO1O1NNN2C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s1;s3s4;s2;s5;s8;s8;s7s9;s9;s6s10;s12s13;s11;s5s15;s10;s12;s14;s15;s16;s1;s2;/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-24988.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=000083465-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000083465</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="23">0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">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">0.000313 0.000079 0.009999 0.001929</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">-9.715032e-07</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">1035.6420274080</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">174</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">412</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">174</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">57</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">57</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">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.309211"
                                 y3="-3.168281"
                                 z3="0.040254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.257546"
                                 y3="1.731645"
                                 z3="0.018476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.201161"
                                 y3="1.338477"
                                 z3="0.050688">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.039518"
                                 y3="-0.938037"
                                 z3="-0.019981">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.934472"
                                 y3="-1.880848"
                                 z3="-0.143794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.51487"
                                 y3="0.24416"
                                 z3="0.009454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.795959"
                                 y3="1.846872"
                                 z3="-0.016861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.124618"
                                 y3="-0.730846"
                                 z3="-0.066551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.775718"
                                 y3="0.55004"
                                 z3="-0.032682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.283667"
                                 y3="-0.835149"
                                 z3="-0.041494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.252305"
                                 y3="0.6221"
                                 z3="-0.015053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.038305"
                                 y3="1.714438"
                                 z3="-0.001512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.038224"
                                 y3="0.351067"
                                 z3="-0.010655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.437914"
                                 y3="1.63284"
                                 z3="0.004753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.98728"
                                 y3="-0.637082"
                                 z3="0.024607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.319346"
                                 y3="-1.83736"
                                 z3="-0.020582">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.788578"
                                 y3="-1.802297"
                                 z3="-0.020781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.464715"
                                 y3="2.684791"
                                 z3="0.02234">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.07026"
                                 y3="2.523251"
                                 z3="0.028143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.07541"
                                 y3="-0.617196"
                                 z3="0.083798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.811396"
                                 y3="-2.811099"
                                 z3="0.016961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.048891"
                                 y3="-3.470666"
                                 z3="-0.876228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.541632"
                                 y3="2.680881"
                                 z3="0.013201">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 7 N 3 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">214.11399999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H7N3O4/c13-10-8-3-4-11(14)9-5-6(12(15)16)1-2-7(8)9/h1-5,13-14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,15,16,10,13,9,11,8,7,5,6,2,1,3,4/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,15.1,16.1/rA:23OOO1O1NNN2C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s1;s3s4;s2;s5;s8;s8;s7s9;s9;s6s10;s12s13;s11;s5s15;s10;s12;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 6.292781 0.000000 6.376083 8.467901 0.000000 4.887644 8.716074 2.283339 0.000000 1.443021 4.911136 6.064372 5.064069 0.000000 5.125358 7.913479 1.292372 1.293720 4.933132 0.000000 5.598119 1.466548 7.015890 7.381021 4.168590 6.511217 0.000000 2.446747 4.811672 4.796687 4.169547 1.408664 3.768592 3.712568 0.000000 3.748181 3.677218 5.039634 5.039944 2.438599 4.301684 2.400708 1.437271 0.000000 2.826207 6.107133 3.639357 2.757855 2.454403 2.479066 4.882335 1.412365 2.481913 0.000000 4.259772 2.291987 6.493438 6.482368 2.831609 5.779597 1.340011 2.521937 1.478449 3.824575 0.000000 4.895248 4.295932 4.180125 4.800591 3.727281 3.774698 2.837398 2.451568 1.421066 2.837767 2.537771 0.000000 4.230704 6.445430 2.378453 2.380557 3.719690 1.480647 5.060316 2.418997 2.821054 1.406206 4.299083 2.420442 0.000000 5.109253 5.696334 2.779261 3.657645 4.242203 2.498440 4.239335 2.834361 2.464553 2.473237 3.826187 1.402000 1.415469 0.000000 3.685006 2.687839 7.455012 7.033381 2.406103 6.561613 2.491656 2.865647 2.510687 4.276048 1.458527 3.832035 5.121852 4.973458 0.000000 2.411575 4.061520 7.253139 6.422144 1.391024 6.194490 3.714935 2.458316 2.842994 3.739862 2.460380 4.263115 4.876241 5.114678 1.374353 0.000000 2.504068 7.003278 3.961076 2.411157 2.726959 2.677496 5.859559 2.193267 3.479834 1.091210 4.712374 3.928263 2.167810 3.453083 4.916158 4.108074 0.000000 5.855165 3.910763 4.856312 5.780553 4.592748 4.668398 2.477568 3.433678 2.157988 3.930762 2.729756 1.093244 3.422289 2.174145 4.171113 4.887878 5.021270 0.000000 6.168919 6.377136 2.438224 3.982563 5.334235 2.698426 4.913207 3.926271 3.463647 3.449990 4.722373 2.187213 2.172767 1.092355 5.963760 6.187564 4.334986 2.540123 0.000000 4.549086 2.356798 8.504551 8.121931 3.393244 7.639359 2.778265 3.955285 3.501996 5.364970 2.206658 4.729318 6.190555 5.955304 1.089920 2.140901 5.983457 4.893262 6.901794 0.000000 2.527657 4.767376 8.148379 7.102447 2.100965 7.025404 4.658119 3.399000 3.929848 4.547234 3.478572 5.348048 5.789548 6.148608 2.181134 1.091646 4.709444 5.975931 7.230905 2.532866 0.000000 0.999571 6.751097 6.484595 4.884921 1.961692 5.223481 6.046578 2.857958 4.172041 3.068948 4.727303 5.259091 4.439697 5.388181 4.180291 2.924856 2.625174 6.234580 6.421505 5.027603 2.977289 0.000000 7.219890 0.990849 8.845331 9.313099 5.817699 8.416938 1.934903 5.581779 4.327204 6.804379 3.079025 4.680817 6.980194 6.070703 3.664017 5.035295 7.757035 4.076929 6.613788 3.331615 5.758088 7.669246 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H7N3O4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="0.187179"
                                 y3="3.151243"
                                 z3="-0.115953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="4.293565"
                                 y3="-1.615937"
                                 z3="-0.012597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-4.173509"
                                 y3="-1.499816"
                                 z3="-0.035397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-4.086254"
                                 y3="0.781674"
                                 z3="-0.006554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.854431"
                                 y3="1.888492"
                                 z3="0.090307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-3.523292"
                                 y3="-0.383103"
                                 z3="-0.015462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="2.836574"
                                 y3="-1.778159"
                                 z3="0.027698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.082488"
                                 y3="0.711441"
                                 z3="0.035626">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.775054"
                                 y3="-0.547908"
                                 z3="0.023836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.328486"
                                 y3="0.769231"
                                 z3="0.011432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.253182"
                                 y3="-0.572029"
                                 z3="0.00463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.000522"
                                 y3="-1.738639"
                                 z3="0.015491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.043915"
                                 y3="-0.441354"
                                 z3="0.003699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.402057"
                                 y3="-1.702911"
                                 z3="0.010482">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.946558"
                                 y3="0.709544"
                                 z3="-0.059416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.239817"
                                 y3="1.887999"
                                 z3="-0.034805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.864763"
                                 y3="1.718838"
                                 z3="-0.025918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.533908"
                                 y3="-2.692324"
                                 z3="0.008345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.004997"
                                 y3="-2.613772"
                                 z3="0.004566">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="4.034675"
                                 y3="0.724118"
                                 z3="-0.120367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.69973"
                                 y3="2.876435"
                                 z3="-0.091056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.081635"
                                 y3="3.461673"
                                 z3="0.795373">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.608528"
                                 y3="-2.555136"
                                 z3="0.009423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a22" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a2 a23" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a9" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a15" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a14 a19" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a15 a20" order="S"/>
                           <bond atomRefs2="a16 a21" order="S"/>
                        </bondArray>
                        <formula concise="C 9 H 7 N 3 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">214.11399999999992</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H7N3O4/c13-10-8-3-4-11(14)9-5-6(12(15)16)1-2-7(8)9/h1-5,13-14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,15,16,10,13,9,11,8,7,5,6,2,1,3,4/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,15.1,16.1/rA:23OOO1O1NNN2C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s1;s3s4;s2;s5;s8;s8;s7s9;s9;s6s10;s12s13;s11;s5s15;s10;s12;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9511140 0.3326722 0.2467307</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= 6105 NPrTT= 32235 LenC2= 5482 LenP2D= 18819.</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= 174 RedAO= T EigKep= 3.85D-04 NBF= 174</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174</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= 167 167 168 168 168 MxSgAt= 23 MxSgA2= 23.</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">-810.768068354847</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-810.811353545138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.043285190291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-803.913516803556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">6.897836741581</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-810.641788676659</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-6.728271873102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-809.770236274040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.871552402619</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.131623743981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.361387469941</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.129994448017</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.001629295963</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.137282670941</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007288222924</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.141929195187</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004646524246</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.142910709742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000981514555</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.143057517409</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000146807667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.143069515181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011997772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.143071674947</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002159766</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.143041091584</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000030583363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.143041229228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000137644</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.143041022020</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000207208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.143041318107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000296087</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.143041396324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000078217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.143041398194</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001870</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.143041398413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000219</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.143041398629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-811.143041398622</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000007</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">-811.143041399</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">8.076391057350e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.968943455855e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.314519281313e+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=118699669.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      112144 IEndB=      112144 NGot=  4160749568 MDV=  4044729500</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  4044729500 LenY=  4044698783</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=  15225 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=    23.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     24 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=11111111111111111111111</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= 4160749160 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=118594568.</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= 15225 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 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 0 Test12= 9.26D-15 1.39D-09 XBig12= 2.34D+03 4.09D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 69 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 1 Test12= 9.26D-15 1.39D-09 XBig12= 7.59D+02 6.50D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 2 Test12= 9.26D-15 1.39D-09 XBig12= 2.45D+00 3.29D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 3 Test12= 9.26D-15 1.39D-09 XBig12= 2.85D-03 7.94D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">65 vectors produced by pass 4 Test12= 9.26D-15 1.39D-09 XBig12= 7.21D-07 8.80D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">22 vectors produced by pass 5 Test12= 9.26D-15 1.39D-09 XBig12= 7.81D-11 9.74D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 9.26D-15 1.39D-09 XBig12= 2.07D-14 1.92D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 365 with 72 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 163.56 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">267.697 -20.291 169.529 -1.181 1.652 53.446</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">723.101 -163.012 503.598 -2.909 4.107 81.042</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">PT826.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-06-15T06:27:15.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="57">-18.85613 -18.80840 -18.80063 -18.80033 -14.21121 -14.12481 -14.04853 -9.99506 -9.98314 -9.97884 -9.96317 -9.96096 -9.94653 -9.94048 -9.93646 -9.92806 -1.10896 -1.04806 -0.98589 -0.95373 -0.88482 -0.82234 -0.80880 -0.75067 -0.73022 -0.69911 -0.66218 -0.62325 -0.57974 -0.57263 -0.54287 -0.51116 -0.50194 -0.48114 -0.46952 -0.46356 -0.45029 -0.44476 -0.42804 -0.42306 -0.41612 -0.40859 -0.38897 -0.38126 -0.35271 -0.35242 -0.34744 -0.33301 -0.30620 -0.28664 -0.27131 -0.26749 -0.25805 -0.24384 -0.24028 -0.23891 -0.18647</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="117">-0.14174 -0.09233 -0.06335 -0.05174 -0.03534 0.01278 0.01983 0.02979 0.05327 0.06654 0.09443 0.10369 0.11492 0.12882 0.13572 0.13947 0.14686 0.15500 0.17254 0.19019 0.20845 0.21350 0.22266 0.23017 0.23358 0.24974 0.26422 0.26802 0.29470 0.29680 0.29917 0.30481 0.31867 0.32080 0.32582 0.34091 0.34490 0.35292 0.36870 0.37240 0.38141 0.39188 0.39667 0.39916 0.41345 0.42978 0.44628 0.45474 0.47871 0.49262 0.49996 0.52276 0.53144 0.54124 0.55778 0.56846 0.57739 0.58117 0.59518 0.59875 0.60579 0.63606 0.64983 0.65304 0.66224 0.67642 0.68162 0.69596 0.73104 0.73432 0.74955 0.76743 0.81028 0.81987 0.84618 0.84844 0.86192 0.87942 0.89657 0.91965 0.94774 0.95650 0.98510 1.01280 1.04494 1.05458 1.06636 1.12870 1.13140 1.18731 1.23041 1.30832 1.33628 1.37732 1.40563 1.41797 1.44252 1.54622 1.59918 1.61662 1.75253 22.22829 22.44913 22.52406 22.56106 22.59092 22.65785 22.69234 22.69676 22.74978 31.34323 31.44275 31.50042 41.40332 41.43779 41.44898 41.55710</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="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="23">O O O O N N N C C C C C C C C C H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="23">-0.366438 -0.433463 -0.206623 -0.213285 -0.183993 0.019024 -0.134048 0.354892 0.198516 -0.543584 0.126036 -0.339836 0.435307 -0.404015 -0.278685 -0.212197 0.311783 0.286534 0.289472 0.276069 0.268481 0.376272 0.373782</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="16">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="16">O O O O N N N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="16">0.009834 -0.059681 -0.206623 -0.213285 -0.183993 0.019024 -0.134048 0.354892 0.198516 -0.231801 0.126036 -0.053302 0.435307 -0.114544 -0.002616 0.056284</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">1.98687846e+00 7.54552486e-01 6.10723006e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.67697080e+02 -2.02914493e+01 1.69529137e+02 -1.18140083e+00 1.65174944e+00 5.34457310e+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">-4.7271 -3.2545 0.0004 0.0006 0.0008 5.3027 54.1303 69.2639 85.7178</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="63">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="63">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="63">54.1300 69.2633 85.7175 121.5034 138.8094 191.5324 208.4304 225.8055 281.8685 294.6978 303.8747 327.5919 389.1449 392.4838 444.0272 461.3547 481.9665 494.3178 511.0410 544.9212 580.4353 638.8593 645.2125 697.4395 700.1580 741.3212 743.8783 760.2983 788.3447 864.5407 879.7979 892.2008 916.9070 934.3661 1000.2173 1000.3028 1052.8098 1091.8918 1128.2549 1138.2029 1187.2220 1206.7050 1237.0788 1257.8630 1328.0148 1332.0118 1358.8419 1369.1473 1391.1470 1402.5336 1443.2701 1477.3806 1528.3676 1570.6998 1606.3393 1631.2385 3170.3912 3192.1573 3192.9115 3198.6803 3218.4955 3441.3214 3577.2819</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="63">12.1194 8.1558 5.0061 5.0042 8.8971 9.5861 7.1697 5.4144 8.4869 3.5418 7.1489 1.3359 9.4152 2.4487 1.3679 6.0831 3.5775 9.0007 6.5172 5.8155 5.7201 3.8336 6.8363 6.3145 6.5442 5.5681 3.7296 5.3871 1.7423 1.4726 6.2079 10.2234 1.4730 1.2591 2.8700 1.5449 4.2203 2.0387 2.0293 1.3709 1.8671 5.9709 1.5600 1.3563 2.4450 1.2696 3.0691 7.7096 2.1445 8.0208 6.3779 3.4345 5.6737 8.4653 7.1195 7.6408 1.0897 1.0893 1.0959 1.0919 1.0976 1.0687 1.0675</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="63">0.0209 0.0231 0.0217 0.0435 0.1010 0.2072 0.1835 0.1627 0.3973 0.1812 0.3889 0.0845 0.8400 0.2222 0.1589 0.7629 0.4896 1.2958 1.0028 1.0174 1.1354 0.9219 1.6768 1.8097 1.8902 1.8029 1.2160 1.8347 0.6380 0.6485 2.8311 4.7948 0.7296 0.6476 1.6917 0.9108 2.7561 1.4321 1.5220 1.0464 1.5505 5.1226 1.4066 1.2643 2.5406 1.3272 3.3388 8.5150 2.4452 9.2959 7.8274 4.4167 7.8086 12.3049 10.8237 11.9791 6.4532 6.5398 6.5826 6.5821 6.6988 7.4569 8.0486</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="63">0.5260 0.6260 1.0663 2.6444 1.8154 2.1512 1.2278 2.8583 12.3491 29.3595 4.7094 97.2599 19.9792 60.6123 79.6195 3.3765 3.0557 4.1445 1.1740 2.5222 6.8977 0.9039 4.0788 20.0505 15.3307 22.4284 13.8828 5.1048 57.5714 21.8026 28.9815 256.1158 47.2711 1.0480 26.4119 5.8209 13.9748 25.7918 1.6861 14.1862 39.1715 605.4274 10.2592 33.1646 35.2776 63.8095 56.1002 112.1595 57.3041 38.5480 66.6558 21.9802 77.1412 18.0760 4.1417 66.1076 0.9479 1.7868 0.9323 9.6831 1.3298 18.4640 125.0579</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="23">8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1</array>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000035765 -0.000046500 -0.000004879</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000001771 0.000021625 -0.000007845</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000020108 0.000038454 0.000031231</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000055142 -0.000002994 0.000039628</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">-0.000014459 -0.000070728 -0.000011319</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="4.257546"
                        y3="1.731645"
                        z3="0.018476"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-4.201161"
                        y3="1.338477"
                        z3="0.050688"/>
                  <atom elementType="O"
                        id="a4"
                        x3="-4.039518"
                        y3="-0.938037"
                        z3="-0.019981"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.934472"
                        y3="-1.880848"
                        z3="-0.143794"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-3.51487"
                        y3="0.24416"
                        z3="0.009454"/>
                  <atom elementType="N"
                        id="a7"
                        x3="2.795959"
                        y3="1.846872"
                        z3="-0.016861"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.124618"
                        y3="-0.730846"
                        z3="-0.066551"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.775718"
                        y3="0.55004"
                        z3="-0.032682"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.283667"
                        y3="-0.835149"
                        z3="-0.041494"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.252305"
                        y3="0.6221"
                        z3="-0.015053"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.038305"
                        y3="1.714438"
                        z3="-0.001512"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.038224"
                        y3="0.351067"
                        z3="-0.010655"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-1.437914"
                        y3="1.63284"
                        z3="0.004753"/>
                  <atom elementType="C"
                        id="a15"
                        x3="2.98728"
                        y3="-0.637082"
                        z3="0.024607"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.319346"
                        y3="-1.83736"
                        z3="-0.020582"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-1.788578"
                        y3="-1.802297"
                        z3="-0.020781"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.464715"
                        y3="2.684791"
                        z3="0.02234"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.07026"
                        y3="2.523251"
                        z3="0.028143"/>
                  <atom elementType="H"
                        id="a20"
                        x3="4.07541"
                        y3="-0.617196"
                        z3="0.083798"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.811396"
                        y3="-2.811099"
                        z3="0.016961"/>
                  <atom elementType="H"
                        id="a22"
                        x3="0.048891"
                        y3="-3.470666"
                        z3="-0.876228"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.541632"
                        y3="2.680881"
                        z3="0.013201"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a22" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a2 a23" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a9" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a15" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a14 a19" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a16 a21" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">214.11399999999992</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H7N3O4/c13-10-8-3-4-11(14)9-5-6(12(15)16)1-2-7(8)9/h1-5,13-14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,12,15,16,10,13,9,11,8,7,5,6,2,1,3,4/E:(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,15.1,16.1/rA:23OOO1O1NNN2C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s1;s3s4;s2;s5;s8;s8;s7s9;s9;s6s10;s12s13;s11;s5s15;s10;s12;s14;s15;s16;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
