<?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-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000278314</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-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">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.2127"
                        y3="-0.05037"
                        z3="0.2525"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.01323"
                        y3="2.16548"
                        z3="-0.04929"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.17216"
                        y3="-1.40591"
                        z3="0.25203"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.36468"
                        y3="-1.26047"
                        z3="0.33129"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.94902"
                        y3="-0.71783"
                        z3="0.20873"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.02487"
                        y3="0.71787"
                        z3="0.03658"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.36789"
                        y3="0.7455"
                        z3="-0.06371"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.11728"
                        y3="1.45124"
                        z3="-0.10081"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.3609"
                        y3="-0.67107"
                        z3="0.11436"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.45202"
                        y3="1.11221"
                        z3="0.05557"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.77007"
                        y3="-2.17766"
                        z3="-0.79929"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.62028"
                        y3="1.41593"
                        z3="-0.19733"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.59653"
                        y3="-1.38819"
                        z3="0.15676"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.79606"
                        y3="0.70559"
                        z3="-0.15412"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.78258"
                        y3="-0.70761"
                        z3="0.02463"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.57721"
                        y3="-1.67843"
                        z3="1.33988"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.09996"
                        y3="2.53517"
                        z3="-0.23337"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.82968"
                        y3="-2.45998"
                        z3="-0.71699"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.64786"
                        y3="-1.7008"
                        z3="-1.78183"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.16763"
                        y3="-3.09749"
                        z3="-0.79863"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.6246"
                        y3="2.49792"
                        z3="-0.33357"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.5640"
                        y3="-2.47112"
                        z3="0.29488"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.75639"
                        y3="1.21127"
                        z3="-0.25552"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.73426"
                        y3="-1.24076"
                        z3="0.05482"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
               </bondArray>
               <formula concise="C12H9NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.13389999999993</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/C12H9NO2/c1-7-11-9(12(14)15-7)6-8-4-2-3-5-10(8)13-11/h2-7H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,15,12,13,8,4,7,6,9,5,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:24OO1N2CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHH/rB:;;s1;s3s4;s5;;s6s7;s3s7;s1s2s6;s4;s7;s9;s12;s13s14;s4;s8;s11;s11;s11;s12;s13;s14;s15;/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-3552.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=000278314.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">000278314</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 2 3 3 4 4 4 5 6 6 7 7 7 8 9 11 11 11 12 12 13 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">4 10 10 5 9 5 11 16 6 8 10 8 9 12 17 13 18 19 20 14 21 15 22 15 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.4798 1.4032 1.1981 1.3162 1.4043 1.5211 1.5112 1.1122 1.448 1.3643 1.4808 1.4365 1.4277 1.4268 1.0922 1.4293 1.0997 1.099 1.0996 1.3744 1.0905 1.3738 1.0922 1.4245 1.0901 1.0913</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="44">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">4 5 1 1 1 5 5 11 3 3 4 5 5 8 8 8 9 6 6 7 3 3 7 1 1 2 4 4 4 18 18 19 7 7 14 9 9 15 12 12 15 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">10 9 5 11 16 11 16 16 4 6 6 8 10 10 9 12 12 7 17 17 7 13 13 2 6 6 18 19 20 19 20 20 14 21 21 15 22 22 15 23 23 14 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">111.9839 116.3783 103.7295 107.623 104.2459 113.9477 112.6417 113.5205 127.1327 124.5329 108.334 120.0741 108.2413 131.6838 119.1054 122.0668 118.8277 117.5269 122.172 120.3011 122.3816 117.7977 119.8207 119.1262 107.6757 133.1952 110.9959 112.0669 111.1181 106.5873 108.2476 107.6141 120.339 118.7749 120.8861 119.6661 118.3913 121.9426 120.57 120.7307 118.6993 120.7765 120.5446 118.679</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>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="64">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="64">10 10 10 4 4 9 9 5 5 1 1 11 11 16 16 1 1 1 5 5 5 16 16 16 3 3 4 4 5 5 10 10 5 5 8 8 9 9 12 12 8 8 12 12 8 8 9 9 3 3 7 7 7 7 21 21 9 9 22 22 12 12 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="64">1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="64">4 4 4 10 10 5 5 9 9 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 6 6 6 6 8 8 8 8 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="64">5 11 16 2 6 4 6 7 13 3 6 3 6 3 6 18 19 20 18 19 20 18 19 20 8 10 8 10 7 17 7 17 1 2 1 2 6 17 6 17 3 13 3 13 14 21 14 21 15 22 15 22 15 23 15 23 14 24 14 24 13 24 13 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="64">1.957 -119.1092 120.0493 178.7715 -1.7646 -179.986 -0.2341 -0.0109 -179.9933 178.3973 -1.3874 -64.8895 115.3258 66.2874 -113.4973 -59.8625 59.1846 179.6224 -174.2915 -55.2445 65.1934 54.963 174.0101 -65.5521 0.3259 -179.3757 -179.8825 0.416 -0.1464 179.9435 179.474 -0.4361 0.7979 -179.8445 -178.8562 0.5014 -0.0782 179.8337 -179.9811 -0.0692 0.1673 -179.8507 -179.9267 0.0553 179.8787 -0.1126 -0.0244 179.9843 179.9349 -0.0728 -0.0479 179.9444 -0.0143 -180.0 179.9768 -0.0089 0.009 -179.9972 -179.983 0.0108 0.0225 -179.9714 -179.9916 0.0145</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="64">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">144</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">144</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">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 5886 NPrTT= 30723 LenC2= 5441 LenP2D= 18906.</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= 168 RedAO= T EigKep= 5.78D-04 NBF= 168</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168</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 5 out of a maximum of 144</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="66">0.00617 0.00738 0.01231 0.01354 0.01676 0.01698 0.01711 0.01765 0.01945 0.01952 0.02085 0.02097 0.02111 0.02163 0.02235 0.02282 0.04409 0.04812 0.05670 0.05789 0.05948 0.08564 0.13885 0.15542 0.15955 0.16000 0.16000 0.16000 0.16000 0.16009 0.16132 0.21166 0.21991 0.22053 0.23644 0.24258 0.24721 0.24918 0.25041 0.26560 0.28230 0.29816 0.31391 0.32357 0.33692 0.33743 0.33793 0.34019 0.34551 0.34562 0.34660 0.34736 0.34800 0.35689 0.38084 0.39094 0.39222 0.40779 0.42199 0.42745 0.43601 0.48301 0.48652 0.50330 0.58344 0.98778</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.77042674D-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">0.00126507 0.00000158 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000727 0.00000717 0.00000717</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="134">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="134">2.84755 2.70290 2.35033 2.52645 2.64084 2.87296 2.89667 2.08919 2.69870 2.63076 2.80440 2.70774 2.75801 2.70795 2.07065 2.69991 2.08313 2.08468 2.08656 2.63875 2.07192 2.64200 2.06742 2.70555 2.06946 2.06994 1.93456 2.01737 1.80732 1.91620 1.85296 2.00278 1.93995 1.93451 2.18797 2.19029 1.90491 2.09607 1.90856 2.27855 2.06961 2.13646 2.07712 2.04844 2.11877 2.11598 2.14459 2.06044 2.07815 2.13633 1.86942 2.27744 1.92438 1.93327 1.90304 1.89914 1.90559 1.89805 2.10385 2.07602 2.10331 2.10216 2.05304 2.12799 2.09982 2.09688 2.08649 2.10526 2.09311 2.08481 0.00316 -2.14334 2.04781 -3.14083 -0.00074 3.13621 0.00197 0.00031 3.14133 -3.13975 -0.00450 -1.05155 2.08370 1.16074 -1.98719 -1.05845 1.04474 3.13282 -3.08497 -0.98178 1.10630 0.98314 3.08633 -1.10878 -0.00388 3.13952 -3.13912 0.00428 0.00318 -3.13946 -3.14067 -0.00012 -0.00223 3.13770 3.14143 -0.00183 -0.00109 3.14155 3.14103 0.00049 -0.00071 3.14146 3.14037 -0.00064 -3.14133 0.00016 0.00080 -3.14090 -3.14082 0.00052 0.00022 3.14156 -0.00053 3.14105 3.14117 -0.00043 0.00005 3.14151 -3.14128 0.00018 0.00010 -3.14136 -3.14149 0.00024</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="134">0.00022 -0.00051 -0.00160 -0.00008 -0.00001 -0.00006 -0.00044 0.00000 0.00033 -0.00023 0.00026 0.00009 -0.00023 0.00015 -0.00001 0.00017 0.00004 0.00000 -0.00003 -0.00026 0.00000 -0.00025 0.00000 0.00017 -0.00002 -0.00001 0.00018 0.00016 -0.00002 -0.00007 -0.00005 0.00009 -0.00001 0.00004 0.00030 -0.00019 -0.00011 -0.00004 -0.00002 0.00005 -0.00005 0.00007 -0.00002 0.00012 -0.00010 -0.00002 -0.00001 0.00002 -0.00001 -0.00018 -0.00003 0.00021 0.00007 0.00003 0.00022 -0.00009 -0.00012 -0.00011 0.00005 -0.00006 0.00000 0.00001 0.00001 -0.00002 -0.00004 0.00004 0.00000 0.00001 0.00002 -0.00003 0.00000 -0.00006 -0.00004 -0.00010 0.00003 -0.00005 0.00001 -0.00001 0.00000 0.00001 -0.00004 -0.00004 -0.00008 0.00008 0.00004 0.00005 0.00000 0.00001 0.00006 0.00001 0.00003 -0.00003 -0.00008 -0.00007 0.00001 0.00002 0.00005 0.00006 -0.00001 0.00001 -0.00002 0.00000 -0.00006 0.00008 -0.00005 0.00010 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="134">-0.00065 0.00012 -0.00032 -0.00069 0.00042 0.00052 -0.00023 -0.00026 0.00057 -0.00028 0.00085 0.00050 -0.00080 0.00016 0.00011 -0.00004 0.00023 0.00028 -0.00005 0.00017 0.00010 0.00021 0.00001 0.00039 0.00006 0.00007 -0.00001 0.00028 0.00056 -0.00021 0.00031 -0.00059 0.00004 0.00000 0.00049 0.00001 -0.00051 -0.00035 -0.00005 0.00040 0.00000 -0.00018 0.00019 0.00023 0.00055 -0.00078 -0.00017 -0.00022 0.00038 -0.00001 -0.00004 -0.00009 0.00027 -0.00011 0.00038 -0.00027 -0.00020 -0.00008 -0.00028 -0.00005 0.00033 -0.00031 -0.00009 0.00040 0.00002 0.00029 -0.00031 -0.00001 0.00032 -0.00031 0.00089 0.00138 0.00132 -0.00174 -0.00021 -0.00064 0.00016 -0.00027 -0.00016 -0.00057 -0.00126 -0.00078 -0.00147 -0.00124 -0.00193 0.00023 0.00000 0.00008 0.00004 -0.00019 -0.00011 0.00048 0.00025 0.00032 0.00001 0.00051 0.00069 0.00120 -0.00007 0.00005 -0.00070 -0.00058 -0.00063 0.00107 -0.00005 0.00165 -0.00004 -0.00016 0.00006 -0.00006 0.00022 0.00010 0.00012 0.00000 -0.00009 -0.00009 0.00001 0.00000 -0.00013 -0.00009 -0.00002 0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00003 -0.00002 -0.00001 -0.00001 -0.00002 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="134">0.00074 -0.00136 -0.00154 0.00019 -0.00022 -0.00054 -0.00119 0.00031 0.00076 -0.00048 -0.00011 -0.00014 -0.00026 0.00015 -0.00017 0.00042 -0.00012 -0.00029 -0.00005 -0.00081 -0.00016 -0.00084 -0.00005 -0.00002 -0.00015 -0.00012 0.00090 0.00049 -0.00072 -0.00055 -0.00149 0.00103 0.00043 0.00094 0.00064 -0.00079 0.00015 0.00014 0.00000 -0.00014 -0.00013 0.00037 -0.00024 0.00029 -0.00077 0.00048 0.00000 0.00023 -0.00024 -0.00075 -0.00033 0.00108 0.00017 0.00028 0.00136 -0.00084 -0.00040 -0.00059 0.00039 -0.00023 -0.00016 0.00020 0.00021 -0.00041 -0.00016 0.00005 0.00011 0.00006 -0.00006 0.00000 -0.00028 -0.00079 -0.00075 -0.00056 0.00054 -0.00064 0.00038 -0.00025 -0.00007 0.00078 -0.00010 0.00018 -0.00070 0.00270 0.00181 0.00028 -0.00048 -0.00018 0.00093 0.00017 0.00047 -0.00131 -0.00207 -0.00178 -0.00031 -0.00044 0.00057 0.00044 0.00007 0.00034 0.00023 0.00050 -0.00061 0.00062 -0.00076 0.00047 0.00005 -0.00022 0.00006 -0.00021 0.00004 -0.00014 0.00003 -0.00014 0.00007 0.00003 0.00008 0.00003 -0.00008 -0.00005 0.00009 0.00012 0.00004 -0.00001 0.00008 0.00004 0.00002 0.00001 0.00000 -0.00002 -0.00009 -0.00008 -0.00005 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="134">0.00009 -0.00124 -0.00185 -0.00050 0.00020 -0.00001 -0.00142 0.00005 0.00133 -0.00075 0.00072 0.00036 -0.00106 0.00031 -0.00006 0.00039 0.00011 -0.00002 -0.00010 -0.00064 -0.00006 -0.00063 -0.00004 0.00037 -0.00009 -0.00005 0.00089 0.00078 -0.00016 -0.00076 -0.00118 0.00043 0.00047 0.00094 0.00112 -0.00078 -0.00035 -0.00021 -0.00006 0.00027 -0.00014 0.00019 -0.00005 0.00051 -0.00021 -0.00030 -0.00016 0.00001 0.00015 -0.00071 -0.00033 0.00104 0.00045 0.00016 0.00174 -0.00111 -0.00060 -0.00068 0.00011 -0.00028 0.00017 -0.00011 0.00012 -0.00001 -0.00014 0.00034 -0.00020 0.00005 0.00026 -0.00031 0.00061 0.00059 0.00057 -0.00230 0.00034 -0.00128 0.00055 -0.00052 -0.00023 0.00021 -0.00137 -0.00060 -0.00217 0.00145 -0.00012 0.00052 -0.00047 -0.00010 0.00097 -0.00001 0.00035 -0.00083 -0.00182 -0.00145 -0.00030 0.00007 0.00127 0.00164 -0.00001 0.00039 -0.00047 -0.00007 -0.00123 0.00169 -0.00081 0.00211 0.00002 -0.00038 0.00012 -0.00027 0.00025 -0.00004 0.00015 -0.00014 -0.00002 -0.00007 0.00009 0.00004 -0.00021 -0.00014 0.00007 0.00014 0.00003 -0.00003 0.00008 0.00002 0.00005 0.00004 -0.00002 -0.00003 -0.00010 -0.00009 -0.00004 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="134">2.84764 2.70166 2.34847 2.52595 2.64104 2.87295 2.89525 2.08924 2.70002 2.63001 2.80513 2.70810 2.75696 2.70826 2.07059 2.70030 2.08324 2.08466 2.08646 2.63811 2.07186 2.64137 2.06738 2.70591 2.06938 2.06989 1.93545 2.01815 1.80716 1.91544 1.85178 2.00321 1.94042 1.93545 2.18909 2.18950 1.90456 2.09586 1.90850 2.27882 2.06947 2.13665 2.07707 2.04895 2.11856 2.11568 2.14443 2.06046 2.07830 2.13561 1.86909 2.27848 1.92483 1.93343 1.90478 1.89803 1.90499 1.89737 2.10397 2.07574 2.10348 2.10204 2.05316 2.12798 2.09968 2.09722 2.08629 2.10531 2.09337 2.08451 0.00377 -2.14275 2.04838 3.14006 -0.00040 3.13493 0.00252 -0.00021 3.14110 -3.13954 -0.00586 -1.05215 2.08153 1.16220 -1.98731 -1.05793 1.04427 3.13272 -3.08399 -0.98179 1.10665 0.98231 3.08451 -1.11023 -0.00418 3.13960 -3.13786 0.00592 0.00317 -3.13907 -3.14114 -0.00020 -0.00346 3.13939 3.14062 0.00029 -0.00107 3.14117 3.14116 0.00021 -0.00045 3.14143 3.14053 -0.00078 -3.14134 0.00009 0.00089 -3.14087 -3.14102 0.00038 0.00030 -3.14148 -0.00050 3.14102 3.14125 -0.00040 0.00010 3.14155 -3.14130 0.00015 0.00000 -3.14145 -3.14153 0.00021</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">0.001598 0.000174 0.005000 0.001265</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">-4.919791e-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="26">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="26">1 1 2 3 3 4 4 4 5 6 6 7 7 7 8 9 11 11 11 12 12 13 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="26">4 10 10 5 9 5 11 16 6 8 10 8 9 12 17 13 18 19 20 14 21 15 22 15 23 24</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="26">1.5069 1.4303 1.2437 1.3369 1.3975 1.5203 1.5328 1.1056 1.4281 1.3921 1.484 1.4329 1.4595 1.433 1.0957 1.4287 1.1023 1.1032 1.1042 1.3964 1.0964 1.3981 1.094 1.4317 1.0951 1.0954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="26">-DE/DX =    0.0002|-DE/DX =   -0.0005|-DE/DX =   -0.0016|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0004|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =   -0.0002|-DE/DX =    0.0003|-DE/DX =    0.0001|-DE/DX =   -0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =   -0.0003|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="44">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="44">4 5 1 1 1 5 5 11 3 3 4 5 5 8 8 8 9 6 6 7 3 3 7 1 1 2 4 4 4 18 18 19 7 7 14 9 9 15 12 12 15 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="44">1 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="44">10 9 5 11 16 11 16 16 4 6 6 8 10 10 9 12 12 7 17 17 7 13 13 2 6 6 18 19 20 19 20 20 14 21 21 15 22 22 15 23 23 14 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="44">110.8421 115.5869 103.5518 109.79 106.1667 114.7509 111.1509 110.8393 125.3614 125.4942 109.1433 120.096 109.3524 130.5514 118.5797 122.4101 119.0102 117.3669 121.3966 121.2365 122.876 118.0546 119.0694 122.4026 107.1096 130.4877 110.2588 110.7683 109.0364 108.8125 109.1822 108.7503 120.542 118.947 120.511 120.4448 117.6304 121.9248 120.3107 120.1423 119.547 120.6228 119.9261 119.4511</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="44">-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0003|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0002|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="63">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="63">10 10 10 4 4 9 9 5 5 1 1 11 11 16 16 1 1 1 5 5 5 16 16 16 3 3 4 4 5 5 10 10 5 5 8 8 9 9 12 12 8 8 12 12 8 8 9 9 3 3 7 7 7 7 21 21 9 9 22 22 12 12 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="63">1 1 1 1 1 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="63">4 4 4 10 10 5 5 9 9 5 5 5 5 5 5 11 11 11 11 11 11 11 11 11 6 6 6 6 8 8 8 8 10 10 10 10 8 8 8 8 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="63">5 11 16 2 6 4 6 7 13 3 6 3 6 3 6 18 19 20 18 19 20 18 19 20 8 10 8 10 7 17 7 17 1 2 1 2 6 17 6 17 3 13 3 13 14 21 14 21 15 22 15 22 15 23 15 23 14 24 14 24 13 24 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="63">0.1811 -122.8044 117.3308 180.0436 -0.0421 179.6916 0.1131 0.0178 179.9848 -179.8944 -0.2577 -60.2495 119.3873 66.5056 -113.8576 -60.6445 59.8594 179.4975 -176.7555 -56.2517 63.3864 56.3297 176.8336 -63.5284 -0.2224 179.8815 -179.8586 0.2453 0.182 -179.878 -179.947 -0.0071 -0.1278 179.777 179.9906 -0.1046 -0.0625 179.9975 179.9679 0.0279 -0.0406 179.9927 179.9301 -0.0366 -179.9847 0.0089 0.0458 -179.9606 -179.9556 0.03 0.0128 -180.0017 -0.0307 179.9691 179.9758 -0.0244 0.0028 179.9952 -179.9821 0.0102 0.0059 -179.9865 -179.9939</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="63">-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.212698"
                                 y3="-0.050367"
                                 z3="0.252497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.013233"
                                 y3="2.165484"
                                 z3="-0.049285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.172164"
                                 y3="-1.405907"
                                 z3="0.252026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.364683"
                                 y3="-1.260472"
                                 z3="0.331294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.949015"
                                 y3="-0.717831"
                                 z3="0.208731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.024866"
                                 y3="0.717869"
                                 z3="0.036581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.367885"
                                 y3="0.745499"
                                 z3="-0.063709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.117276"
                                 y3="1.451236"
                                 z3="-0.100805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.360902"
                                 y3="-0.671067"
                                 z3="0.114363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.452022"
                                 y3="1.112214"
                                 z3="0.055574">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.77007"
                                 y3="-2.17766"
                                 z3="-0.799294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.620279"
                                 y3="1.415932"
                                 z3="-0.197333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.596525"
                                 y3="-1.38819"
                                 z3="0.156764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.796057"
                                 y3="0.705592"
                                 z3="-0.154117">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.782582"
                                 y3="-0.707609"
                                 z3="0.024633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.577209"
                                 y3="-1.67843"
                                 z3="1.339877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.099955"
                                 y3="2.535173"
                                 z3="-0.233369">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.829684"
                                 y3="-2.459983"
                                 z3="-0.716985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.647862"
                                 y3="-1.700803"
                                 z3="-1.781826">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.167628"
                                 y3="-3.097491"
                                 z3="-0.798632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.624599"
                                 y3="2.49792"
                                 z3="-0.33357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.563997"
                                 y3="-2.471119"
                                 z3="0.294884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.756393"
                                 y3="1.211265"
                                 z3="-0.25552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.734255"
                                 y3="-1.240756"
                                 z3="0.054822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                        </bondArray>
                        <formula concise="C12H9NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.13389999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H9NO2/c1-7-11-9(12(14)15-7)6-8-4-2-3-5-10(8)13-11/h2-7H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,15,12,13,8,4,7,6,9,5,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:24OO1N2CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHH/rB:;;s1;s3s4;s5;;s6s7;s3s7;s1s2s6;s4;s7;s9;s12;s13s14;s4;s8;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 2.245185 0.000000 3.646201 4.795037 0.000000 1.479761 3.507511 2.542249 0.000000 2.360442 3.555429 1.316194 1.521051 0.000000 2.328823 2.461009 2.447391 2.407446 1.447972 0.000000 4.659950 4.605514 2.481529 4.255821 2.753831 2.395011 0.000000 3.669927 3.211369 2.879369 3.701377 2.436727 1.364255 1.436476 0.000000 4.617593 5.215924 1.404293 3.778153 2.312317 2.761717 1.427732 2.469225 0.000000 1.403211 1.198053 3.642235 2.390249 2.373089 1.480758 3.839323 2.596282 4.209743 0.000000 2.414034 4.414130 3.218325 1.511225 2.542333 3.482601 5.119435 4.689727 4.491049 3.413975 0.000000 6.031252 5.685086 3.762707 5.682643 4.178240 3.718748 1.426824 2.505112 2.457387 5.087676 6.506314 0.000000 5.962047 6.643827 2.426297 4.965920 3.608730 4.190990 2.472002 3.778274 1.429275 5.634722 5.507963 2.826491 0.000000 7.061123 6.964819 4.213785 6.485040 4.967243 4.824709 2.430182 3.753965 2.810205 6.264807 7.200237 1.374374 2.432991 0.000000 7.029782 7.378565 3.684351 6.179690 4.735188 5.014348 2.819590 4.255680 2.423617 6.494844 6.765882 2.430976 1.373820 1.424525 0.000000 2.058356 4.110421 2.969300 1.112248 2.203011 3.138566 4.838311 4.373857 4.245631 3.074541 2.205103 6.241152 5.315216 6.966642 6.566529 0.000000 4.230219 3.140461 3.971515 4.560724 3.446422 2.154226 2.199855 1.092150 3.462785 2.936135 5.546901 2.757904 4.666674 4.124902 4.913649 5.234191 0.000000 2.669610 4.744192 4.250276 2.164242 3.491461 4.305068 6.141385 5.590689 5.552796 3.905815 1.099665 7.542863 6.573305 8.275845 7.846490 2.531837 6.373973 0.000000 2.679823 4.252455 3.489422 2.177007 2.795466 3.433758 5.006250 4.517430 4.552590 3.365629 1.098952 6.322813 5.599951 7.068541 6.752802 3.122583 5.281260 1.762653 0.000000 3.388511 5.382887 3.072453 2.165687 2.857023 4.069454 5.273380 5.137963 4.378541 4.304900 1.099557 6.607314 5.150888 7.102421 6.464851 2.598983 6.098226 1.781997 1.774270 0.000000 6.396192 5.654775 4.647282 6.281758 4.837961 4.077277 2.173277 2.726976 3.440938 5.276713 7.154048 1.090540 3.917023 2.148711 3.427047 6.877582 2.526906 8.147735 6.893879 7.381758 0.000000 6.263549 7.260994 2.618660 5.075321 3.927174 4.807942 3.450493 4.639815 2.172605 6.169116 5.453037 3.918496 1.092186 3.436723 2.160544 5.305880 5.604776 6.473265 5.663001 4.896570 5.008989 0.000000 8.084319 7.830719 5.303051 7.560659 6.040581 5.809623 3.425743 4.647895 3.899916 7.215805 8.272131 2.146685 3.404728 1.090061 2.169993 8.042223 4.841037 9.349424 8.101404 8.173274 2.491208 4.320821 0.000000 8.038045 8.463857 4.569337 7.104347 5.709352 6.083093 3.910461 5.346731 3.421637 7.561683 7.610663 3.404478 2.145232 2.170747 1.091256 7.436426 5.984767 8.684656 7.621061 7.198044 4.310359 2.506281 2.471681 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3836076 0.4116415 0.3251669</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="47">-9.96902 -9.96544 -9.94980 -9.94604 -9.94282 -9.93037 -9.92959 -9.92875 -9.92448 -9.89975 -1.02629 -0.95941 -0.89767 -0.80413 -0.77079 -0.73047 -0.70956 -0.69618 -0.63154 -0.61101 -0.58066 -0.57058 -0.52066 -0.50528 -0.50087 -0.46753 -0.44477 -0.43653 -0.41823 -0.41625 -0.40374 -0.39145 -0.38834 -0.37866 -0.37175 -0.35744 -0.34364 -0.33569 -0.32876 -0.32649 -0.31206 -0.29970 -0.25755 -0.25120 -0.24590 -0.23519 -0.21877</array>
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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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  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">15  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">16  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>
                        <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">24  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="168">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="168">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="168">1.13243 0.85922 0.95693 0.88933 1.17627 0.97881 1.25889 0.37225 0.13869 0.45212 1.13245 0.85919 0.97604 0.83321 1.25840 1.12973 1.02134 0.37372 0.24572 0.34871 1.15972 0.83029 0.88364 0.76898 0.92949 1.16230 0.84171 -0.16254 0.28943 0.26521 1.17442 0.81397 0.74761 0.58815 0.82463 0.77949 0.95972 0.05268 0.00003 0.17072 1.17437 0.81379 0.76711 0.41700 0.91197 0.90613 0.76011 -0.02220 0.16219 0.21172 1.17425 0.81389 0.75087 0.44608 0.92217 0.91876 0.80885 -0.02870 -0.13645 0.23353 1.17431 0.81389 0.75827 0.38217 0.92968 0.91627 0.78198 -0.14997 -0.26052 0.20629 1.17437 0.81385 0.75592 0.58099 0.92989 0.96331 0.72336 0.05712 0.20319 0.19839 1.17437 0.81382 0.76539 0.39764 0.89283 0.90862 0.78090 0.02376 0.09841 0.21104 1.17450 0.81383 0.80190 0.20152 0.90201 0.83854 0.76161 0.17163 0.07111 0.14994 1.17420 0.81434 0.72922 0.67307 0.93757 0.91003 0.88616 0.22108 0.18777 0.15166 1.17435 0.81401 0.75423 0.54500 0.92220 0.94658 0.76180 0.06133 0.18482 0.23700 1.17437 0.81400 0.75667 0.53410 0.91799 0.95258 0.75394 0.02061 0.17734 0.22203 1.17438 0.81409 0.75558 0.53378 0.94987 0.91766 0.75379 0.11782 -0.00313 0.23173 1.17440 0.81410 0.75789 0.53720 0.95152 0.91863 0.74633 0.09763 -0.01351 0.23168 0.50841 0.23398 0.51190 0.20634 0.50976 0.24148 0.50929 0.25947 0.50747 0.25615 0.51716 0.23711 0.51249 0.21403 0.51736 0.24294 0.51679 0.24165</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.9139 -1.5873 -0.3411</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.1751</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-87.5170 -84.8968 -86.7336</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">13.8844 -0.2273 -0.4328</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-1.1345 1.4857 -0.3512 13.8844 -0.2273 -0.4328</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">118.3230 4.7869 4.4153 26.3442 -42.1447 -2.5026 -14.7509 2.4794 -0.8601 -3.5550</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3108.9260 -983.3991 -146.0554 92.0634 -7.3444 36.8652 -6.2138 -7.7287 -3.6026 -686.8550 -575.5823 -193.8543 -9.9864 -7.0908 -10.9320</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="-3.258307"
                                 y3="-0.025071"
                                 z3="0.209912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.973492"
                                 y3="2.2885"
                                 z3="-0.046002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.151375"
                                 y3="-1.407156"
                                 z3="0.22657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.382333"
                                 y3="-1.247457"
                                 z3="0.305132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.973864"
                                 y3="-0.685881"
                                 z3="0.194782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.045685"
                                 y3="0.73235"
                                 z3="0.043463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.365509"
                                 y3="0.770833"
                                 z3="-0.055402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.1213"
                                 y3="1.481034"
                                 z3="-0.0817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.338116"
                                 y3="-0.680012"
                                 z3="0.100727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.467747"
                                 y3="1.156585"
                                 z3="0.053391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.763145"
                                 y3="-2.245729"
                                 z3="-0.793987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.630569"
                                 y3="1.43306"
                                 z3="-0.175947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.572638"
                                 y3="-1.398677"
                                 z3="0.128156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.819912"
                                 y3="0.702048"
                                 z3="-0.145586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.789605"
                                 y3="-0.721151"
                                 z3="0.007363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.562701"
                                 y3="-1.678105"
                                 z3="1.307259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.091104"
                                 y3="2.57029"
                                 z3="-0.196853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.813137"
                                 y3="-2.560302"
                                 z3="-0.676812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.636159"
                                 y3="-1.795042"
                                 z3="-1.792851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.108422"
                                 y3="-3.131622"
                                 z3="-0.718479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.649965"
                                 y3="2.523081"
                                 z3="-0.292536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.524662"
                                 y3="-2.485263"
                                 z3="0.246213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.783072"
                                 y3="1.214793"
                                 z3="-0.238787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.731065"
                                 y3="-1.280605"
                                 z3="0.029575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                        </bondArray>
                        <formula concise="C12H9NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.13389999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H9NO2/c1-7-11-9(12(14)15-7)6-8-4-2-3-5-10(8)13-11/h2-7H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,15,12,13,8,4,7,6,9,5,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:24OO1N2CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHH/rB:;;s1;s3s4;s5;;s6s7;s3s7;s1s2s6;s4;s7;s9;s12;s13s14;s4;s8;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 2.345041 0.000000 3.679181 4.847367 0.000000 1.506860 3.602188 2.539952 0.000000 2.378146 3.592135 1.336941 1.520306 0.000000 2.344586 2.479122 2.458449 2.403068 1.428088 0.000000 4.699311 4.596774 2.509435 4.271978 2.767178 2.413527 0.000000 3.711486 3.198595 2.904751 3.723236 2.443634 1.392138 1.432876 0.000000 4.644133 5.236750 1.397472 3.769021 2.313899 2.771381 1.459478 2.486773 0.000000 1.430313 1.243739 3.669137 2.418696 2.376208 1.484026 3.854153 2.612791 4.226100 0.000000 2.486830 4.600321 3.199870 1.532849 2.571442 3.538353 5.166327 4.766145 4.480215 3.518672 0.000000 6.078971 5.670464 3.791470 5.704892 4.197533 3.748864 1.432987 2.511497 2.492400 5.110955 6.558019 0.000000 5.991109 6.662219 2.423276 4.960436 3.618037 4.200085 2.489503 3.787589 1.428732 5.651587 5.480732 2.848608 0.000000 7.124342 6.976896 4.247988 6.517021 5.002248 4.869363 2.457022 3.780295 2.851328 6.307206 7.241992 1.396365 2.458388 0.000000 7.085098 7.402724 3.708823 6.201491 4.767285 5.049158 2.847138 4.279488 2.453611 6.533182 6.775325 2.453077 1.398085 1.431714 0.000000 2.102513 4.211178 2.933856 1.105553 2.178650 3.115896 4.825450 4.371867 4.203365 3.101076 2.185774 6.232920 5.276368 6.965173 6.554180 0.000000 4.256748 3.081219 4.000375 4.576579 3.448215 2.174412 2.209562 1.095742 3.494003 2.934093 5.630040 2.782555 4.692157 4.170967 4.955219 5.230095 0.000000 2.742538 4.961230 4.226489 2.176000 3.512065 4.361094 6.188779 5.671539 5.538544 4.019767 1.102347 7.597312 6.540296 8.317966 7.851895 2.505673 6.465016 0.000000 2.744253 4.454277 3.463938 2.183074 2.818536 3.505619 5.061205 4.611322 4.541343 3.485553 1.103165 6.385409 5.565872 7.115462 6.759028 3.103184 5.388998 1.793444 0.000000 3.440176 5.529764 2.995595 2.161686 2.846562 4.079246 5.266595 5.162727 4.308145 4.371913 1.104161 6.602174 5.062826 7.083105 6.412795 2.534304 6.133662 1.798387 1.794221 0.000000 6.453929 5.633744 4.686063 6.316501 4.864880 4.120369 2.185505 2.743075 3.483591 5.308291 7.231512 1.096411 3.945016 2.169455 3.451631 6.883400 2.561084 8.231655 6.988579 7.402658 0.000000 6.284632 7.287242 2.606759 5.061051 3.934476 4.810564 3.469405 4.649214 2.165177 6.182588 5.394469 3.942422 1.094033 3.462677 2.183855 5.259143 5.628244 6.405100 5.591803 4.776388 5.038796 0.000000 8.148765 7.832899 5.342639 7.596155 6.078064 5.855496 3.451155 4.672011 3.946300 7.256937 8.320388 2.164454 3.442513 1.095113 2.189851 8.044843 4.884025 9.398832 8.155932 8.161748 2.502929 4.361887 0.000000 8.089435 8.491432 4.585671 7.118811 5.738223 6.117436 3.942409 5.374846 3.446430 7.600221 7.600849 3.437775 2.163901 2.189017 1.095367 7.415491 6.034062 8.668333 7.606700 7.124917 4.347731 2.523162 2.510326 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3265291 0.4108255 0.3207861</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= 164 164 164 165 165 MxSgAt= 24 MxSgA2= 24.</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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= 5886 NPrTT= 30723 LenC2= 5437 LenP2D= 18845.</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= 168 RedAO= T EigKep= 5.84D-04 NBF= 168</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168</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= 164 164 164 164 165 MxSgAt= 24 MxSgA2= 24.</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">-666.792034702694</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-666.738871978720</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.053162723974</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-666.930572194968</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.191700216248</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-666.985739854451</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.055167659484</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.026450197341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.040710342890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.030724862764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004274665423</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.031023816896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000298954133</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.031086976366</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000063159470</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.031098877534</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011901168</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.031100177517</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001299982</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.031040722924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000059454592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.031041120267</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000397343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.031041050037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000070230</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.031041152184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000102148</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.031041159707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007523</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.031041160010</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000303</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.031041160112</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.031041160122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000011</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">-667.031041160</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.644651801149e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.379773336866e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.135743243594e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=103288912.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      105286 IEndB=      105286 NGot=   402653184 MDV=   301777593</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   301777593 LenY=   301748928</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=  14196 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">1.93326541e+00 -6.24505401e-01 -1.34200599e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="24">8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009448318 -0.008245535 0.002267678</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.024597752 0.071398933 -0.008126724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013166377 -0.011341842 0.000666297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002354905 -0.001758872 0.007683361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008936184 0.018853198 0.001860282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016022917 -0.020870575 0.002384540</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001720695 0.013817503 -0.001705566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017145185 0.009641423 -0.002010256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006314715 -0.018892127 0.002181955</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.023124529 -0.044548169 0.005794482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004267541 -0.013453517 -0.006885208</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011217701 0.009494852 -0.000672891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016131315 -0.008503854 0.001719563</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015360412 -0.003595856 -0.000163988</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017448328 0.004200390 -0.001168874</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004546315 -0.003465059 -0.005524112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000575851 0.002541780 -0.000229479</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002276717 -0.000513671 0.002474640</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002534280 0.004039946 -0.001469891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002394173 -0.002265076 0.001508817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000226516 0.003938654 -0.000480047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001547141 -0.000865076 0.000142323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002640087 0.002456794 -0.000426707</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002115740 -0.002064244 0.000179802</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.071398933</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013182372</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-667.039035554178</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.039667006854</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000631452675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.039660982760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000006024094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.039669834911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008852151</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.039673811581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003976670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.039620810789</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000053000792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.039621143281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000332492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.039621012251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000131030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.039621201831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000189580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.039621204870</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.039621205470</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000600</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.039621205527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000057</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.039621205526</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">-667.039621206</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.638596260997e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.363750102037e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.128112686198e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=103288912.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      105286 IEndB=      105286 NGot=   402653184 MDV=   301777593</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   301777593 LenY=   301748928</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=  14196 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="168">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168</array>
                     <array dataType="xsd:string" dictRef="x:label" size="168">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="168">-18.806660 -18.765168 -14.024869 -10.034740 -9.982012 -9.970435 -9.968735 -9.952928 -9.950135 -9.945994 -9.934933 -9.934774 -9.933592 -9.927753 -9.904212 -1.005343 -0.943694 -0.894524 -0.798259 -0.769026 -0.729630 -0.707177 -0.692650 -0.630609 -0.610590 -0.576285 -0.567452 -0.522460 -0.503717 -0.497270 -0.466861 -0.443343 -0.432286 -0.417864 -0.413887 -0.401545 -0.390550 -0.384287 -0.377322 -0.364506 -0.358801 -0.345069 -0.337366 -0.330071 -0.324252 -0.312963 -0.298462 -0.258586 -0.250609 -0.245720 -0.232748 -0.221498 -0.118259 -0.084595 -0.046156 -0.030089 0.040375 0.043633 0.078914 0.093361 0.096562 0.104539 0.107054 0.114743 0.119580 0.129797 0.136024 0.152816 0.164354 0.166811 0.172293 0.179345 0.193334 0.199892 0.207465 0.223579 0.231760 0.236604 0.239988 0.250981 0.254635 0.263003 0.275474 0.290600 0.296429 0.302942 0.312855 0.328352 0.331598 0.336860 0.338503 0.343462 0.350390 0.352984 0.360413 0.365867 0.372308 0.384515 0.388600 0.403002 0.412710 0.425018 0.430440 0.439192 0.446948 0.469524 0.473500 0.480829 0.493630 0.522414 0.536043 0.548337 0.550168 0.585610 0.601597 0.615580 0.645827 0.668529 0.669941 0.716368 0.726189 0.749694 0.763420 0.766121 0.799701 0.816950 0.828212 0.853954 0.891842 0.906011 0.925746 0.935399 0.954778 0.961271 0.968539 1.000771 1.016806 1.065353 1.073751 1.094839 1.098506 1.108493 1.125359 1.145350 1.190555 1.208652 1.273801 1.306502 1.343508 1.445296 1.483303 1.659511 1.738474 22.263737 22.407847 22.497114 22.521716 22.544180 22.550831 22.610743 22.618769 22.657701 22.673424 22.734616 22.750406 31.544184 41.499686 41.551097</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="168">29.116203 29.116991 22.045596 15.955983 15.958355 15.951691 15.954167 15.953396 15.953740 15.951108 15.954374 15.955685 15.955772 15.954040 15.956309 2.437453 2.691371 1.865675 1.573748 1.725059 1.686030 1.634771 1.673051 1.649182 1.634071 1.693464 1.405908 1.668538 1.577755 1.342491 1.248741 1.437837 1.442702 1.402131 1.435703 1.306236 1.300004 1.297303 2.022080 1.530414 1.329521 1.364072 1.368805 1.470595 1.227441 2.189260 1.265713 1.976436 1.666825 2.190854 1.314162 2.150998 1.647084 1.679582 1.492360 1.962198 2.308541 2.001289 1.228385 1.390871 1.467537 1.184798 1.780194 1.176000 1.251754 1.322311 2.070494 1.339551 1.237004 1.767255 1.182465 1.707585 1.250329 1.350569 1.636504 1.751436 1.213862 1.327829 1.376587 1.155840 1.420828 1.454108 1.601736 2.122317 1.420947 1.553363 1.605404 1.666787 2.173923 1.887813 1.888393 1.856748 1.670944 1.794592 1.615432 2.216477 1.804232 1.929271 1.986567 2.006183 2.150506 1.777057 1.727621 1.889526 2.494884 1.629914 1.808578 3.013662 1.746827 2.820907 1.709252 1.910471 2.560011 2.181889 2.682208 2.793269 2.044754 3.211631 2.270329 2.426235 2.230652 2.304754 2.586085 2.533895 2.595274 2.534625 2.518609 2.687463 2.857055 2.831375 2.877026 2.812794 2.821012 2.714461 2.805570 2.972645 2.904641 2.833152 2.729726 2.705253 2.956866 2.653631 2.827475 2.673814 2.627396 3.078932 2.700060 2.942568 2.846966 2.974921 4.066729 5.051305 5.308988 57.411060 57.411857 57.404080 57.417330 57.402070 57.404613 57.390844 57.395501 57.399227 57.395971 57.392255 57.381170 80.066718 105.848165 105.840417</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.638596260997D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT775.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-25T14:46:07.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O N C C C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.214946 -0.178524 0.031759 -0.111407 -0.102198 0.096757 0.447620 -0.400398 -0.066776 0.113404 -0.685088 -0.401317 -0.323637 -0.245592 -0.215872 0.257614 0.281757 0.248755 0.231243 0.236374 0.245731 0.273487 0.239696 0.241559</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="47">-9.97043 -9.96874 -9.95293 -9.95014 -9.94599 -9.93493 -9.93477 -9.93359 -9.92775 -9.90421 -1.00534 -0.94369 -0.89452 -0.79826 -0.76903 -0.72963 -0.70718 -0.69265 -0.63061 -0.61059 -0.57629 -0.56745 -0.52246 -0.50372 -0.49727 -0.46686 -0.44334 -0.43229 -0.41786 -0.41389 -0.40155 -0.39055 -0.38429 -0.37732 -0.36451 -0.35880 -0.34507 -0.33737 -0.33007 -0.32425 -0.31296 -0.29846 -0.25859 -0.25061 -0.24572 -0.23275 -0.22150</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="116">-0.11826 -0.08460 -0.04616 -0.03009 0.04038 0.04363 0.07891 0.09336 0.09656 0.10454 0.10705 0.11474 0.11958 0.12980 0.13602 0.15282 0.16435 0.16681 0.17229 0.17935 0.19333 0.19989 0.20747 0.22358 0.23176 0.23660 0.23999 0.25098 0.25464 0.26300 0.27547 0.29060 0.29643 0.30294 0.31286 0.32835 0.33160 0.33686 0.33850 0.34346 0.35039 0.35298 0.36041 0.36587 0.37231 0.38451 0.38860 0.40300 0.41271 0.42502 0.43044 0.43919 0.44695 0.46952 0.47350 0.48083 0.49363 0.52241 0.53604 0.54834 0.55017 0.58561 0.60160 0.61558 0.64583 0.66853 0.66994 0.71637 0.72619 0.74969 0.76342 0.76612 0.79970 0.81695 0.82821 0.85395 0.89184 0.90601 0.92575 0.93540 0.95478 0.96127 0.96854 1.00077 1.01681 1.06535 1.07375 1.09484 1.09851 1.10849 1.12536 1.14535 1.19056 1.20865 1.27380 1.30650 1.34351 1.44530 1.48330 1.65951 1.73847 22.26374 22.40785 22.49711 22.52172 22.54418 22.55083 22.61074 22.61877 22.65770 22.67342 22.73462 22.75041 31.54418 41.49969 41.55110</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="168">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
                               size="168">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
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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">15  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">16  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>
                           <scalar dataType="xsd:string" dictRef="x:label">19  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">20  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">21  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  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="168">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="168">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   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  H  1S|2S|17  H  1S|2S|18  H  1S|2S|19  H  1S|2S|20  H  1S|2S|21  H  1S|2S|22  H  1S|2S|23  H  1S|2S|24  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="168">1.13249 0.85918 0.95970 0.90210 1.16648 0.96390 1.25528 0.37517 0.15708 0.45510 1.13255 0.85912 0.97993 0.85601 1.27011 1.08130 1.01797 0.40316 0.24754 0.36379 1.15976 0.83025 0.88557 0.78143 0.92328 1.15448 0.84197 -0.14934 0.28745 0.26990 1.17445 0.81396 0.74649 0.60007 0.81432 0.77650 0.95787 0.05583 0.00348 0.16989 1.17437 0.81379 0.76666 0.41299 0.90636 0.91067 0.75910 -0.02129 0.14760 0.21370 1.17427 0.81390 0.75139 0.44512 0.91577 0.91847 0.80736 -0.04300 -0.13880 0.23767 1.17434 0.81390 0.75760 0.40209 0.92706 0.90692 0.77719 -0.15531 -0.26237 0.21069 1.17440 0.81387 0.75621 0.59158 0.92269 0.96107 0.71639 0.05797 0.20062 0.20072 1.17440 0.81383 0.76593 0.40505 0.89434 0.90111 0.77466 0.01108 0.10686 0.21286 1.17460 0.81386 0.80000 0.24965 0.88224 0.82794 0.74493 0.16864 0.06067 0.16058 1.17423 0.81435 0.72886 0.68198 0.93630 0.89653 0.88599 0.21357 0.17725 0.15822 1.17438 0.81403 0.75376 0.56148 0.91403 0.94261 0.75596 0.05895 0.18138 0.24054 1.17439 0.81401 0.75624 0.54789 0.91180 0.94992 0.74988 0.01422 0.17378 0.22694 1.17441 0.81412 0.75566 0.54279 0.94235 0.91257 0.74881 0.11847 -0.00251 0.23692 1.17443 0.81412 0.75800 0.54857 0.94349 0.91441 0.73982 0.09921 -0.00936 0.23613 0.51072 0.23376 0.50968 0.20811 0.50865 0.24691 0.50768 0.26305 0.50514 0.25861 0.51428 0.24175 0.51170 0.21769 0.51477 0.24787 0.51459 0.24663</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O N C C C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="24">-0.226472 -0.211477 0.015246 -0.112852 -0.083960 0.117840 0.447887 -0.395519 -0.060114 0.116883 -0.667266 -0.397132 -0.319089 -0.243584 -0.218810 0.255525 0.282214 0.244438 0.229271 0.236252 0.243968 0.270606 0.237363 0.238783</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">1.98236700e+00 -7.35317562e-01 -9.88743318e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">5.0387 -1.8690 -0.2513</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.3800</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-87.4965 -85.1947 -87.2768</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">14.5964 -0.4818 -0.4760</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.8405 1.4613 -0.6208 14.5964 -0.4818 -0.4760</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">122.1262 -2.1822 5.6537 29.0299 -44.5426 -1.4023 -14.0909 1.3315 0.0492 -2.8672</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3120.3936 -1030.2573 -142.8835 101.9912 -12.4624 52.5796 -11.8412 -7.8726 -8.6046 -697.3281 -581.4232 -202.0578 -11.5082 -7.8991 -9.9906</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">-667.0396212</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.66E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">3.488E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.6248902,1.0864459,-0.4615557,10.8520866,-0.3582043,-0.3538962</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H9N1O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.982367 -0.7353176 -0.0988743</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="-3.25830664"
                        y3="-0.0250706"
                        z3="0.20991176">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000177149 0.000600840 -0.000136790</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000494534 -0.001534926 -0.000010662</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000036332 0.000320873 -0.000063938</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000185960 -0.000563313 -0.000490079</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000103581 -0.000654734 0.000229458</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000359090 0.000406415 -0.000214073</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000040816 -0.000199619 0.000025553</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000210566 -0.000247920 -0.000013598</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000123473 0.000249932 -0.000000480</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.001004035 0.001281052 0.000282937</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000220957 0.000430163 0.000556517</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000388654 -0.000172207 0.000011701</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000345318 0.000050978 -0.000017729</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000154199 0.000374017 -0.000028592</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000246975 -0.000329228 0.000045393</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000101141 0.000137801 0.000039734</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000039829 -0.000013703 0.000019455</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000039580 -0.000040991 -0.000083817</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000044765 -0.000047239 -0.000028044</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000083801 -0.000040613 -0.000137471</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000027757 -0.000003037 0.000003903</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000014756 0.000003175 0.000000137</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000006137 -0.000028955 0.000009079</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">0.000003905 0.000021239 0.000001407</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.97349202"
                        y3="2.28849953"
                        z3="-0.04600239"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.15137549"
                        y3="-1.40715615"
                        z3="0.22656997"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.38233319"
                        y3="-1.24745743"
                        z3="0.30513245"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.97386385"
                        y3="-0.68588142"
                        z3="0.19478205"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.04568541"
                        y3="0.73234995"
                        z3="0.04346316"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.3655089"
                        y3="0.77083265"
                        z3="-0.05540173"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.12129965"
                        y3="1.48103411"
                        z3="-0.0816998"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.33811575"
                        y3="-0.6800119"
                        z3="0.10072747"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.46774701"
                        y3="1.15658549"
                        z3="0.05339121"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.76314511"
                        y3="-2.24572911"
                        z3="-0.79398673"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.63056899"
                        y3="1.43305959"
                        z3="-0.1759474"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.5726376"
                        y3="-1.39867705"
                        z3="0.12815566"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.81991178"
                        y3="0.70204782"
                        z3="-0.14558636"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.7896049"
                        y3="-0.72115076"
                        z3="0.00736255"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.56270059"
                        y3="-1.67810539"
                        z3="1.30725866"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.09110385"
                        y3="2.57029013"
                        z3="-0.19685287"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.81313728"
                        y3="-2.56030215"
                        z3="-0.67681157"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.63615935"
                        y3="-1.79504232"
                        z3="-1.79285066"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.10842203"
                        y3="-3.13162249"
                        z3="-0.71847911"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.64996465"
                        y3="2.52308112"
                        z3="-0.29253647"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.5246622"
                        y3="-2.48526323"
                        z3="0.24621256"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.78307245"
                        y3="1.21479347"
                        z3="-0.23878676"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.73106526"
                        y3="-1.28060486"
                        z3="0.02957537"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.13389999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H9NO2/c1-7-11-9(12(14)15-7)6-8-4-2-3-5-10(8)13-11/h2-7H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,15,12,13,8,4,7,6,9,5,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:24OO1N2CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHH/rB:;;s1;s3s4;s5;;s6s7;s3s7;s1s2s6;s4;s7;s9;s12;s13s14;s4;s8;s11;s11;s11;s12;s13;s14;s15;/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-KIMIK2077</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000278314</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-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">66</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H9NO2)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-3.25831"
                        y3="-0.02507"
                        z3="0.20991"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.97349"
                        y3="2.2885"
                        z3="-0.0460"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.15138"
                        y3="-1.40716"
                        z3="0.22657"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.38233"
                        y3="-1.24746"
                        z3="0.30513"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.97386"
                        y3="-0.68588"
                        z3="0.19478"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.04568"
                        y3="0.73235"
                        z3="0.04346"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.36551"
                        y3="0.77083"
                        z3="-0.0554"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.1213"
                        y3="1.48103"
                        z3="-0.0817"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.33812"
                        y3="-0.68001"
                        z3="0.10073"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.46775"
                        y3="1.15658"
                        z3="0.05339"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.76315"
                        y3="-2.24573"
                        z3="-0.79399"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.63057"
                        y3="1.43306"
                        z3="-0.17595"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.57264"
                        y3="-1.39868"
                        z3="0.12816"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.81991"
                        y3="0.70205"
                        z3="-0.14559"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.78961"
                        y3="-0.72115"
                        z3="0.00736"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.5627"
                        y3="-1.67811"
                        z3="1.30726"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.0911"
                        y3="2.57029"
                        z3="-0.19685"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.81314"
                        y3="-2.5603"
                        z3="-0.67681"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.63616"
                        y3="-1.79504"
                        z3="-1.79285"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.10842"
                        y3="-3.13162"
                        z3="-0.71848"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.64997"
                        y3="2.52308"
                        z3="-0.29254"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.52466"
                        y3="-2.48526"
                        z3="0.24621"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.78307"
                        y3="1.21479"
                        z3="-0.23879"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.73107"
                        y3="-1.2806"
                        z3="0.02958"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
               </bondArray>
               <formula concise="C12H9NO2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.13389999999993</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/C12H9NO2/c1-7-11-9(12(14)15-7)6-8-4-2-3-5-10(8)13-11/h2-7H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,15,12,13,8,4,7,6,9,5,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:24OO1N2CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHH/rB:;;s1;s3s4;s5;;s6s7;s3s7;s1s2s6;s4;s7;s9;s12;s13s14;s4;s8;s11;s11;s11;s12;s13;s14;s15;/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-12199.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=000278314-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000278314</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="24">0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="24">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.001536 0.000348 0.005588 0.001522</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">-6.085864e-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">904.7381487348</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">168</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">396</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">168</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">52</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">52</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">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">24</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">24</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="-3.258307"
                                 y3="-0.025071"
                                 z3="0.209912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.973492"
                                 y3="2.2885"
                                 z3="-0.046002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.151375"
                                 y3="-1.407156"
                                 z3="0.22657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-2.382333"
                                 y3="-1.247457"
                                 z3="0.305132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-0.973864"
                                 y3="-0.685881"
                                 z3="0.194782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.045685"
                                 y3="0.73235"
                                 z3="0.043463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.365509"
                                 y3="0.770833"
                                 z3="-0.055402">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.1213"
                                 y3="1.481034"
                                 z3="-0.0817">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.338116"
                                 y3="-0.680012"
                                 z3="0.100727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.467747"
                                 y3="1.156585"
                                 z3="0.053391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.763145"
                                 y3="-2.245729"
                                 z3="-0.793987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.630569"
                                 y3="1.43306"
                                 z3="-0.175947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.572638"
                                 y3="-1.398677"
                                 z3="0.128156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.819912"
                                 y3="0.702048"
                                 z3="-0.145586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.789605"
                                 y3="-0.721151"
                                 z3="0.007363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-2.562701"
                                 y3="-1.678105"
                                 z3="1.307259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="0.091104"
                                 y3="2.57029"
                                 z3="-0.196853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-3.813137"
                                 y3="-2.560302"
                                 z3="-0.676812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-2.636159"
                                 y3="-1.795042"
                                 z3="-1.792851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.108422"
                                 y3="-3.131622"
                                 z3="-0.718479">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.649965"
                                 y3="2.523081"
                                 z3="-0.292536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.524662"
                                 y3="-2.485263"
                                 z3="0.246213">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="4.783072"
                                 y3="1.214793"
                                 z3="-0.238787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="4.731065"
                                 y3="-1.280605"
                                 z3="0.029575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                        </bondArray>
                        <formula concise="C12H9NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.13389999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H9NO2/c1-7-11-9(12(14)15-7)6-8-4-2-3-5-10(8)13-11/h2-7H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,15,12,13,8,4,7,6,9,5,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:24OO1N2CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHH/rB:;;s1;s3s4;s5;;s6s7;s3s7;s1s2s6;s4;s7;s9;s12;s13s14;s4;s8;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="300">0.000000 2.345042 0.000000 3.679180 4.847367 0.000000 1.506859 3.602188 2.539951 0.000000 2.378146 3.592135 1.336941 1.520306 0.000000 2.344587 2.479122 2.458448 2.403068 1.428088 0.000000 4.699312 4.596774 2.509435 4.271978 2.767178 2.413527 0.000000 3.711487 3.198596 2.904751 3.723235 2.443634 1.392138 1.432876 0.000000 4.644133 5.236751 1.397472 3.769021 2.313900 2.771381 1.459479 2.486773 0.000000 1.430313 1.243740 3.669136 2.418695 2.376207 1.484026 3.854153 2.612792 4.226100 0.000000 2.486829 4.600322 3.199870 1.532849 2.571442 3.538354 5.166327 4.766145 4.480215 3.518672 0.000000 6.078971 5.670464 3.791471 5.704892 4.197534 3.748864 1.432987 2.511497 2.492400 5.110955 6.558019 0.000000 5.991110 6.662219 2.423277 4.960436 3.618037 4.200085 2.489503 3.787589 1.428732 5.651587 5.480732 2.848608 0.000000 7.124343 6.976897 4.247988 6.517021 5.002248 4.869363 2.457022 3.780295 2.851328 6.307206 7.241992 1.396366 2.458388 0.000000 7.085098 7.402724 3.708824 6.201490 4.767285 5.049158 2.847138 4.279487 2.453611 6.533182 6.775325 2.453078 1.398085 1.431715 0.000000 2.102513 4.211178 2.933856 1.105554 2.178650 3.115897 4.825451 4.371868 4.203366 3.101075 2.185774 6.232921 5.276369 6.965173 6.554181 0.000000 4.256749 3.081219 4.000375 4.576579 3.448215 2.174411 2.209561 1.095742 3.494003 2.934093 5.630040 2.782555 4.692157 4.170967 4.955219 5.230095 0.000000 2.742538 4.961230 4.226488 2.176000 3.512065 4.361094 6.188779 5.671539 5.538544 4.019766 1.102347 7.597312 6.540296 8.317966 7.851895 2.505673 6.465016 0.000000 2.744253 4.454278 3.463937 2.183073 2.818536 3.505619 5.061204 4.611322 4.541342 3.485552 1.103165 6.385409 5.565873 7.115462 6.759028 3.103184 5.388998 1.793444 0.000000 3.440175 5.529764 2.995594 2.161686 2.846562 4.079246 5.266595 5.162726 4.308145 4.371912 1.104160 6.602174 5.062826 7.083105 6.412795 2.534304 6.133662 1.798387 1.794221 0.000000 6.453930 5.633744 4.686063 6.316501 4.864880 4.120369 2.185505 2.743075 3.483591 5.308291 7.231512 1.096410 3.945015 2.169454 3.451631 6.883400 2.561084 8.231655 6.988579 7.402658 0.000000 6.284631 7.287242 2.606759 5.061051 3.934476 4.810563 3.469405 4.649214 2.165176 6.182587 5.394469 3.942422 1.094033 3.462677 2.183855 5.259143 5.628244 6.405100 5.591803 4.776388 5.038796 0.000000 8.148765 7.832898 5.342639 7.596154 6.078063 5.855495 3.451155 4.672010 3.946299 7.256937 8.320388 2.164453 3.442512 1.095112 2.189851 8.044843 4.884024 9.398831 8.155931 8.161747 2.502929 4.361887 0.000000 8.089435 8.491432 4.585671 7.118810 5.738223 6.117436 3.942409 5.374846 3.446430 7.600221 7.600849 3.437776 2.163901 2.189017 1.095367 7.415491 6.034062 8.668333 7.606699 7.124916 4.347730 2.523162 2.510325 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H9NO2</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="3.168812"
                                 y3="0.076669"
                                 z3="-0.242279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.832065"
                                 y3="2.37855"
                                 z3="0.052969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.208224"
                                 y3="-1.383254"
                                 z3="-0.267087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="2.320746"
                                 y3="-1.163876"
                                 z3="-0.353881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="0.900266"
                                 y3="-0.636828"
                                 z3="-0.228241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.940159"
                                 y3="0.780012"
                                 z3="-0.053867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.470794"
                                 y3="0.761231"
                                 z3="0.055969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.243138"
                                 y3="1.499422"
                                 z3="0.088633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.410773"
                                 y3="-0.685843"
                                 z3="-0.124178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.352026"
                                 y3="1.237048"
                                 z3="-0.062903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.729546"
                                 y3="-2.170973"
                                 z3="0.726984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.750172"
                                 y3="1.392032"
                                 z3="0.192847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.628556"
                                 y3="-1.432252"
                                 z3="-0.158153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.922518"
                                 y3="0.63437"
                                 z3="0.155542">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.860205"
                                 y3="-0.785053"
                                 z3="-0.020982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="2.506287"
                                 y3="-1.57377"
                                 z3="-1.363737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-0.237462"
                                 y3="2.587052"
                                 z3="0.2216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.785935"
                                 y3="-2.459275"
                                 z3="0.600131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="2.596896"
                                 y3="-1.739763"
                                 z3="1.733679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.095023"
                                 y3="-3.070379"
                                 z3="0.63969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-2.794086"
                                 y3="2.479258"
                                 z3="0.327475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-2.556156"
                                 y3="-2.515362"
                                 z3="-0.294316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-4.89677"
                                 y3="1.123162"
                                 z3="0.261319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-4.788643"
                                 y3="-1.36564"
                                 z3="-0.048374">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a4" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a5" order="S"/>
                           <bond atomRefs2="a4 a16" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a17" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a19" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a21" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a23" order="S"/>
                           <bond atomRefs2="a15 a24" order="S"/>
                        </bondArray>
                        <formula concise="C12H9NO2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">190.13389999999993</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H9NO2/c1-7-11-9(12(14)15-7)6-8-4-2-3-5-10(8)13-11/h2-7H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,15,12,13,8,4,7,6,9,5,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:24OO1N2CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHH/rB:;;s1;s3s4;s5;;s6s7;s3s7;s1s2s6;s4;s7;s9;s12;s13s14;s4;s8;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.3265290 0.4108255 0.3207861</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= 5886 NPrTT= 30723 LenC2= 5437 LenP2D= 18845.</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= 168 RedAO= T EigKep= 5.84D-04 NBF= 168</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 168 1.00D-06 EigRej= -1.00D+00 NBFU= 168</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= 165 165 165 165 165 MxSgAt= 24 MxSgA2= 24.</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">-666.807778830441</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-666.869391689645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061612859204</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-666.891529423955</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022137734310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-666.654129847412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.237399576544</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.023533222568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.369403375156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.036118396254</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.012585173686</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.039502104243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003383707990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.039669705243</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000167601000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.039686685203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016979960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.039688523464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001838261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.039622693038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000065830426</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.039622857307</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000164269</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.039622945759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.039623093022</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000147263</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.039623120575</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.039623121221</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000647</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.039623121325</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">-667.039623121347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-667.039623121351</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</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">-667.039623121</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.638596282933e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.363750088410e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.128112688261e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=103289188.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      105562 IEndB=      105562 NGot=   402653184 MDV=   301777317</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   301777317 LenY=   301748652</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=  14196 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=    24.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     25 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=111111111111111111111111</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= 402652772 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=103190871.</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= 14196 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 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 0 Test12= 8.04D-15 1.33D-09 XBig12= 6.13D+02 1.39D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 1 Test12= 8.04D-15 1.33D-09 XBig12= 1.52D+02 1.62D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 2 Test12= 8.04D-15 1.33D-09 XBig12= 9.80D-01 1.37D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">72 vectors produced by pass 3 Test12= 8.04D-15 1.33D-09 XBig12= 1.06D-03 2.82D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">59 vectors produced by pass 4 Test12= 8.04D-15 1.33D-09 XBig12= 3.54D-07 4.51D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">12 vectors produced by pass 5 Test12= 8.04D-15 1.33D-09 XBig12= 2.66D-11 4.30D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 8.04D-15 1.33D-09 XBig12= 2.42D-15 3.51D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 361 with 75 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 145.32 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">222.365 2.665 149.222 -3.476 6.880 64.380</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">444.852 18.543 342.806 -13.594 28.210 101.310</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">PT1122.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-25T14:51:20.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="52">-18.80666 -18.76517 -14.02487 -10.03474 -9.98201 -9.97044 -9.96873 -9.95293 -9.95013 -9.94599 -9.93493 -9.93477 -9.93359 -9.92775 -9.90421 -1.00534 -0.94369 -0.89452 -0.79826 -0.76903 -0.72963 -0.70718 -0.69265 -0.63061 -0.61059 -0.57629 -0.56745 -0.52246 -0.50372 -0.49727 -0.46686 -0.44334 -0.43229 -0.41786 -0.41389 -0.40155 -0.39055 -0.38429 -0.37732 -0.36451 -0.35880 -0.34507 -0.33737 -0.33007 -0.32425 -0.31296 -0.29846 -0.25859 -0.25061 -0.24572 -0.23275 -0.22150</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="116">-0.11826 -0.08460 -0.04616 -0.03009 0.04038 0.04363 0.07891 0.09336 0.09656 0.10454 0.10706 0.11474 0.11958 0.12980 0.13602 0.15282 0.16435 0.16681 0.17229 0.17934 0.19334 0.19990 0.20747 0.22358 0.23176 0.23660 0.23998 0.25098 0.25464 0.26300 0.27547 0.29060 0.29644 0.30293 0.31286 0.32836 0.33160 0.33686 0.33851 0.34346 0.35040 0.35299 0.36041 0.36586 0.37231 0.38452 0.38860 0.40300 0.41271 0.42501 0.43044 0.43918 0.44695 0.46953 0.47350 0.48083 0.49363 0.52242 0.53604 0.54834 0.55017 0.58561 0.60160 0.61559 0.64582 0.66853 0.66994 0.71637 0.72618 0.74969 0.76342 0.76612 0.79969 0.81695 0.82822 0.85396 0.89183 0.90601 0.92575 0.93540 0.95476 0.96127 0.96853 1.00077 1.01680 1.06535 1.07375 1.09484 1.09850 1.10849 1.12536 1.14535 1.19056 1.20866 1.27381 1.30650 1.34351 1.44530 1.48330 1.65952 1.73848 22.26374 22.40785 22.49711 22.52172 22.54418 22.55083 22.61074 22.61877 22.65770 22.67342 22.73462 22.75041 31.54419 41.49969 41.55110</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="24">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="24">O O N C C C C C C C C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="24">-0.226476 -0.211479 0.015258 -0.112861 -0.084001 0.117850 0.447910 -0.395539 -0.060078 0.116894 -0.667254 -0.397138 -0.319107 -0.243598 -0.218806 0.255537 0.282216 0.244436 0.229264 0.236251 0.243969 0.270605 0.237368 0.238779</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="15">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="15">O O N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.226476 -0.211479 0.015258 0.142675 -0.084001 0.117850 0.447910 -0.113323 -0.060078 0.116894 0.042698 -0.153169 -0.048502 -0.006230 0.019973</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">-1.96441880e+00 -7.82360059e-01 9.52744367e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.22364755e+02 2.66501841e+00 1.49221760e+02 -3.47558851e+00 6.87971125e+00 6.43799228e+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">-2.7882 -0.0011 -0.0010 -0.0004 3.3715 13.6546 78.0352 91.2189 123.5701</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="66">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="66">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="66">78.0349 91.2187 123.5649 171.9864 202.0770 222.6707 233.6440 299.2358 339.2396 397.5194 410.0746 438.0168 477.7334 519.2530 547.3041 578.3267 603.3644 630.5686 645.4053 684.7493 720.0165 762.5229 772.3084 772.9768 807.0290 861.5150 885.1006 885.9495 944.1027 946.8317 977.1886 1001.8371 1009.2828 1018.3201 1063.7355 1092.1445 1112.9491 1136.4230 1170.1415 1198.6241 1223.9735 1254.5974 1269.4702 1307.2875 1308.1684 1377.0006 1386.9465 1394.6367 1418.0529 1457.3687 1465.0779 1474.3961 1509.8769 1565.9184 1616.9057 1622.7995 1693.3992 3000.6198 3026.3834 3105.0097 3112.4793 3128.4554 3142.2926 3145.7369 3160.1983 3173.7250</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="66">3.7489 5.1001 5.7876 3.3607 1.2486 3.4003 5.9606 4.9020 5.3423 4.0443 4.9818 4.3628 2.9358 7.4292 3.7658 6.7878 7.1659 5.8196 6.7642 5.8398 5.6946 3.8078 1.3999 4.6795 3.1447 5.3592 1.5742 4.2320 4.3467 1.5232 1.4217 1.3403 2.4984 2.1748 1.6346 2.5162 2.3297 2.2001 1.1600 1.5768 1.9600 1.8209 1.8692 2.3739 1.7682 2.1958 1.5859 3.6847 3.3826 1.3986 1.6895 1.1354 4.2951 8.9653 8.1855 6.5431 12.9317 1.0347 1.0852 1.1002 1.1016 1.0876 1.0895 1.0936 1.0949 1.0997</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="66">0.0135 0.0250 0.0521 0.0586 0.0300 0.0993 0.1917 0.2586 0.3622 0.3765 0.4936 0.4932 0.3948 1.1802 0.6646 1.3376 1.5370 1.3633 1.6601 1.6133 1.7394 1.3045 0.4920 1.6473 1.2067 2.3436 0.7266 1.9571 2.2827 0.8045 0.7999 0.7926 1.4995 1.3287 1.0898 1.7683 1.7002 1.6741 0.9358 1.3347 1.7300 1.6887 1.7749 2.3903 1.7828 2.4530 1.7975 4.2225 4.0076 1.7502 2.1366 1.4542 5.7691 12.9525 12.6085 10.1522 21.8487 5.4887 5.8560 6.2493 6.2878 6.2716 6.3381 6.3759 6.4425 6.5262</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="66">4.1657 0.0601 0.1276 2.8801 0.3359 1.0126 7.5069 0.8282 4.5745 1.5474 3.3084 1.1196 11.6583 5.1773 1.9031 4.8261 3.5361 1.4073 2.0656 2.1083 4.6533 4.1239 77.2938 2.1025 12.7777 45.9753 4.8743 7.7994 66.4485 12.4631 11.2174 0.1205 85.0621 9.3442 36.7946 22.8625 16.2502 39.0558 9.5832 6.1251 7.3735 12.3715 17.3789 4.2222 5.5583 10.9152 17.6531 6.4566 2.4931 8.0297 4.7608 8.8972 32.2617 26.4236 80.2292 36.5283 413.1731 14.6440 9.2221 14.0095 23.7950 1.7305 7.4111 1.8329 17.5218 19.7261</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="24">8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
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               <property>
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                        <array dataType="xsd:double" id="a1.25" size="3">0.000499091 -0.001536048 -0.000005281</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000037972 0.000316198 -0.000069158</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000163773 -0.000574419 -0.000493359</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000083794 -0.000653389 0.000228254</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000363453 0.000433391 -0.000216176</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000069802 -0.000223012 0.000034177</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000206024 -0.000242796 -0.000013146</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">-0.000121463 0.000294968 -0.000010848</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000989754 0.001264083 0.000282876</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000220869 0.000414846 0.000550273</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000382890 -0.000175811 0.000018672</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000344556 0.000061841 -0.000022775</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000148769 0.000340745 -0.000018299</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000241106 -0.000340389 0.000047017</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000105404 0.000136741 0.000037274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">-0.000042943 -0.000016456 0.000012835</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">-0.000038119 -0.000032950 -0.000081880</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">-0.000043199 -0.000057679 -0.000034399</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000077297 -0.000027021 -0.000133289</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">-0.000021952 -0.000002385 0.000002417</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000016331 0.000001268 0.000000829</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">-0.000002283 -0.000024843 0.000008455</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">0.000005711 0.000022782 0.000000403</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.973492"
                        y3="2.2885"
                        z3="-0.046002"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.151375"
                        y3="-1.407156"
                        z3="0.22657"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-2.382333"
                        y3="-1.247457"
                        z3="0.305132"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-0.973864"
                        y3="-0.685881"
                        z3="0.194782"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-1.045685"
                        y3="0.73235"
                        z3="0.043463"/>
                  <atom elementType="C"
                        id="a7"
                        x3="1.365509"
                        y3="0.770833"
                        z3="-0.055402"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.1213"
                        y3="1.481034"
                        z3="-0.0817"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.338116"
                        y3="-0.680012"
                        z3="0.100727"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-2.467747"
                        y3="1.156585"
                        z3="0.053391"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.763145"
                        y3="-2.245729"
                        z3="-0.793987"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.630569"
                        y3="1.43306"
                        z3="-0.175947"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.572638"
                        y3="-1.398677"
                        z3="0.128156"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.819912"
                        y3="0.702048"
                        z3="-0.145586"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.789605"
                        y3="-0.721151"
                        z3="0.007363"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-2.562701"
                        y3="-1.678105"
                        z3="1.307259"/>
                  <atom elementType="H"
                        id="a17"
                        x3="0.091104"
                        y3="2.57029"
                        z3="-0.196853"/>
                  <atom elementType="H"
                        id="a18"
                        x3="-3.813137"
                        y3="-2.560302"
                        z3="-0.676812"/>
                  <atom elementType="H"
                        id="a19"
                        x3="-2.636159"
                        y3="-1.795042"
                        z3="-1.792851"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-2.108422"
                        y3="-3.131622"
                        z3="-0.718479"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.649965"
                        y3="2.523081"
                        z3="-0.292536"/>
                  <atom elementType="H"
                        id="a22"
                        x3="2.524662"
                        y3="-2.485263"
                        z3="0.246213"/>
                  <atom elementType="H"
                        id="a23"
                        x3="4.783072"
                        y3="1.214793"
                        z3="-0.238787"/>
                  <atom elementType="H"
                        id="a24"
                        x3="4.731065"
                        y3="-1.280605"
                        z3="0.029575"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a4" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a4 a5" order="S"/>
                  <bond atomRefs2="a4 a16" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a17" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a19" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a21" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a23" order="S"/>
                  <bond atomRefs2="a15 a24" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">190.13389999999993</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H9NO2/c1-7-11-9(12(14)15-7)6-8-4-2-3-5-10(8)13-11/h2-7H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:11,14,15,12,13,8,4,7,6,9,5,10,3,2,1/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.2,14.1/rA:24OO1N2CC3C3C3C3C3C3CC3C3C3C3HHHHHHHHH/rB:;;s1;s3s4;s5;;s6s7;s3s7;s1s2s6;s4;s7;s9;s12;s13s14;s4;s8;s11;s11;s11;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
