<?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-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000267592</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#popt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInputnosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.68902"
                        y3="2.81113"
                        z3="0.00018"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-1.95844"
                        y3="-2.40351"
                        z3="-0.00026"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.61912"
                        y3="0.53894"
                        z3="-0.00025"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.39796"
                        y3="0.97893"
                        z3="-0.00017"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.09162"
                        y3="0.56475"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.23123"
                        y3="-0.78037"
                        z3="0.00003"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.99084"
                        y3="1.64191"
                        z3="-0.00016"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.82777"
                        y3="-1.75324"
                        z3="0.0002"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.63601"
                        y3="-1.23607"
                        z3="-0.00008"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.51832"
                        y3="0.03541"
                        z3="-0.0001"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.12861"
                        y3="-1.36207"
                        z3="0.00015"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.38953"
                        y3="1.14396"
                        z3="-0.00004"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.68631"
                        y3="-0.15611"
                        z3="0.00003"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.61323"
                        y3="1.98841"
                        z3="-0.00025"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.54165"
                        y3="-2.8128"
                        z3="0.00035"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.95538"
                        y3="-2.07605"
                        z3="0.00026"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.15298"
                        y3="1.93005"
                        z3="-0.00003"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.7164"
                        y3="-0.52947"
                        z3="0.00016"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
               </bondArray>
               <formula concise="C9H5NO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">170.10119999999995</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/C9H5NO3/c11-6-2-3-7(12)9-5(6)1-4-8(13)10-9/h1-4,10H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,13,12,11,6,9,7,10,5,4,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:18O1O1O1NC3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s4;s5;s1s5;s6;s2s6;s3s4;s8s10;s7;s9s12;s4;s8;s11;s12;s13;/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-29752.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=000267592.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000267592</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">15.9949146 15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">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="19">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">1 2 3 4 4 4 5 5 6 6 7 8 8 9 10 11 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">7 9 10 5 10 14 6 7 8 9 12 11 15 13 11 16 13 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="19">1.2076 1.2111 1.2105 1.3704 1.4647 1.0322 1.3833 1.5271 1.438 1.4768 1.4847 1.3584 1.0975 1.5065 1.4508 1.0924 1.3335 1.0958 1.0957</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">5 5 10 4 4 6 5 5 8 1 1 5 6 6 11 2 2 6 3 3 4 8 8 10 7 7 13 9 9 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="30">10 14 14 6 7 7 8 9 9 5 12 12 11 15 15 6 13 13 4 11 11 10 16 16 13 17 17 12 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="30">122.3064 119.6293 118.0643 121.0876 117.5491 121.3632 119.0765 121.469 119.4546 120.3851 124.0706 115.5442 120.6913 117.4611 121.8476 123.4125 120.3576 116.2298 115.3175 130.1622 114.5203 122.318 122.4509 115.2311 122.4555 114.5665 122.978 122.9382 114.2795 122.7823</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="44">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">10 10 14 14 5 5 14 14 4 4 7 7 4 4 6 6 5 5 9 9 5 5 8 8 1 1 5 5 6 6 15 15 2 2 6 6 3 3 4 4 7 7 17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">5 5 5 5 10 10 10 10 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="44">6 7 6 7 3 11 3 11 8 9 8 9 1 12 1 12 11 15 11 15 2 13 2 13 13 17 13 17 10 16 10 16 12 18 12 18 8 16 8 16 9 18 9 18</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="44">-0.0013 179.9993 -179.9989 0.0017 179.9968 -0.0041 -0.0056 179.9935 0.0057 -179.9913 -179.995 0.0081 -0.0252 -179.9983 179.9754 0.0023 -0.0043 179.9967 179.9927 -0.0064 179.9844 -0.0151 -0.0125 179.9879 -179.9771 0.0247 -0.0051 179.9967 -0.0015 -179.9989 179.9975 0.0001 -179.987 0.0129 0.0126 -179.9876 -179.9956 0.002 0.0055 -179.9969 -0.0026 179.9976 179.9955 -0.0043</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">103</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">108</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">18</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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= 3916 NPrTT= 20791 LenC2= 3670 LenP2D= 13351.</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= 140 RedAO= T EigKep= 3.26D-04 NBF= 140</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</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 4 out of a maximum of 103</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="48">0.00684 0.00768 0.00875 0.01119 0.01310 0.01431 0.01471 0.01544 0.01738 0.01845 0.01891 0.02009 0.02040 0.02248 0.02267 0.15107 0.16000 0.16000 0.16001 0.16129 0.19576 0.22439 0.22450 0.23744 0.24643 0.24996 0.25002 0.25010 0.25883 0.28898 0.30373 0.32542 0.33584 0.33965 0.34156 0.34181 0.34549 0.34791 0.37008 0.39206 0.42529 0.44677 0.48925 0.52855 0.57246 0.81117 0.99756 1.00529</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-4.71787799D-06.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00135910 0.00000351 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000396 0.00000246 0.00000246</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="93">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="93">2.40291 2.40855 2.38809 2.58790 2.71887 1.94899 2.64500 2.83441 2.72511 2.79467 2.79837 2.61407 2.06905 2.82892 2.77591 2.06590 2.58547 2.06951 2.07068 2.18092 2.05550 2.04676 2.10490 2.04173 2.13656 2.06248 2.08873 2.13197 2.10060 2.14519 2.03739 2.10774 2.05819 2.11726 2.13502 2.09493 2.05323 2.09649 2.21139 1.97530 2.13502 2.12640 2.02177 2.11465 2.02948 2.13905 2.13580 2.01732 2.13006 -0.00001 -3.14143 3.14147 0.00005 -3.14155 0.00002 0.00016 -3.14146 -0.00001 3.14153 3.14139 -0.00025 -0.00128 -3.14114 3.14049 0.00063 0.00003 -3.14158 -3.14151 0.00006 3.14146 -0.00011 -0.00019 3.14143 -3.14048 0.00121 -0.00067 3.14102 -0.00002 3.14157 -3.14159 0.00000 -3.14151 0.00025 0.00006 -3.14137 3.14157 -0.00002 0.00000 3.14159 0.00035 -3.14142 -3.14136 0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="93">-0.00034 -0.00048 -0.00049 0.00054 -0.00053 -0.00009 -0.00028 0.00000 0.00018 -0.00013 -0.00021 -0.00055 0.00001 -0.00019 -0.00007 -0.00005 -0.00038 -0.00004 -0.00004 -0.00042 -0.00001 0.00044 -0.00002 0.00016 -0.00014 0.00018 -0.00005 -0.00013 -0.00016 0.00002 0.00014 -0.00017 -0.00002 0.00019 -0.00009 -0.00006 0.00015 -0.00010 -0.00033 0.00043 -0.00001 0.00017 -0.00016 -0.00002 -0.00006 0.00009 -0.00007 -0.00006 0.00013 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00004 -0.00002 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00004 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="93">0.00061 0.00055 0.00031 0.00027 -0.00127 0.00007 0.00012 -0.00065 -0.00013 -0.00044 -0.00052 -0.00010 -0.00001 -0.00072 -0.00006 -0.00008 0.00005 -0.00010 -0.00009 -0.00021 -0.00027 0.00048 -0.00006 0.00024 -0.00017 0.00008 -0.00039 0.00031 -0.00027 -0.00024 0.00051 -0.00016 0.00017 -0.00001 -0.00029 -0.00027 0.00056 -0.00011 -0.00042 0.00054 -0.00018 0.00000 0.00018 -0.00032 0.00038 -0.00006 -0.00019 0.00026 -0.00007 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00012 0.00004 -0.00010 0.00005 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00010 0.00011 -0.00006 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 0.00002 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="93">-0.00063 -0.00074 -0.00060 0.00098 -0.00059 -0.00027 -0.00058 0.00046 0.00059 -0.00001 -0.00026 -0.00097 0.00002 -0.00010 -0.00012 -0.00008 -0.00062 -0.00006 -0.00005 -0.00147 -0.00046 0.00193 0.00018 0.00028 -0.00045 0.00074 0.00008 -0.00081 -0.00049 0.00022 0.00028 -0.00075 -0.00035 0.00110 -0.00020 -0.00008 0.00028 -0.00010 -0.00123 0.00133 -0.00003 0.00114 -0.00111 0.00007 -0.00067 0.00060 -0.00025 -0.00056 0.00082 0.00007 -0.00068 0.00052 -0.00023 -0.00012 -0.00012 -0.00058 -0.00058 0.00008 0.00019 0.00087 0.00098 0.00661 -0.00265 0.00584 -0.00342 -0.00016 -0.00002 -0.00028 -0.00014 0.00023 0.00132 0.00035 0.00144 -0.00591 -0.00639 0.00362 0.00313 0.00010 0.00012 -0.00004 -0.00002 -0.00005 -0.00070 -0.00111 -0.00176 0.00003 0.00001 0.00003 0.00001 -0.00145 -0.00076 -0.00093 -0.00024</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="93">-0.00003 -0.00019 -0.00029 0.00124 -0.00185 -0.00021 -0.00047 -0.00019 0.00045 -0.00045 -0.00078 -0.00107 0.00001 -0.00083 -0.00018 -0.00015 -0.00057 -0.00016 -0.00014 -0.00168 -0.00073 0.00241 0.00011 0.00051 -0.00062 0.00082 -0.00032 -0.00050 -0.00078 -0.00003 0.00079 -0.00091 -0.00018 0.00109 -0.00049 -0.00035 0.00084 -0.00022 -0.00165 0.00187 -0.00021 0.00115 -0.00094 -0.00025 -0.00029 0.00054 -0.00044 -0.00031 0.00075 0.00006 -0.00067 0.00051 -0.00022 -0.00012 -0.00012 -0.00056 -0.00057 0.00008 0.00019 0.00085 0.00096 0.00649 -0.00262 0.00574 -0.00337 -0.00016 -0.00002 -0.00027 -0.00013 0.00022 0.00131 0.00033 0.00142 -0.00581 -0.00628 0.00356 0.00308 0.00010 0.00012 -0.00004 -0.00002 -0.00004 -0.00067 -0.00111 -0.00174 0.00003 0.00001 0.00003 0.00001 -0.00142 -0.00074 -0.00091 -0.00024</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="93">2.40288 2.40836 2.38780 2.58914 2.71701 1.94879 2.64453 2.83422 2.72556 2.79422 2.79758 2.61300 2.06905 2.82810 2.77572 2.06574 2.58490 2.06935 2.07054 2.17924 2.05477 2.04918 2.10501 2.04224 2.13593 2.06330 2.08842 2.13146 2.09982 2.14516 2.03818 2.10683 2.05801 2.11835 2.13453 2.09459 2.05407 2.09627 2.20974 1.97717 2.13481 2.12755 2.02083 2.11441 2.02919 2.13959 2.13537 2.01701 2.13081 0.00005 3.14109 -3.14121 -0.00017 3.14152 -0.00010 -0.00041 3.14116 0.00007 -3.14147 -3.14094 0.00071 0.00521 3.13943 -3.13695 -0.00273 -0.00013 3.14158 3.14140 -0.00008 -3.14151 0.00120 0.00014 -3.14033 3.13689 -0.00507 0.00288 -3.13908 0.00008 -3.14149 3.14156 -0.00002 -3.14155 -0.00042 -0.00105 3.14008 -3.14159 -0.00002 0.00003 -3.14158 -0.00107 3.14102 3.14092 -0.00018</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">0.000547 0.000175 0.005892 0.001359</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">-4.844154e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="19">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="19">1 2 3 4 4 4 5 5 6 6 7 8 8 9 10 11 12 12 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="19">7 9 10 5 10 14 6 7 8 9 12 11 15 13 11 16 13 17 18</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="19">1.2716 1.2746 1.2637 1.3695 1.4388 1.0314 1.3997 1.4999 1.4421 1.4789 1.4808 1.3833 1.0949 1.497 1.4689 1.0932 1.3682 1.0951 1.0958</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="19">-DE/DX =   -0.0003|-DE/DX =   -0.0005|-DE/DX =   -0.0005|-DE/DX =    0.0005|-DE/DX =   -0.0005|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =   -0.0005|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0004|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="30">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="30">5 5 10 4 4 6 5 5 8 1 1 5 6 6 11 2 2 6 3 3 4 8 8 10 7 7 13 9 9 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="30">4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="30">10 14 14 6 7 7 8 9 9 5 12 12 11 15 15 6 13 13 4 11 11 10 16 16 13 17 17 12 18 18</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="30">124.9577 117.7714 117.2709 120.6021 116.9823 122.4156 118.1716 119.6757 122.1527 120.3557 122.9106 116.7337 120.7645 117.9256 121.3099 122.3275 120.0308 117.6417 120.1201 126.7035 113.1764 122.3278 121.8336 115.8386 121.1607 116.2805 122.5587 122.3726 115.5839 122.0435</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="30">-DE/DX =   -0.0004|-DE/DX =    0.0|-DE/DX =    0.0004|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0003|-DE/DX =    0.0004|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="43">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="43">10 10 14 14 5 5 14 14 4 4 7 7 4 4 6 6 5 5 9 9 5 5 8 8 1 1 5 5 6 6 15 15 2 2 6 6 3 3 4 4 7 7 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="43">4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="43">5 5 5 5 10 10 10 10 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 11 11 11 11 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="43">6 7 6 7 3 11 3 11 8 9 8 9 1 12 1 12 11 15 11 15 2 13 2 13 13 17 13 17 10 16 10 16 12 18 12 18 8 16 8 16 9 18 9</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="43">-0.0006 180.0095 -180.0073 0.0028 180.0022 0.0011 0.0089 180.0078 -0.0008 -180.0036 -180.0114 -0.0142 -0.0735 180.026 -180.0632 0.0362 0.0016 180.0005 180.0045 0.0033 -180.0078 -0.0064 -0.0107 -180.0093 180.0636 0.0696 -0.0386 -180.0326 -0.001 -180.0011 180.0001 0.0 -179.995 0.0143 0.0037 180.013 -180.0015 -0.0014 -0.0003 -180.0002 0.0198 180.0099 180.0134</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="43">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.689017"
                                 y3="2.811132"
                                 z3="0.000177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.958444"
                                 y3="-2.403507"
                                 z3="-0.000256">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.619122"
                                 y3="0.538938"
                                 z3="-0.000246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.397956"
                                 y3="0.978926"
                                 z3="-0.000173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.091616"
                                 y3="0.564748"
                                 z3="-0.000096">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.231226"
                                 y3="-0.780371"
                                 z3="0.000026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.990841"
                                 y3="1.64191"
                                 z3="-0.000164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.827768"
                                 y3="-1.753236"
                                 z3="0.000196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.636006"
                                 y3="-1.236072"
                                 z3="-0.000082">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.518324"
                                 y3="0.035413"
                                 z3="-0.000103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.128612"
                                 y3="-1.362074"
                                 z3="0.000149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.389531"
                                 y3="1.143962"
                                 z3="-0.000037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.686314"
                                 y3="-0.156113"
                                 z3="0.000026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.613229"
                                 y3="1.988414"
                                 z3="-0.000247">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.541646"
                                 y3="-2.812797"
                                 z3="0.000347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.955383"
                                 y3="-2.076054"
                                 z3="0.000257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.152976"
                                 y3="1.930051"
                                 z3="-0.000031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.716401"
                                 y3="-0.529469"
                                 z3="0.000158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                        </bondArray>
                        <formula concise="C9H5NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">170.10119999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H5NO3/c11-6-2-3-7(12)9-5(6)1-4-8(13)10-9/h1-4,10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,13,12,11,6,9,7,10,5,4,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:18O1O1O1NC3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s4;s5;s1s5;s6;s2s6;s3s4;s8s10;s7;s9s12;s4;s8;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2848729 0.7426353 0.4706230</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4   N  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">5   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>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6   C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <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">7   C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <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">9   C  1S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
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                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
                        <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">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  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                     </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="140">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="140">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="140">1.13247 0.85916 0.97800 0.84487 1.33659 1.11621 0.94305 0.41361 0.19476 0.33180 1.13246 0.85918 0.97708 0.84351 1.33770 1.11578 0.94302 0.40926 0.20513 0.33249 1.13243 0.85924 0.97170 0.83478 1.11881 1.26894 1.02760 0.23658 0.38471 0.36311 1.15925 0.83095 0.83538 0.76505 0.98302 1.00950 1.09748 0.06098 0.24033 0.43548 1.17438 0.81376 0.76146 0.41172 0.84811 0.95443 0.77169 0.01427 -0.04544 0.18686 1.17422 0.81388 0.74800 0.44006 0.91619 0.91104 0.83126 -0.09776 -0.21739 0.24523 1.17451 0.81377 0.79474 0.31224 0.94010 0.87550 0.70236 0.09218 0.08745 0.16099 1.17440 0.81399 0.76147 0.51102 0.93275 0.96483 0.71414 -0.02625 0.15428 0.20659 1.17448 0.81375 0.79015 0.34514 0.93814 0.88212 0.71028 0.09322 0.08001 0.16621 1.17451 0.81400 0.79669 0.20416 0.83975 0.90623 0.76956 0.07535 0.16660 0.15970 1.17433 0.81411 0.75430 0.53312 0.95802 0.90412 0.77812 0.03893 0.09830 0.23889 1.17440 0.81398 0.76037 0.54518 0.91038 0.96428 0.74480 0.07637 0.02528 0.22347 1.17447 0.81390 0.76549 0.55747 0.94667 0.93987 0.70639 0.16485 -0.01517 0.20943 0.47456 0.16462 0.50718 0.20955 0.50897 0.23380 0.50801 0.22704 0.50843 0.22517</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.8993 -0.1516 0.0003</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.9033</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-80.8517 -80.6966 -73.2239</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.7116 0.0008 -0.0036</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.5943 -2.4392 5.0335 -9.7116 0.0008 -0.0036</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-95.8807 -10.4921 0.0075 31.4988 0.4259 0.0129 0.6789 2.4144 0.0038 0.0031</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1912.8457 -1102.1818 -72.3573 -106.9883 0.0211 -33.1661 -0.0265 0.0031 0.0062 -452.5825 -307.4432 -177.4801 -0.0057 -0.0003 9.0698</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="-0.641281"
                                 y3="2.845869"
                                 z3="0.000436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.013956"
                                 y3="-2.460668"
                                 z3="-0.000043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.688439"
                                 y3="0.555426"
                                 z3="0.000055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.37952"
                                 y3="0.956316"
                                 z3="-0.000191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.072651"
                                 y3="0.547047"
                                 z3="-0.000222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.247279"
                                 y3="-0.81557"
                                 z3="-0.000074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.976238"
                                 y3="1.619216"
                                 z3="-0.000653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.834684"
                                 y3="-1.768939"
                                 z3="0.000093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.665529"
                                 y3="-1.234665"
                                 z3="-0.00003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.518618"
                                 y3="0.077399"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.151393"
                                 y3="-1.344904"
                                 z3="0.000139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.387459"
                                 y3="1.170533"
                                 z3="-0.000085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.707391"
                                 y3="-0.159705"
                                 z3="0.000001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.565391"
                                 y3="1.970791"
                                 z3="-0.00042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.579845"
                                 y3="-2.833761"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.984968"
                                 y3="-2.052219"
                                 z3="0.000282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.147077"
                                 y3="1.959396"
                                 z3="0.000154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.746401"
                                 y3="-0.507761"
                                 z3="0.000258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                        </bondArray>
                        <formula concise="C9H5NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">170.10119999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H5NO3/c11-6-2-3-7(12)9-5(6)1-4-8(13)10-9/h1-4,10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,13,12,11,6,9,7,10,5,4,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:18O1O1O1NC3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s4;s5;s1s5;s6;s2s6;s3s4;s8s10;s7;s9s12;s4;s8;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 5.481201 0.000000 4.898225 6.450901 0.000000 2.766595 4.815751 2.343463 0.000000 2.407131 3.660639 3.615798 1.369455 0.000000 3.682577 2.414020 4.167674 2.405422 1.399672 0.000000 1.271564 4.209787 4.784439 2.447250 1.499904 2.541567 0.000000 4.845094 2.931422 3.680569 2.779184 2.438132 1.442067 3.841749 0.000000 4.207118 1.274552 5.645299 3.751363 2.489131 1.478876 2.935943 2.556661 0.000000 4.201118 5.194806 1.263721 1.438763 2.490647 2.906472 3.819845 2.498920 4.385043 0.000000 5.036032 4.312199 2.444128 2.427222 2.810810 2.456384 4.309070 1.383304 3.818514 1.468946 0.000000 2.419894 3.650359 6.106954 3.773065 2.537888 2.919756 1.480831 4.361502 2.511207 5.026383 5.189278 0.000000 3.647230 2.403182 6.435686 4.236549 2.868472 2.546038 2.482227 3.890492 1.497002 5.231385 5.001248 1.368170 0.000000 2.373850 5.696451 2.551586 1.031362 2.062842 3.324091 2.565830 3.810449 4.551241 2.119805 3.367081 4.033043 4.774482 0.000000 5.809419 2.620496 4.598907 3.873521 3.418642 2.181107 4.717032 1.094892 2.756594 3.497670 2.164823 4.983900 4.237510 4.904592 0.000000 6.094338 5.015583 2.700867 3.410095 3.903560 3.460740 5.400980 2.168864 4.721813 2.180082 1.093225 6.264910 5.998713 4.266124 2.528918 0.000000 2.657977 4.562996 6.978209 4.636405 3.515875 4.013635 2.197331 5.454806 3.520939 5.970093 6.244372 1.095137 2.164235 4.712482 6.071598 7.327689 0.000000 4.570405 2.610595 7.510473 5.330909 3.962042 3.512634 3.492540 4.751516 2.204181 6.292287 5.956910 2.159490 1.095757 5.861600 4.911891 6.906278 2.538909 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2630702 0.7270873 0.4614521</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= 137 137 137 137 137 MxSgAt= 18 MxSgA2= 18.</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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= 3916 NPrTT= 20791 LenC2= 3667 LenP2D= 13307.</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= 140 RedAO= T EigKep= 3.55D-04 NBF= 140</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</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= 137 137 137 137 137 MxSgAt= 18 MxSgA2= 18.</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">-625.325754647610</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-625.304839361024</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.020915286586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-625.193373419932</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.111465941091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-623.537976327864</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.655397092068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-623.537939060653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000037267211</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.292071984624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.245867076029</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-623.493288765875</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.201216781251</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-603.659751795698</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">19.833536970177</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.902014633474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-19.242262837776</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-625.126827471785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.224812838311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.706488459566</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.420339012220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-625.435438458066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.728949998500</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-625.480402102189</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044963644123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-625.571456529801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.091054427612</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-625.591120914735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.019664384934</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-625.594413960533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003293045798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-625.594632176996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000218216463</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-625.594647714613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015537617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-625.594651238593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003523980</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-625.594652252624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001014031</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-625.594652849556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000596932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-625.594652890738</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000041182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-625.594652911860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000021122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-625.594652915446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003586</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-625.594652916176</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000731</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-625.594652916239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-625.594652916246</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-625.594652916248</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</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">-625.594652916</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">28</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.235221918117e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.909609545509e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.365729135660e+02</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=50193991.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79066 IEndB=       79066 NGot=   402653184 MDV=   353860734</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   353860734 LenY=   353840693</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=   9870 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">-1.14068893e+00 -5.96358730e-02 1.24747844e-04</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="18">8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020031544 0.084494884 0.000000540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022027619 -0.083667089 -0.000009753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.078315495 0.019106345 -0.000007614</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012510993 -0.015928638 0.000006387</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004989852 0.017414541 -0.000021222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000468561 -0.012776553 -0.000000134</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009648228 -0.085531466 0.000030977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016762644 -0.008505749 -0.000001464</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015763775 0.082853264 0.000014658</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.061779294 0.005609632 0.000005818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019523549 -0.003639021 -0.000000809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002792009 0.034193386 -0.000021679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008134809 -0.031872006 0.000001303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000098019 -0.002878026 0.000000426</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000681440 0.001405372 -0.000000831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000368503 -0.000815258 0.000000865</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001114055 -0.000154701 0.000003751</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001075401 0.000691084 -0.000001222</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.085531466</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.028485694</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">-625.612135471250</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-625.612056293041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000079178209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-625.612159853725</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000103560684</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-625.612240774771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080921046</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-625.612270497800</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000029723028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-625.612272260981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001763181</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-625.612272379344</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000118363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-625.612272402002</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000022658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-625.612272403812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-625.612272404101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-625.612272404112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-625.612272404102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</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">-625.612272404</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.227682619395e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.894128759711e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.292335718053e+02</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=50193991.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79066 IEndB=       79066 NGot=   402653184 MDV=   353860734</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   353860734 LenY=   353840693</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=   9870 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="140">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="140">O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="140">-18.810181 -18.793239 -18.757703 -14.088078 -10.041372 -10.032642 -10.027214 -10.010728 -9.968999 -9.967764 -9.963046 -9.957044 -9.946873 -1.003227 -0.982287 -0.975050 -0.911313 -0.807080 -0.774590 -0.728457 -0.673350 -0.625328 -0.618448 -0.591699 -0.528276 -0.505398 -0.491611 -0.468850 -0.451943 -0.444095 -0.429561 -0.413318 -0.398558 -0.395282 -0.389476 -0.386509 -0.366715 -0.359803 -0.328256 -0.304702 -0.295435 -0.260696 -0.242581 -0.231031 -0.229803 -0.183909 -0.112819 -0.075063 -0.046844 0.007941 0.049195 0.077792 0.087388 0.097301 0.109113 0.116846 0.123091 0.141290 0.144490 0.154140 0.174044 0.189982 0.202336 0.212950 0.218823 0.251194 0.251382 0.267991 0.272123 0.284272 0.293440 0.298738 0.308073 0.309003 0.322375 0.327359 0.340738 0.342378 0.368112 0.368604 0.381325 0.388719 0.389083 0.405974 0.418293 0.439762 0.449195 0.459464 0.466507 0.490609 0.497495 0.525303 0.547289 0.574146 0.585253 0.598989 0.625426 0.655746 0.697925 0.717577 0.723014 0.729522 0.749827 0.765102 0.771152 0.792264 0.807929 0.822305 0.875060 0.885734 0.911158 0.940201 0.959982 0.972929 0.977910 1.045889 1.071533 1.093106 1.105636 1.126055 1.168589 1.338125 1.363286 1.405714 1.623199 1.684707 1.697027 22.197802 22.409569 22.483335 22.503169 22.532046 22.574664 22.627062 22.673736 22.715199 31.452044 41.491713 41.525250 41.546900</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="140">29.117026 29.117093 29.117375 22.043578 15.954933 15.957678 15.955210 15.952616 15.953651 15.954437 15.952003 15.954562 15.954569 2.547889 2.611160 2.420129 2.215991 1.676819 1.626830 1.783706 1.893091 1.559975 1.667133 1.544463 1.569726 1.767137 1.526183 1.511892 1.335938 1.162545 1.514227 2.151149 1.403208 1.848523 1.576434 2.009260 2.091026 1.763542 1.613901 1.365359 1.647119 2.380453 2.385499 1.828583 2.400509 2.002157 1.669771 1.769011 2.045568 1.990101 1.606482 1.468365 2.202946 1.426058 1.785686 1.641474 1.617959 1.581061 1.476537 1.460564 1.855976 1.837403 1.252479 1.237411 1.809089 1.817662 1.258058 1.968229 2.313940 1.327883 2.332269 1.881068 1.332315 1.602437 2.141191 1.389024 2.126391 2.291195 1.429618 2.282637 1.899539 1.429481 1.865471 1.561609 2.776555 1.926417 2.735492 2.705398 2.299958 2.054350 1.552236 2.398625 2.907401 2.949599 2.051027 2.505368 2.445232 2.518056 2.288004 2.630478 2.456931 2.415653 2.622636 2.586787 2.400289 2.662051 2.513484 2.665980 2.671312 2.716796 2.743463 2.991582 2.750317 2.923609 2.773703 2.787330 2.933848 2.919289 2.889451 2.736949 2.658016 2.819943 2.836846 3.828566 5.137712 5.205601 5.224085 57.417261 57.410273 57.398614 57.393212 57.410331 57.396389 57.404531 57.391172 57.384650 80.073035 105.844384 105.840505 105.843105</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.227682619395D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT471.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Mar  2 10:12:19 2018</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O O O N C C C C C C C C C H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.150517 -0.155608 -0.197888 -0.417425 0.108766 0.235278 0.046150 -0.207228 0.006505 0.093441 -0.292237 -0.238522 -0.263383 0.360826 0.283267 0.257235 0.264943 0.266399</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="40">-10.03264 -10.02721 -10.01073 -9.96900 -9.96776 -9.96305 -9.95704 -9.94687 -1.00323 -0.98229 -0.97505 -0.91131 -0.80708 -0.77459 -0.72846 -0.67335 -0.62533 -0.61845 -0.59170 -0.52828 -0.50540 -0.49161 -0.46885 -0.45194 -0.44409 -0.42956 -0.41332 -0.39856 -0.39528 -0.38948 -0.38651 -0.36671 -0.35980 -0.32826 -0.30470 -0.29544 -0.26070 -0.24258 -0.23103 -0.22980</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="95">-0.18391 -0.11282 -0.07506 -0.04684 0.00794 0.04920 0.07779 0.08739 0.09730 0.10911 0.11685 0.12309 0.14129 0.14449 0.15414 0.17404 0.18998 0.20234 0.21295 0.21882 0.25119 0.25138 0.26799 0.27212 0.28427 0.29344 0.29874 0.30807 0.30900 0.32237 0.32736 0.34074 0.34238 0.36811 0.36860 0.38132 0.38872 0.38908 0.40597 0.41829 0.43976 0.44919 0.45946 0.46651 0.49061 0.49749 0.52530 0.54729 0.57415 0.58525 0.59899 0.62543 0.65575 0.69792 0.71758 0.72301 0.72952 0.74983 0.76510 0.77115 0.79226 0.80793 0.82230 0.87506 0.88573 0.91116 0.94020 0.95998 0.97293 0.97791 1.04589 1.07153 1.09311 1.10564 1.12606 1.16859 1.33812 1.36329 1.40571 1.62320 1.68471 1.69703 22.19780 22.40957 22.48333 22.50317 22.53205 22.57466 22.62706 22.67374 22.71520 31.45204 41.49171 41.52525 41.54690</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="140">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="140">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
                        <array dataType="xsd:double" dictRef="cc:eigenvalues" size="140">-18.81018 -18.79324 -18.75770 -14.08808 -10.04137 -10.03264 -10.02721 -10.01073 -9.96900 -9.96776 -9.96305 -9.95704 -9.94687 -1.00323 -0.98229 -0.97505 -0.91131 -0.80708 -0.77459 -0.72846 -0.67335 -0.62533 -0.61845 -0.59170 -0.52828 -0.50540 -0.49161 -0.46885 -0.45194 -0.44409 -0.42956 -0.41332 -0.39856 -0.39528 -0.38948 -0.38651 -0.36671 -0.35980 -0.32826 -0.30470 -0.29544 -0.26070 -0.24258 -0.23103 -0.22980 -0.18391 -0.11282 -0.07506 -0.04684 0.00794 0.04920 0.07779 0.08739 0.09730 0.10911 0.11685 0.12309 0.14129 0.14449 0.15414 0.17404 0.18998 0.20234 0.21295 0.21882 0.25119 0.25138 0.26799 0.27212 0.28427 0.29344 0.29874 0.30807 0.30900 0.32237 0.32736 0.34074 0.34238 0.36811 0.36860 0.38132 0.38872 0.38908 0.40597 0.41829 0.43976 0.44919 0.45946 0.46651 0.49061 0.49749 0.52530 0.54729 0.57415 0.58525 0.59899 0.62543 0.65575 0.69792 0.71758 0.72301 0.72952 0.74983 0.76510 0.77115 0.79226 0.80793 0.82230 0.87506 0.88573 0.91116 0.94020 0.95998 0.97293 0.97791 1.04589 1.07153 1.09311 1.10564 1.12606 1.16859 1.33812 1.36329 1.40571 1.62320 1.68471 1.69703 22.19780 22.40957 22.48333 22.50317 22.53205 22.57466 22.62706 22.67374 22.71520 31.45204 41.49171 41.52525 41.54690</array>
                        <matrix cols="140"
                                dataType="xsd:double"
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                           <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  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="140">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="140">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  H  1S|2S|15  H  1S|2S|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="140">1.13259 0.85907 0.98165 0.87560 1.33278 1.07667 0.93629 0.43289 0.22329 0.34465 1.13259 0.85908 0.98200 0.87195 1.33676 1.07881 0.92857 0.42644 0.23218 0.34253 1.13254 0.85915 0.97607 0.86045 1.06599 1.27751 1.02669 0.24642 0.40819 0.37776 1.15922 0.83099 0.83504 0.75467 0.98315 1.02175 1.09720 0.03761 0.23835 0.42874 1.17436 0.81378 0.76211 0.39904 0.84553 0.95221 0.78124 0.00879 -0.05894 0.18868 1.17426 0.81390 0.74953 0.44732 0.91398 0.90551 0.82080 -0.11272 -0.22199 0.23802 1.17456 0.81380 0.79250 0.33638 0.93540 0.86023 0.69774 0.08068 0.07014 0.17900 1.17442 0.81402 0.76114 0.52352 0.92052 0.96373 0.71534 -0.01814 0.15769 0.21106 1.17455 0.81379 0.78834 0.38112 0.92770 0.86586 0.70057 0.08286 0.06531 0.18309 1.17454 0.81409 0.79280 0.22996 0.83294 0.89657 0.76132 0.06366 0.19095 0.17123 1.17440 0.81411 0.75752 0.54663 0.94954 0.90335 0.75626 0.04211 0.08796 0.23822 1.17444 0.81401 0.76094 0.56096 0.90919 0.95418 0.73483 0.07472 0.03750 0.22509 1.17449 0.81395 0.76577 0.56746 0.94822 0.92580 0.70201 0.15647 -0.00404 0.21305 0.47411 0.15878 0.50762 0.20690 0.50808 0.23342 0.50687 0.22160 0.50708 0.22208</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="18">O O O N C C C C C C C C C H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="18">-0.195470 -0.190921 -0.230769 -0.386708 0.133189 0.271391 0.059563 -0.223306 0.016790 0.071948 -0.270103 -0.245871 -0.263186 0.367104 0.285482 0.258503 0.271523 0.270839</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">-1.29105956e+00 -1.12073438e-01 -5.10968305e-04</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.2815 -0.2849 -0.0013</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">3.2939</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-82.1191 -82.0442 -73.7435</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-10.8973 -0.0012 -0.0052</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-2.8168 -2.7419 5.5587 -10.8973 -0.0012 -0.0052</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-105.7216 -11.7051 0.0079 32.3582 0.9414 0.0063 0.6273 2.4573 -0.0057 -0.0017</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-1968.5975 -1132.7695 -73.4235 -129.3212 -0.0383 -50.3049 -0.0263 -0.0146 0.0103 -466.0543 -315.3400 -181.9557 -0.0039 -0.0020 6.2208</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">-625.6122724</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.311E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.007E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-2.0942333,-2.0385607,4.1327941,-8.1019071,-0.0008907,-0.0038767</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C9H5N1O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.2910596 -0.1120734 -0.000511</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="-0.64128134"
                        y3="2.84586922"
                        z3="0.00043593">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000004090 -0.000347320 -0.000078481</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000131132 0.000461396 0.000004977</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000416336 -0.000290769 -0.000002897</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.001463591 0.000366648 -0.000008817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000434889 -0.000368109 -0.000071476</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000030972 0.000424671 0.000001712</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000326576 0.000117311 0.000213686</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000658825 -0.000164387 0.000006737</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000108474 -0.000166494 -0.000022635</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000536326 0.000174528 0.000007984</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000387054 -0.000252634 -0.000000898</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000058324 -0.000299588 -0.000072712</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000059389 0.000267315 0.000010406</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000234047 -0.000049094 0.000008620</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000108755 0.000012977 0.000000502</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000060822 0.000138748 -0.000001399</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000091001 0.000031578 -0.000002818</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000064437 -0.000056777 0.000007507</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.01395564"
                        y3="-2.46066767"
                        z3="-0.00004283"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.68843904"
                        y3="0.55542563"
                        z3="0.0000554"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.37952034"
                        y3="0.9563162"
                        z3="-0.000191"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.07265123"
                        y3="0.54704745"
                        z3="-0.00022157"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.24727893"
                        y3="-0.81556987"
                        z3="-0.00007378"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.97623764"
                        y3="1.61921577"
                        z3="-0.00065315"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.8346839"
                        y3="-1.76893943"
                        z3="0.0000926"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.66552945"
                        y3="-1.23466512"
                        z3="-0.00002966"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.51861806"
                        y3="0.07739919"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.15139334"
                        y3="-1.3449044"
                        z3="0.00013862"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.38745855"
                        y3="1.17053303"
                        z3="-0.00008483"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.70739102"
                        y3="-0.15970476"
                        z3="0.00000113"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.56539122"
                        y3="1.97079118"
                        z3="-0.00042012"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.57984451"
                        y3="-2.83376097"
                        z3="0.00019982"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.98496807"
                        y3="-2.05221931"
                        z3="0.00028225"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.14707656"
                        y3="1.9593963"
                        z3="0.00015391"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.74640059"
                        y3="-0.50776143"
                        z3="0.00025826"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">170.10119999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C9H5NO3/c11-6-2-3-7(12)9-5(6)1-4-8(13)10-9/h1-4,10H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,13,12,11,6,9,7,10,5,4,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:18O1O1O1NC3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s4;s5;s1s5;s6;s2s6;s3s4;s8s10;s7;s9s12;s4;s8;s11;s12;s13;/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-KIMIK2027</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000267592</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">2-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">48</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C9H5NO3)]</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="-0.64128"
                        y3="2.84587"
                        z3="0.00044"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.01396"
                        y3="-2.46067"
                        z3="-0.00004"/>
                  <atom elementType="O"
                        id="a3"
                        x3="3.68844"
                        y3="0.55543"
                        z3="0.00006"/>
                  <atom elementType="N"
                        id="a4"
                        x3="1.37952"
                        y3="0.95632"
                        z3="-0.00019"/>
                  <atom elementType="C"
                        id="a5"
                        x3="0.07265"
                        y3="0.54705"
                        z3="-0.00022"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.24728"
                        y3="-0.81557"
                        z3="-0.00007"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.97624"
                        y3="1.61922"
                        z3="-0.00065"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.83468"
                        y3="-1.76894"
                        z3="0.00009"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.66553"
                        y3="-1.23467"
                        z3="-0.00003"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.51862"
                        y3="0.0774"
                        z3="0.0000"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.15139"
                        y3="-1.3449"
                        z3="0.00014"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.38746"
                        y3="1.17053"
                        z3="-0.00009"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-2.70739"
                        y3="-0.15971"
                        z3="0.0000"/>
                  <atom elementType="H"
                        id="a14"
                        x3="1.56539"
                        y3="1.97079"
                        z3="-0.00042"/>
                  <atom elementType="H"
                        id="a15"
                        x3="0.57985"
                        y3="-2.83376"
                        z3="0.0002"/>
                  <atom elementType="H"
                        id="a16"
                        x3="2.98497"
                        y3="-2.05222"
                        z3="0.00028"/>
                  <atom elementType="H"
                        id="a17"
                        x3="-3.14708"
                        y3="1.9594"
                        z3="0.00015"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.7464"
                        y3="-0.50776"
                        z3="0.00026"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a7" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a15" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a17" order="S"/>
                  <bond atomRefs2="a13 a18" order="S"/>
               </bondArray>
               <formula concise="C9H5NO3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">170.10119999999995</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/C9H5NO3/c11-6-2-3-7(12)9-5(6)1-4-8(13)10-9/h1-4,10H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,13,12,11,6,9,7,10,5,4,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:18O1O1O1NC3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s4;s5;s1s5;s6;s2s6;s3s4;s8s10;s7;s9s12;s4;s8;s11;s12;s13;/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-18101.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=000267592-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</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">000267592</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">15.9949146 15.9949146 15.9949146 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="18">0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="18">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">0.001447 0.000307 0.006004 0.001637</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO NO NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.497066e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">716.5146613107</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">140</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">332</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">140</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">45</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">45</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">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">18</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">18</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="-0.641281"
                                 y3="2.845869"
                                 z3="0.000436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.013956"
                                 y3="-2.460668"
                                 z3="-0.000043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.688439"
                                 y3="0.555426"
                                 z3="0.000055">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.37952"
                                 y3="0.956316"
                                 z3="-0.000191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.072651"
                                 y3="0.547047"
                                 z3="-0.000222">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.247279"
                                 y3="-0.81557"
                                 z3="-0.000074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.976238"
                                 y3="1.619216"
                                 z3="-0.000653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.834684"
                                 y3="-1.768939"
                                 z3="0.000093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.665529"
                                 y3="-1.234665"
                                 z3="-0.00003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.518618"
                                 y3="0.077399"
                                 z3="0.0000">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.151393"
                                 y3="-1.344904"
                                 z3="0.000139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.387459"
                                 y3="1.170533"
                                 z3="-0.000085">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.707391"
                                 y3="-0.159705"
                                 z3="0.000001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.565391"
                                 y3="1.970791"
                                 z3="-0.00042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.579845"
                                 y3="-2.833761"
                                 z3="0.0002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.984968"
                                 y3="-2.052219"
                                 z3="0.000282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.147077"
                                 y3="1.959396"
                                 z3="0.000154">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.746401"
                                 y3="-0.507761"
                                 z3="0.000258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                        </bondArray>
                        <formula concise="C9H5NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">170.10119999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H5NO3/c11-6-2-3-7(12)9-5(6)1-4-8(13)10-9/h1-4,10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,13,12,11,6,9,7,10,5,4,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:18O1O1O1NC3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s4;s5;s1s5;s6;s2s6;s3s4;s8s10;s7;s9s12;s4;s8;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="171">0.000000 5.481202 0.000000 4.898225 6.450902 0.000000 2.766595 4.815751 2.343463 0.000000 2.407131 3.660639 3.615798 1.369455 0.000000 3.682577 2.414021 4.167674 2.405422 1.399672 0.000000 1.271564 4.209788 4.784439 2.447250 1.499905 2.541567 0.000000 4.845093 2.931423 3.680569 2.779184 2.438132 1.442067 3.841749 0.000000 4.207118 1.274553 5.645299 3.751363 2.489130 1.478876 2.935943 2.556661 0.000000 4.201117 5.194806 1.263721 1.438763 2.490647 2.906472 3.819845 2.498919 4.385043 0.000000 5.036031 4.312199 2.444129 2.427221 2.810809 2.456384 4.309070 1.383303 3.818514 1.468945 0.000000 2.419894 3.650360 6.106954 3.773065 2.537888 2.919756 1.480831 4.361502 2.511207 5.026384 5.189277 0.000000 3.647230 2.403182 6.435686 4.236549 2.868472 2.546038 2.482227 3.890492 1.497002 5.231385 5.001248 1.368170 0.000000 2.373850 5.696451 2.551586 1.031362 2.062843 3.324091 2.565830 3.810448 4.551241 2.119805 3.367081 4.033043 4.774482 0.000000 5.809419 2.620497 4.598907 3.873521 3.418641 2.181107 4.717033 1.094892 2.756594 3.497670 2.164823 4.983900 4.237511 4.904592 0.000000 6.094337 5.015583 2.700867 3.410095 3.903559 3.460740 5.400980 2.168863 4.721813 2.180081 1.093225 6.264910 5.998713 4.266123 2.528918 0.000000 2.657978 4.562996 6.978210 4.636405 3.515875 4.013635 2.197331 5.454805 3.520939 5.970093 6.244372 1.095137 2.164235 4.712482 6.071598 7.327689 0.000000 4.570405 2.610596 7.510474 5.330909 3.962042 3.512635 3.492540 4.751517 2.204182 6.292287 5.956910 2.159489 1.095758 5.861600 4.911892 6.906278 2.538908 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C9H5NO3</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="-0.535083"
                                 y3="2.857775"
                                 z3="0.000461">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.140067"
                                 y3="-2.383178"
                                 z3="-0.000018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.689593"
                                 y3="0.378921"
                                 z3="0.00008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="1.400564"
                                 y3="0.881081"
                                 z3="-0.000166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.076942"
                                 y3="0.529749"
                                 z3="-0.000197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.302672"
                                 y3="-0.81746"
                                 z3="-0.000049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.923723"
                                 y3="1.64706"
                                 z3="-0.000628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.736266"
                                 y3="-1.817542"
                                 z3="0.000118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.737999"
                                 y3="-1.173705"
                                 z3="-0.000005">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.499859"
                                 y3="-0.047136"
                                 z3="0.000025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.070368"
                                 y3="-1.451892"
                                 z3="0.000164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.353331"
                                 y3="1.260946"
                                 z3="-0.00006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.731521"
                                 y3="-0.053916"
                                 z3="0.000026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="1.63092"
                                 y3="1.886389"
                                 z3="-0.000395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="0.434792"
                                 y3="-2.870111"
                                 z3="0.000225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.871993"
                                 y3="-2.195222"
                                 z3="0.000307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-3.07748"
                                 y3="2.082489"
                                 z3="0.000179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.784848"
                                 y3="-0.355888"
                                 z3="0.000283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a7" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a15" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a13" order="S"/>
                           <bond atomRefs2="a12 a17" order="S"/>
                           <bond atomRefs2="a13 a18" order="S"/>
                        </bondArray>
                        <formula concise="C9H5NO3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">170.10119999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C9H5NO3/c11-6-2-3-7(12)9-5(6)1-4-8(13)10-9/h1-4,10H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,13,12,11,6,9,7,10,5,4,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,12.1,13.1/rA:18O1O1O1NC3C3C3C3C3C3C3C3C3HHHHH/rB:;;;s4;s5;s1s5;s6;s2s6;s3s4;s8s10;s7;s9s12;s4;s8;s11;s12;s13;/rC:;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.2630703 0.7270873 0.4614521</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= 3916 NPrTT= 20791 LenC2= 3667 LenP2D= 13307.</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= 140 RedAO= T EigKep= 3.55D-04 NBF= 140</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 140 1.00D-06 EigRej= -1.00D+00 NBFU= 140</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= 137 137 137 137 137 MxSgAt= 18 MxSgA2= 18.</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">-625.337638798604</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-625.299753933968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.037884864636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-625.178037330795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.121716603173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-623.410481786367</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.767555544428</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-623.410429867284</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000051919083</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.401814856214</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.008615011071</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-622.539272751535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.137457895321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-612.438607475736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">10.100665275800</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-625.020298322675</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-12.581690846940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-623.773829031501</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.246469291175</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-625.417200383525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.643371352024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-625.468910942784</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.051710559259</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-625.558223211907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.089312269123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-625.600001372053</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041778160145</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-625.610785954161</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.010784582109</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-625.612114070915</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001328116753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-625.612248505935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000134435021</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-625.612283433211</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000034927276</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-625.612290207878</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006774667</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-625.612291332193</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001124315</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-625.612291442076</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000109883</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-625.612291502883</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000060808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-625.612291506746</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003862</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-625.612291507117</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-625.612291507221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000104</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-625.612291507238</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-625.612291507232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</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">-625.612291507</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">27</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.227681547275e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.894128621317e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.292335137711e+02</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=50194219.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       79294 IEndB=       79294 NGot=   939524096 MDV=   890731418</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   890731418 LenY=   890711377</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=   9870 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=    18.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     19 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=111111111111111111</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= 939523772 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=50120501.</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= 9870 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 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 0 Test12= 7.50D-15 1.75D-09 XBig12= 9.76D+02 1.87D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 54 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 1 Test12= 7.50D-15 1.75D-09 XBig12= 3.64D+02 3.40D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 2 Test12= 7.50D-15 1.75D-09 XBig12= 2.48D+00 1.66D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">54 vectors produced by pass 3 Test12= 7.50D-15 1.75D-09 XBig12= 2.69D-03 8.17D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">53 vectors produced by pass 4 Test12= 7.50D-15 1.75D-09 XBig12= 8.65D-07 1.14D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 7.50D-15 1.75D-09 XBig12= 1.12D-10 1.94D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.50D-15 1.75D-09 XBig12= 1.61D-14 1.11D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.49D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 285 with 57 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 116.22 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">161.153 11.567 144.881 0.001 -0.001 42.640</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">377.049 131.219 513.479 0.012 0.019 63.048</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">PT683.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Fri Mar  2 10:18:24 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="45">-18.81018 -18.79324 -18.75770 -14.08808 -10.04137 -10.03264 -10.02722 -10.01073 -9.96900 -9.96777 -9.96305 -9.95705 -9.94687 -1.00323 -0.98229 -0.97505 -0.91131 -0.80708 -0.77459 -0.72846 -0.67335 -0.62533 -0.61845 -0.59170 -0.52828 -0.50540 -0.49161 -0.46885 -0.45194 -0.44410 -0.42956 -0.41332 -0.39856 -0.39528 -0.38948 -0.38651 -0.36672 -0.35980 -0.32826 -0.30470 -0.29544 -0.26070 -0.24258 -0.23103 -0.22980</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="95">-0.18391 -0.11282 -0.07506 -0.04684 0.00794 0.04918 0.07779 0.08739 0.09729 0.10911 0.11684 0.12309 0.14129 0.14449 0.15413 0.17404 0.18998 0.20229 0.21293 0.21881 0.25119 0.25136 0.26799 0.27212 0.28427 0.29342 0.29873 0.30807 0.30901 0.32236 0.32736 0.34073 0.34235 0.36811 0.36860 0.38132 0.38872 0.38907 0.40597 0.41829 0.43977 0.44919 0.45946 0.46650 0.49061 0.49750 0.52531 0.54729 0.57414 0.58525 0.59899 0.62543 0.65574 0.69792 0.71758 0.72302 0.72953 0.74983 0.76510 0.77116 0.79227 0.80792 0.82231 0.87507 0.88573 0.91117 0.94020 0.96000 0.97292 0.97792 1.04589 1.07153 1.09309 1.10564 1.12606 1.16859 1.33812 1.36329 1.40572 1.62320 1.68470 1.69702 22.19780 22.40957 22.48333 22.50317 22.53204 22.57466 22.62706 22.67373 22.71520 31.45204 41.49171 41.52525 41.54690</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="18">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="18">O O O N C C C C C C C C C H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="18">-0.195474 -0.190916 -0.230771 -0.386743 0.133200 0.271314 0.059624 -0.223277 0.016802 0.071984 -0.270110 -0.245898 -0.263215 0.367103 0.285491 0.258508 0.271528 0.270850</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="13">1 2 3 4 5 6 7 8 9 10 11 12 13</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="13">O O O N C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="13">-0.195474 -0.190916 -0.230771 -0.019639 0.133200 0.271314 0.059624 0.062214 0.016802 0.071984 -0.011602 0.025630 0.007634</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">-1.29475515e+00 -5.51281744e-02 -5.10857441e-04</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">1.61153122e+02 1.15674153e+01 1.44881001e+02 1.45291454e-03 -5.89689903e-04 4.26398802e+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">0.0008 0.0009 0.0011 7.5415 16.2938 18.2744 90.9595 104.7876 149.1154</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="48">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="48">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="48">90.9589 104.7856 149.1148 205.8380 237.1009 286.7691 329.9274 398.0627 401.4295 444.7808 461.2282 516.3092 544.2982 580.4568 615.1127 680.1822 690.8711 704.3276 748.6012 799.8543 843.3308 847.2783 861.2466 863.0594 995.3049 1004.4259 1035.4920 1042.5080 1099.6683 1155.8158 1225.9562 1248.8286 1286.9746 1316.0646 1352.3097 1407.9044 1453.9174 1525.2721 1542.1788 1565.6055 1588.2389 1625.1521 1661.1713 3149.3907 3156.9284 3173.5959 3187.6051 3438.7009</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="48">7.2462 8.1839 6.1875 10.5874 6.1632 4.4603 12.6112 9.3188 3.6596 11.5558 6.5622 8.0429 3.7821 4.6335 2.7222 6.7166 6.8847 3.4181 7.2425 4.4065 1.7620 1.3254 1.8620 4.6698 1.2971 1.3089 2.7469 3.4470 1.9668 1.4208 2.0697 2.6662 1.8039 2.6724 1.9379 2.9821 3.7269 10.6066 8.6500 9.0230 6.8908 6.7930 7.3717 1.0873 1.0899 1.1005 1.0968 1.0765</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="48">0.0353 0.0529 0.0811 0.2643 0.2041 0.2161 0.8088 0.8700 0.3475 1.3469 0.8225 1.2632 0.6602 0.9198 0.6069 1.8308 1.9361 0.9991 2.3913 1.6610 0.7384 0.5606 0.8138 2.0494 0.7571 0.7780 1.7353 2.2073 1.4013 1.1183 1.8328 2.4499 1.7604 2.7272 2.0880 3.4828 4.6417 14.5386 12.1209 13.0307 10.2412 10.5705 11.9853 6.3538 6.3998 6.5304 6.5659 7.5001</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="48">0.2714 15.4266 1.1097 1.0479 3.0399 0.3506 8.4459 16.1084 2.3007 0.4723 6.7287 9.3012 9.6611 1.9055 2.1971 0.6127 0.3169 8.0893 13.4392 0.0289 164.1213 21.4061 1.2621 4.5019 0.0008 0.6947 37.0760 23.1144 21.9439 48.6138 20.2514 35.1336 13.8320 144.4016 0.0072 74.6192 96.0333 78.7305 56.2785 248.3692 5.5506 117.8607 393.1459 0.4631 2.0930 5.5395 1.6363 80.9454</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="18">8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="2592">0.00 0.00 -0.27 0.00 0.00 0.05 0.00 0.00 0.39 0.00 0.00 -0.05 0.00 0.00 -0.08 0.00 0.00 -0.13 0.00 0.00 -0.07 0.00 0.00 -0.26 0.00 0.00 0.05 0.00 0.00 0.07 0.00 0.00 -0.20 0.00 0.00 0.19 0.00 0.00 0.26 0.00 0.00 -0.02 0.00 0.00 -0.38 0.00 0.00 -0.27 0.00 0.00 0.30 0.00 0.00 0.45 0.00 0.00 0.26 0.00 0.00 0.47 0.00 0.00 0.15 0.00 0.00 -0.01 0.00 0.00 -0.05 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 -0.20 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 -0.21 0.00 0.00 -0.27 0.00 0.00 -0.25 0.00 0.00 0.11 0.00 0.00 -0.26 0.00 0.00 -0.29 0.00 0.00 -0.41 0.00 0.00 -0.36 0.00 0.00 0.24 0.00 0.00 -0.01 0.00 0.00 0.14 0.00 0.00 -0.41 0.00 0.00 -0.30 0.00 0.00 -0.13 0.00 0.00 -0.02 0.00 0.00 0.11 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 0.00 0.20 0.00 0.00 0.08 0.00 0.00 0.05 0.00 0.00 -0.45 0.00 0.00 0.30 0.00 0.00 0.48 0.00 0.00 0.22 0.00 0.00 0.14 0.38 -0.19 0.00 -0.34 0.03 0.00 -0.12 0.40 0.00 -0.13 -0.06 0.00 -0.06 -0.20 0.00 -0.02 -0.21 0.00 0.09 -0.10 0.00 0.13 -0.09 0.00 -0.08 -0.06 0.00 -0.03 0.14 0.00 0.10 0.08 0.00 0.07 0.08 0.00 0.04 0.09 0.00 -0.31 -0.01 0.00 0.30 -0.14 0.00 0.17 0.16 0.00 0.11 0.11 0.00 0.02 0.14 0.00 0.00 0.00 0.05 0.00 0.00 -0.17 0.00 0.00 0.16 0.00 0.00 -0.22 0.00 0.00 0.12 0.00 0.00 0.38 0.00 0.00 0.01 0.00 0.00 0.14 0.00 0.00 0.18 0.00 0.00 -0.12 0.00 0.00 -0.28 0.00 0.00 -0.17 0.00 0.00 0.03 0.00 0.00 -0.30 0.00 0.00 0.17 0.00 0.00 -0.52 0.00 0.00 -0.40 0.00 0.00 -0.08 0.00 0.00 -0.13 0.00 0.00 0.08 0.00 0.00 0.05 0.00 0.00 -0.11 0.00 0.00 0.07 0.00 0.00 0.08 0.00 0.00 0.18 0.00 0.00 0.06 0.00 0.00 -0.11 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 0.30 0.00 0.00 -0.33 0.00 0.00 -0.13 0.00 0.00 0.10 0.00 0.00 -0.08 0.00 0.00 0.48 0.00 0.00 -0.66 0.41 -0.02 0.00 0.53 -0.16 0.00 -0.32 0.03 0.00 -0.17 0.03 0.00 -0.10 0.04 0.00 -0.05 0.07 0.00 0.06 0.08 0.00 -0.20 -0.02 0.00 0.10 -0.01 0.00 -0.30 -0.01 0.00 -0.23 -0.03 0.00 0.05 0.05 0.00 0.07 0.00 0.00 -0.13 0.02 0.00 -0.32 0.02 0.00 -0.19 0.01 0.00 -0.02 -0.02 0.00 0.06 0.05 0.00 -0.22 0.26 0.00 0.00 0.07 0.00 -0.24 0.25 0.00 -0.05 -0.24 0.00 -0.04 0.00 0.00 0.11 -0.08 0.00 -0.02 0.19 0.00 0.08 -0.17 0.00 0.16 0.01 0.00 -0.05 -0.24 0.00 0.13 -0.31 0.00 0.05 0.11 0.00 0.21 0.07 0.00 0.23 -0.31 -0.01 -0.06 -0.13 -0.01 0.12 -0.32 0.00 -0.05 0.02 0.00 0.23 0.00 0.00 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 0.18 0.00 0.00 -0.19 0.00 0.00 -0.07 0.00 0.00 -0.13 0.00 0.00 0.28 0.00 0.00 -0.09 0.00 0.00 -0.11 0.00 0.00 -0.21 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.40 0.00 0.00 0.67 0.00 0.00 -0.26 0.00 0.00 0.26 0.00 0.00 0.15 0.05 0.36 0.00 -0.24 -0.39 0.00 0.05 -0.01 0.00 0.01 0.02 0.00 -0.02 0.09 0.00 -0.16 0.02 0.00 0.18 0.28 0.00 -0.09 0.14 0.00 -0.13 -0.38 0.00 0.02 0.04 0.00 -0.08 0.10 0.00 0.28 -0.11 0.00 0.17 -0.13 0.00 0.02 0.02 0.00 -0.05 0.12 0.00 -0.15 0.03 0.00 0.11 -0.26 0.00 0.08 0.20 0.00 0.00 -0.05 0.00 0.13 -0.06 0.00 0.08 0.31 0.00 0.13 -0.20 0.00 0.08 0.01 0.00 -0.15 0.11 0.00 0.08 -0.07 0.00 -0.15 0.14 0.00 -0.20 0.04 0.00 0.21 -0.12 0.00 -0.03 -0.10 0.00 0.02 -0.05 0.00 -0.25 0.02 0.00 0.26 -0.23 0.00 -0.23 0.15 0.00 -0.27 -0.36 0.00 0.17 0.08 0.00 -0.29 0.18 0.00 0.21 0.10 0.00 0.08 -0.14 0.00 0.18 -0.08 0.00 -0.11 -0.15 0.00 -0.21 0.00 0.00 -0.04 -0.05 0.00 -0.23 0.22 0.00 0.17 0.08 0.00 -0.05 -0.08 0.00 0.15 -0.06 0.00 0.22 -0.02 0.00 -0.34 0.19 0.00 -0.13 0.06 0.00 -0.13 -0.14 0.00 0.24 0.06 0.00 0.16 -0.08 0.00 -0.51 0.05 0.00 -0.11 -0.03 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.00 -0.04 0.00 0.00 0.22 0.00 0.00 -0.26 0.00 0.00 0.22 0.00 0.00 0.06 0.00 0.00 -0.02 0.00 0.00 -0.23 0.00 0.00 -0.01 0.00 0.00 -0.09 0.00 0.00 0.09 0.00 0.00 0.24 0.00 0.00 0.52 0.00 0.00 0.49 0.00 0.00 -0.43 0.00 0.00 -0.03 0.17 -0.05 0.00 -0.16 0.11 0.00 -0.04 0.05 0.00 0.05 0.01 0.00 0.01 0.15 0.00 0.05 0.16 0.00 -0.09 0.04 0.00 -0.05 0.13 0.00 0.13 0.01 0.00 0.02 -0.09 0.00 -0.01 -0.09 0.00 -0.14 -0.18 0.00 0.08 -0.23 0.00 0.23 -0.03 0.00 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         </module>
      </module>
   </module>
</module>
