<?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-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000276696</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-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="3.51303"
                        y3="-1.09188"
                        z3="-0.45467"/>
                  <atom elementType="O"
                        id="a2"
                        x3="2.95521"
                        y3="3.01193"
                        z3="0.83777"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.62556"
                        y3="-2.29616"
                        z3="0.19018"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.26381"
                        y3="-2.10115"
                        z3="0.31029"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.22019"
                        y3="-0.08116"
                        z3="-0.47551"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.45418"
                        y3="1.16089"
                        z3="0.37871"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.02943"
                        y3="-0.86426"
                        z3="-0.05489"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.32488"
                        y3="-1.13822"
                        z3="-0.27197"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.38188"
                        y3="-0.30472"
                        z3="-0.05726"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.71275"
                        y3="1.92254"
                        z3="-0.05755"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.72879"
                        y3="0.70826"
                        z3="-0.96841"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.34125"
                        y3="-0.7815"
                        z3="0.85341"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.02031"
                        y3="1.23908"
                        z3="-0.9612"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.63053"
                        y3="-0.24374"
                        z3="0.85381"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-3.97168"
                        y3="0.76667"
                        z3="-0.05047"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.16764"
                        y3="0.18292"
                        z3="-1.55941"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.5488"
                        y3="0.8883"
                        z3="1.45228"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.56394"
                        y3="1.82031"
                        z3="0.32795"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.63144"
                        y3="1.30497"
                        z3="0.04741"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.64043"
                        y3="2.29981"
                        z3="-1.09154"/>
                  <atom elementType="H"
                        id="a21"
                        x3="2.01375"
                        y3="-3.19729"
                        z3="0.44932"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.9988"
                        y3="1.07503"
                        z3="-1.68753"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.07747"
                        y3="-1.57499"
                        z3="1.55536"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.28846"
                        y3="2.02183"
                        z3="-1.66974"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.37163"
                        y3="-0.61579"
                        z3="1.56075"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-4.9777"
                        y3="1.18402"
                        z3="-0.04798"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.24615"
                        y3="3.68049"
                        z3="0.77249"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
               </bondArray>
               <formula concise="C11H12N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.1298999999999</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/C11H12N2O2/c14-7-6-9-10(12-13-11(9)15)8-4-2-1-3-5-8/h1-5,9,13-14H,6-7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,11,12,6,10,9,5,7,8,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.2,15.1/rA:27O1ONN2CCC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;;s5;s4s5;s1s3s5;s7;s2s6;s9;s9;s11;s12;s13s14;s5;s6;s6;s10;s10;s3;s11;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8345.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=000276696.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p 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">000276696</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 2 3 3 3 4 5 5 5 5 6 6 6 7 9 9 10 10 11 11 12 12 13 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">8 10 27 4 8 21 7 6 7 8 16 10 17 18 9 11 12 19 20 13 22 14 23 15 24 15 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.203 1.4308 0.9767 1.3809 1.4295 1.0148 1.3226 1.5255 1.5335 1.5424 1.1168 1.5344 1.1117 1.109 1.4636 1.4059 1.4061 1.1119 1.103 1.3964 1.0884 1.3969 1.0918 1.3992 1.0893 1.3982 1.0897 1.0892</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="47">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">10 4 4 8 3 6 6 6 7 7 8 5 5 5 10 10 17 4 4 5 1 1 3 7 7 11 2 2 2 6 6 19 9 9 13 9 9 14 11 11 15 12 12 15 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">27 8 21 21 7 7 8 16 8 16 16 10 17 18 17 18 18 5 9 9 3 5 5 11 12 12 6 19 20 19 20 20 13 22 22 14 23 23 15 24 24 15 25 25 14 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="47">110.8742 113.338 118.7125 127.9301 109.0685 112.7788 111.9773 110.986 101.388 110.4015 108.8929 111.762 110.7427 109.5946 109.0548 110.503 104.9713 111.8779 124.2526 123.8695 124.2958 131.3694 104.325 120.2979 119.9864 119.7156 109.8171 102.9328 109.7113 112.0338 112.4893 109.4274 119.9186 120.3652 119.7132 119.9584 119.8694 120.1716 120.2585 119.833 119.9082 120.211 119.765 120.0238 119.9369 120.0106 120.0523</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="69">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="69">27 27 27 8 21 4 4 21 21 3 3 7 7 7 8 8 8 16 16 16 6 6 8 8 16 16 6 6 7 7 16 16 5 5 5 17 17 17 18 18 18 4 4 5 5 7 7 12 12 7 7 11 11 9 9 22 22 9 9 23 23 11 11 24 24 12 12 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="69">2 2 2 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="69">10 10 10 4 4 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 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="69">6 19 20 7 7 1 5 1 5 5 9 10 17 18 10 17 18 10 17 18 4 9 4 9 4 9 1 3 1 3 1 3 2 19 20 2 19 20 2 19 20 11 12 11 12 13 22 13 22 14 23 14 23 15 24 15 24 15 25 15 25 14 26 14 26 13 26 13 26</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="69">-66.0039 174.5307 58.1214 0.4633 178.9885 -179.5102 -0.5381 2.1297 -178.8982 -0.1691 179.9139 179.7343 57.9261 -57.4169 66.1308 -55.6773 -171.0203 -55.7924 -177.6006 67.0564 -120.0577 59.8596 -0.1485 179.7689 115.1493 -64.9334 -60.2673 120.8643 179.2563 0.3879 62.8471 -116.0213 -175.163 -61.4296 62.3433 -52.3881 61.3454 -174.8818 62.5068 176.2402 -59.9869 -150.8877 29.0302 29.2051 -150.877 -179.8186 0.8076 0.2633 -179.1105 179.7741 -0.5276 -0.3075 179.3908 -0.0111 -179.8195 179.3668 -0.4416 0.0995 179.9833 -179.5979 0.286 -0.1981 179.9624 179.6101 -0.2293 0.1537 179.9931 -179.7299 0.1095</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="69">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">154</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">162</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">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 6555 NPrTT= 33762 LenC2= 6039 LenP2D= 20523.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 174 RedAO= T EigKep= 9.32D-04 NBF= 174</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 9 out of a maximum of 154</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="75">0.00312 0.00339 0.00558 0.00888 0.01070 0.01173 0.01365 0.01755 0.01966 0.02041 0.02074 0.02102 0.02106 0.02114 0.02120 0.02122 0.02269 0.03218 0.03625 0.04451 0.04870 0.05044 0.05649 0.05956 0.07144 0.08414 0.11788 0.12210 0.13762 0.13983 0.15949 0.15982 0.15997 0.16000 0.16008 0.16052 0.16603 0.19743 0.21695 0.21858 0.22000 0.22051 0.23429 0.23666 0.24992 0.25453 0.26213 0.27866 0.28601 0.29300 0.30066 0.31814 0.32413 0.32442 0.32795 0.33245 0.34538 0.34659 0.34867 0.34901 0.34981 0.35073 0.37338 0.41542 0.41625 0.43118 0.44672 0.45004 0.45377 0.45612 0.45884 0.48457 0.52107 0.58511 0.90215</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.42461429D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00070989 0.00000035</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000028 0.00000015</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="144">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="144">2.37766 2.77632 1.87284 2.66861 2.64661 1.92527 2.52561 2.94948 2.88353 2.92582 2.09426 2.91566 2.08918 2.09407 2.77620 2.68969 2.69274 2.07923 2.10331 2.66669 2.07157 2.65941 2.06834 2.67113 2.07022 2.67808 2.07029 2.07011 1.90609 2.00737 2.07103 2.20446 1.86098 1.98780 1.93847 1.90228 1.77791 1.94981 1.90391 1.96136 1.91833 1.89734 1.90254 1.91601 1.86585 1.96272 2.11727 2.20319 2.20530 2.26361 1.81391 2.10773 2.10247 2.07291 1.94227 1.83452 1.93881 1.93389 1.92154 1.89065 2.10425 2.09566 2.08297 2.10279 2.07118 2.10922 2.09814 2.09061 2.09442 2.10058 2.08972 2.09288 2.08769 2.09752 2.09797 -1.08422 3.10457 1.06345 -0.01530 -3.13132 -3.12168 0.04659 -0.00794 -3.12285 -0.02530 3.11913 -3.02353 1.13762 -0.89907 1.26459 -0.85744 -2.89413 -0.83345 -2.95549 1.29102 -2.03744 1.10114 0.05097 -3.09364 2.08108 -1.06352 -1.04533 2.06834 3.11499 -0.05452 1.05175 -2.11776 -3.11672 -1.08220 1.00893 -0.98570 1.04882 3.13995 1.05268 3.08719 -1.10486 -2.89192 0.23705 0.25293 -2.90128 3.13170 0.01628 0.00252 -3.11290 -3.13207 0.01158 -0.00284 3.14080 0.00093 -3.13437 3.11654 -0.01876 -0.00027 -3.13893 3.13922 0.00057 -0.00407 3.13934 3.13122 -0.00856 0.00375 -3.13966 -3.14079 -0.00101</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="144">0.00005 -0.00001 0.00005 -0.00010 0.00002 0.00000 -0.00001 0.00006 -0.00003 0.00002 -0.00001 0.00004 -0.00001 -0.00001 0.00003 0.00002 0.00001 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00005 -0.00004 0.00007 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00005 0.00004 0.00002 -0.00003 0.00005 -0.00003 0.00003 0.00000 -0.00003 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00002 -0.00002 -0.00003 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -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 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="144">-0.00009 -0.00007 -0.00001 -0.00006 0.00023 0.00002 -0.00005 0.00003 0.00005 0.00008 -0.00006 0.00006 0.00001 0.00003 0.00004 0.00004 0.00004 -0.00002 0.00003 0.00007 0.00002 0.00007 0.00001 0.00006 0.00002 0.00006 0.00002 0.00002 -0.00008 -0.00001 -0.00001 0.00002 0.00008 -0.00010 -0.00008 0.00003 0.00006 0.00002 0.00007 0.00005 -0.00005 0.00000 -0.00003 0.00005 -0.00002 -0.00004 0.00012 -0.00008 0.00003 0.00006 -0.00010 0.00001 -0.00001 0.00000 0.00007 -0.00004 0.00004 -0.00002 -0.00006 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00019 0.00020 0.00019 -0.00005 -0.00022 -0.00027 0.00008 -0.00009 0.00026 -0.00001 0.00019 -0.00002 0.00002 0.00007 0.00002 0.00006 0.00011 -0.00005 -0.00001 0.00005 0.00017 -0.00005 0.00006 -0.00016 0.00018 -0.00004 0.00018 -0.00020 0.00029 -0.00008 0.00021 -0.00016 0.00038 0.00036 0.00032 0.00032 0.00030 0.00026 0.00031 0.00029 0.00025 0.00010 0.00018 0.00033 0.00041 0.00006 0.00006 -0.00002 -0.00002 -0.00005 -0.00008 0.00003 0.00000 0.00001 0.00002 0.00001 0.00002 -0.00003 0.00000 0.00000 0.00003 -0.00001 -0.00002 -0.00002 -0.00003 0.00002 0.00003 -0.00001 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="144">0.00003 0.00001 0.00013 -0.00025 0.00003 -0.00001 -0.00003 0.00027 -0.00013 0.00005 -0.00004 0.00009 -0.00003 -0.00006 0.00002 0.00003 0.00001 -0.00003 0.00010 -0.00004 0.00001 -0.00005 -0.00001 -0.00005 -0.00001 -0.00003 -0.00002 -0.00001 0.00004 -0.00001 0.00026 -0.00025 0.00017 -0.00035 -0.00016 -0.00012 0.00011 0.00056 -0.00002 -0.00016 0.00002 -0.00022 0.00022 -0.00007 0.00023 -0.00015 0.00010 0.00005 -0.00011 0.00022 -0.00011 0.00011 -0.00002 -0.00009 0.00016 0.00004 0.00019 -0.00017 -0.00009 -0.00013 0.00005 -0.00005 0.00000 0.00005 -0.00010 0.00005 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00167 0.00177 0.00180 -0.00023 -0.00004 0.00006 0.00000 -0.00014 -0.00020 0.00037 -0.00061 -0.00080 -0.00098 -0.00114 -0.00061 -0.00079 -0.00096 -0.00041 -0.00059 -0.00076 -0.00006 0.00097 -0.00036 0.00067 -0.00008 0.00095 -0.00029 -0.00023 0.00014 0.00019 -0.00054 -0.00049 -0.00005 -0.00001 -0.00033 0.00002 0.00006 -0.00026 0.00038 0.00043 0.00010 0.00056 0.00017 -0.00055 -0.00095 -0.00030 -0.00016 0.00009 0.00023 0.00022 0.00027 -0.00017 -0.00012 0.00004 0.00008 -0.00011 -0.00006 0.00013 0.00003 0.00008 -0.00001 -0.00008 0.00002 -0.00013 -0.00002 0.00000 -0.00011 0.00009 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="144">-0.00007 -0.00006 0.00012 -0.00031 0.00026 0.00001 -0.00007 0.00030 -0.00008 0.00013 -0.00010 0.00015 -0.00002 -0.00003 0.00006 0.00007 0.00005 -0.00005 0.00013 0.00003 0.00003 0.00002 0.00000 0.00001 0.00002 0.00003 0.00001 0.00002 -0.00004 -0.00002 0.00025 -0.00023 0.00025 -0.00045 -0.00024 -0.00008 0.00017 0.00058 0.00005 -0.00011 -0.00004 -0.00021 0.00019 -0.00003 0.00021 -0.00019 0.00022 -0.00003 -0.00008 0.00028 -0.00020 0.00012 -0.00003 -0.00010 0.00023 0.00000 0.00022 -0.00020 -0.00015 -0.00012 0.00005 -0.00004 -0.00001 0.00006 -0.00009 0.00003 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00186 0.00197 0.00199 -0.00028 -0.00025 -0.00022 0.00008 -0.00023 0.00006 0.00036 -0.00041 -0.00082 -0.00096 -0.00107 -0.00059 -0.00074 -0.00085 -0.00045 -0.00060 -0.00071 0.00010 0.00092 -0.00030 0.00051 0.00010 0.00092 -0.00011 -0.00043 0.00043 0.00012 -0.00033 -0.00065 0.00033 0.00035 -0.00002 0.00034 0.00036 0.00000 0.00069 0.00071 0.00035 0.00066 0.00034 -0.00022 -0.00054 -0.00024 -0.00010 0.00007 0.00021 0.00017 0.00019 -0.00014 -0.00012 0.00004 0.00011 -0.00010 -0.00004 0.00010 0.00004 0.00008 0.00001 -0.00009 0.00001 -0.00015 -0.00006 0.00001 -0.00008 0.00008 -0.00001</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="144">2.37759 2.77626 1.87297 2.66830 2.64687 1.92528 2.52553 2.94978 2.88346 2.92595 2.09416 2.91581 2.08916 2.09404 2.77626 2.68976 2.69279 2.07919 2.10344 2.66672 2.07160 2.65944 2.06835 2.67114 2.07024 2.67811 2.07030 2.07012 1.90605 2.00735 2.07128 2.20423 1.86123 1.98735 1.93823 1.90220 1.77808 1.95039 1.90396 1.96125 1.91829 1.89713 1.90273 1.91599 1.86606 1.96253 2.11749 2.20317 2.20522 2.26388 1.81371 2.10785 2.10244 2.07282 1.94250 1.83452 1.93903 1.93369 1.92139 1.89054 2.10430 2.09562 2.08297 2.10285 2.07109 2.10924 2.09815 2.09060 2.09442 2.10057 2.08973 2.09288 2.08767 2.09752 2.09800 -1.08237 3.10654 1.06544 -0.01558 -3.13157 -3.12190 0.04667 -0.00817 -3.12279 -0.02495 3.11872 -3.02435 1.13665 -0.90014 1.26400 -0.85818 -2.89497 -0.83390 -2.95609 1.29031 -2.03734 1.10206 0.05067 -3.09312 2.08118 -1.06261 -1.04544 2.06791 3.11543 -0.05440 1.05142 -2.11841 -3.11639 -1.08185 1.00891 -0.98535 1.04918 3.13995 1.05337 3.08791 -1.10451 -2.89126 0.23740 0.25271 -2.90182 3.13146 0.01618 0.00259 -3.11269 -3.13190 0.01177 -0.00299 3.14068 0.00097 -3.13427 3.11644 -0.01880 -0.00017 -3.13889 3.13930 0.00058 -0.00416 3.13934 3.13107 -0.00862 0.00376 -3.13974 -3.14071 -0.00103</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">0.000100 0.000020 0.003602 0.000710</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">-2.596832e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="28">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="28">1 2 2 3 3 3 4 5 5 5 5 6 6 6 7 9 9 10 10 11 11 12 12 13 13 14 14 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="28">8 10 27 4 8 21 7 6 7 8 16 10 17 18 9 11 12 19 20 13 22 14 23 15 24 15 25 26</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="28">1.2582 1.4692 0.9911 1.4122 1.4005 1.0188 1.3365 1.5608 1.5259 1.5483 1.1082 1.5429 1.1055 1.1081 1.4691 1.4233 1.4249 1.1003 1.113 1.4112 1.0962 1.4073 1.0945 1.4135 1.0955 1.4172 1.0956 1.0955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="28">-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 =    0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="47">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="47">10 4 4 8 3 6 6 6 7 7 8 5 5 5 10 10 17 4 4 5 1 1 3 7 7 11 2 2 2 6 6 19 9 9 13 9 9 14 11 11 15 12 12 15 13 13 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="47">2 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="47">27 8 21 21 7 7 8 16 8 16 16 10 17 18 17 18 18 5 9 9 3 5 5 11 12 12 6 19 20 19 20 20 13 22 22 14 23 23 15 24 24 15 25 25 14 26 26</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="47">109.2112 115.0138 118.6613 126.3064 106.6262 113.8926 111.0664 108.9928 101.8667 111.7159 109.0858 112.3777 109.912 108.7095 109.0074 109.7795 106.9055 112.4554 121.3106 126.2337 126.3546 129.6951 103.9296 120.7643 120.4627 118.7692 111.2839 105.1103 111.0854 110.8035 110.096 108.3265 120.5649 120.0727 119.3456 120.4807 118.67 120.8491 120.2146 119.7829 120.0016 120.3543 119.7323 119.9132 119.6158 120.1793 120.2049</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="47">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="68">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="68">27 27 27 8 21 4 4 21 21 3 3 7 7 7 8 8 8 16 16 16 6 6 8 8 16 16 6 6 7 7 16 16 5 5 5 17 17 17 18 18 18 4 4 5 5 7 7 12 12 7 7 11 11 9 9 22 22 9 9 23 23 11 11 24 24 12 12 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="68">2 2 2 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="68">10 10 10 4 4 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 11 11 11 11 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="68">6 19 20 7 7 1 5 1 5 5 9 10 17 18 10 17 18 10 17 18 4 9 4 9 4 9 1 3 1 3 1 3 2 19 20 2 19 20 2 19 20 11 12 11 12 13 22 13 22 14 23 14 23 15 24 15 24 15 25 15 25 14 26 14 26 13 26 13</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="68">-62.1215 177.8787 60.9312 -0.8766 -179.4113 -178.8592 2.6693 -0.4548 -178.9263 -1.4498 178.7131 -173.2355 65.1806 -51.5126 72.4559 -49.128 -165.8212 -47.7531 -169.337 73.9697 -116.7368 63.0907 2.9202 -177.2524 119.2371 -60.9355 -59.893 118.5072 178.4759 -3.124 60.2609 -121.339 -178.5747 -62.0057 57.8074 -56.4762 60.0929 179.906 60.314 176.8831 -63.3038 -165.695 13.5821 14.4917 -166.2313 179.4334 0.9329 0.1443 -178.3562 -179.4542 0.6634 -0.1629 179.9548 0.0532 -179.5864 178.5645 -1.0751 -0.0156 -179.8472 179.8641 0.0325 -0.2331 179.8709 179.4056 -0.4903 0.2147 -179.8893 -179.954</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="68">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="3.513028"
                                 y3="-1.091881"
                                 z3="-0.454674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.955206"
                                 y3="3.011932"
                                 z3="0.837774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.625558"
                                 y3="-2.296164"
                                 z3="0.190178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.263806"
                                 y3="-2.10115"
                                 z3="0.31029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.220188"
                                 y3="-0.081159"
                                 z3="-0.475505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.454175"
                                 y3="1.160894"
                                 z3="0.378713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.029429"
                                 y3="-0.864257"
                                 z3="-0.054893">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.324879"
                                 y3="-1.13822"
                                 z3="-0.271974">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.38188"
                                 y3="-0.304717"
                                 z3="-0.057261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.712748"
                                 y3="1.922544"
                                 z3="-0.057547">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.728791"
                                 y3="0.708257"
                                 z3="-0.968409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.341248"
                                 y3="-0.781502"
                                 z3="0.853413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.020314"
                                 y3="1.23908"
                                 z3="-0.961204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.63053"
                                 y3="-0.243744"
                                 z3="0.853808">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.971683"
                                 y3="0.766672"
                                 z3="-0.050474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.167644"
                                 y3="0.182923"
                                 z3="-1.559405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.5488"
                                 y3="0.888295"
                                 z3="1.452284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.563939"
                                 y3="1.820314"
                                 z3="0.32795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.631444"
                                 y3="1.304967"
                                 z3="0.047407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.640425"
                                 y3="2.299809"
                                 z3="-1.091538">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="2.013752"
                                 y3="-3.197287"
                                 z3="0.449317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.998804"
                                 y3="1.075032"
                                 z3="-1.687526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.077472"
                                 y3="-1.574991"
                                 z3="1.555362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.288456"
                                 y3="2.02183"
                                 z3="-1.669744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.37163"
                                 y3="-0.615786"
                                 z3="1.560752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-4.977701"
                                 y3="1.18402"
                                 z3="-0.047982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.246147"
                                 y3="3.680487"
                                 z3="0.772489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                        </bondArray>
                        <formula concise="C11H12N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.1298999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H12N2O2/c14-7-6-9-10(12-13-11(9)15)8-4-2-1-3-5-8/h1-5,9,13-14H,6-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,11,12,6,10,9,5,7,8,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.2,15.1/rA:27O1ONN2CCC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;;s5;s4s5;s1s3s5;s7;s2s6;s9;s9;s11;s12;s13s14;s5;s6;s6;s10;s10;s3;s11;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9213920 0.3820573 0.2949349</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
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                            size="174">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  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|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="174">1.13243 0.85923 0.97356 0.82613 1.07971 1.28491 1.05190 0.18832 0.42618 0.35700 1.13230 0.85953 0.94494 0.89050 1.18416 1.05505 1.22166 0.41135 0.26968 0.45026 1.15924 0.83105 0.83806 0.71647 0.90695 1.01856 1.15591 0.10469 0.23317 0.44466 1.15993 0.83010 0.90152 0.78342 0.89043 1.06555 0.90216 0.02842 0.18175 0.26861 1.17421 0.81404 0.71850 0.65715 0.86179 0.89027 0.91673 0.05971 0.08549 0.20631 1.17429 0.81412 0.72791 0.63440 0.90451 0.85937 0.90510 0.11294 0.11726 0.17017 1.17434 0.81386 0.76216 0.41673 0.92081 0.85020 0.80622 -0.06380 0.04912 0.22199 1.17453 0.81396 0.79282 0.22476 0.89411 0.85252 0.75128 0.07847 0.10807 0.14572 1.17431 0.81385 0.75701 0.41321 0.89765 0.86482 0.86730 -0.10206 -0.00879 -0.08159 1.17437 0.81424 0.74346 0.60835 0.93710 0.80554 0.85623 0.16527 0.12577 0.12099 1.17434 0.81398 0.75148 0.54605 0.92593 0.84725 0.85976 0.11521 0.17616 0.19571 1.17436 0.81399 0.75407 0.54748 0.90917 0.85554 0.85993 0.07047 0.20520 0.20397 1.17438 0.81410 0.75484 0.51431 0.90883 0.85432 0.86006 -0.00252 0.20477 0.16000 1.17439 0.81410 0.75538 0.51967 0.92061 0.84337 0.85765 0.07997 0.11023 0.15333 1.17439 0.81413 0.75676 0.52038 0.92819 0.84503 0.84514 0.15037 0.12392 0.08166 0.50272 0.23054 0.50728 0.24882 0.51236 0.26061 0.50894 0.22262 0.51922 0.29833 0.48895 0.17313 0.52120 0.23721 0.51442 0.21952 0.51884 0.24789 0.51844 0.24641 0.51846 0.24486 0.49752 0.17125</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.9530 1.0234 -0.8241</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.1657</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-101.2481 -82.1131 -86.2414</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.8502 -3.1340 -7.9060</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-11.3806 7.7544 3.6262 -8.8502 -3.1340 -7.9060</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-138.9480 -15.1756 -6.0552 -0.6178 -19.0726 5.6359 -7.2479 -6.9261 -4.3061 -7.5869</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3411.8778 -1055.8113 -304.8600 -147.0004 -57.5250 -131.7940 -12.1574 -14.0811 -1.9691 -811.1153 -603.7711 -255.4497 -97.0459 -7.4864 -18.8233</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="3.54837"
                                 y3="-1.174911"
                                 z3="-0.446181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.064102"
                                 y3="3.142714"
                                 z3="0.602121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.60665"
                                 y3="-2.271924"
                                 z3="0.366197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.216853"
                                 y3="-2.061569"
                                 z3="0.501946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.234866"
                                 y3="-0.118523"
                                 z3="-0.425812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.565485"
                                 y3="1.169264"
                                 z3="0.391736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.031663"
                                 y3="-0.834486"
                                 z3="0.034266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.313293"
                                 y3="-1.207958"
                                 z3="-0.208351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.396918"
                                 y3="-0.293141"
                                 z3="-0.00165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.752242"
                                 y3="1.954803"
                                 z3="-0.204145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.699192"
                                 y3="0.869663"
                                 z3="-0.764782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.44733"
                                 y3="-0.934101"
                                 z3="0.716852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.014514"
                                 y3="1.379167"
                                 z3="-0.805828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.757595"
                                 y3="-0.422417"
                                 z3="0.673487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.048428"
                                 y3="0.738173"
                                 z3="-0.086013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.192028"
                                 y3="0.139085"
                                 z3="-1.502841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.800393"
                                 y3="0.900963"
                                 z3="1.438189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.664718"
                                 y3="1.814127"
                                 z3="0.418842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.670012"
                                 y3="1.348125"
                                 z3="-0.187924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.535244"
                                 y3="2.233018"
                                 z3="-1.259761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.996982"
                                 y3="-3.164979"
                                 z3="0.662948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.913111"
                                 y3="1.3641"
                                 z3="-1.347297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.213219"
                                 y3="-1.828595"
                                 z3="1.302555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.2342"
                                 y3="2.271069"
                                 z3="-1.402818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.555378"
                                 y3="-0.923548"
                                 z3="1.232634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.06886"
                                 y3="1.135412"
                                 z3="-0.116589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.282971"
                                 y3="3.752666"
                                 z3="0.599822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                        </bondArray>
                        <formula concise="C11H12N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.1298999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H12N2O2/c14-7-6-9-10(12-13-11(9)15)8-4-2-1-3-5-8/h1-5,9,13-14H,6-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,11,12,6,10,9,5,7,8,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.2,15.1/rA:27O1ONN2CCC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;;s5;s4s5;s1s3s5;s7;s2s6;s9;s9;s11;s12;s13s14;s5;s6;s6;s10;s10;s3;s11;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 4.469377 0.000000 2.373536 5.612319 0.000000 3.575488 5.933078 1.412167 0.000000 2.543358 3.877940 2.324357 2.381704 0.000000 3.182623 2.486889 3.441529 3.502747 1.560798 0.000000 3.628134 5.071917 2.204649 1.336495 1.525900 2.587215 0.000000 1.258201 4.488755 1.400526 2.372390 1.548278 2.563300 2.386874 0.000000 5.042916 5.663068 3.615566 2.446467 2.671459 3.327043 1.469103 3.826916 0.000000 3.238442 1.469168 4.416207 4.801875 2.578807 1.542898 3.948050 3.193078 4.723323 0.000000 5.640806 5.451986 4.698646 3.723969 3.114499 3.476408 2.514607 4.552599 1.423324 4.615962 0.000000 6.112206 6.856345 4.283397 2.900903 3.940738 4.542305 2.512229 4.857420 1.424935 6.019098 2.451227 0.000000 7.051533 6.483980 6.004937 4.898027 4.521584 4.738630 3.808335 5.952792 2.461693 5.826564 1.411153 2.826917 0.000000 7.429471 7.697454 5.682450 4.302613 5.121082 5.563094 3.802759 6.184691 2.458723 6.985656 2.824024 1.407301 2.446681 0.000000 7.842254 7.539457 6.422234 5.135842 5.363076 5.650673 4.315335 6.653863 2.846266 6.909649 2.448862 2.450430 1.413501 1.417178 0.000000 2.897493 4.117925 3.078665 3.132573 1.108236 2.188643 2.192705 2.178868 3.023745 2.723547 3.072072 4.395872 4.440566 5.436033 5.461564 0.000000 3.303866 2.705812 3.354686 3.487226 2.198562 1.105546 2.887769 2.724282 3.704297 2.171141 4.135354 4.683048 5.333631 5.764315 6.046354 3.098423 0.000000 4.242412 2.748777 4.193545 3.902372 2.184868 1.108136 2.765501 3.499167 2.977875 2.183038 2.807320 4.162500 3.902019 4.962240 4.860689 2.603207 1.778397 0.000000 2.539134 2.052278 4.203482 4.901657 2.852645 2.190212 4.302971 2.893901 5.329374 1.100283 5.421258 6.591589 6.713096 7.684152 7.743173 3.054699 2.517871 3.101147 0.000000 3.647234 2.138654 4.878578 5.188644 2.813574 2.190764 4.203938 3.604864 4.840064 1.113022 4.475956 6.226049 5.633376 7.098493 6.852516 2.499575 3.097307 2.547949 1.794316 0.000000 2.756328 6.397611 1.018806 2.100547 3.323719 4.364104 3.153068 2.165443 4.495298 5.247325 5.654949 4.973091 6.922547 6.374709 7.234813 4.031802 4.143854 5.160040 4.887854 5.755424 0.000000 5.211852 4.773041 4.744041 4.053606 2.767871 3.034079 2.742161 4.280463 2.188900 3.884654 1.096228 3.449097 2.170095 3.919988 3.436980 2.440587 3.916189 2.410667 4.727517 3.557223 5.746502 0.000000 6.056508 7.283861 3.957867 2.569144 4.219110 4.908702 2.712194 4.812208 2.173687 6.421841 3.437834 1.094521 3.921363 2.181321 3.447377 4.830913 4.855714 4.725769 6.850217 6.753522 4.463274 4.348022 0.000000 7.667671 6.666944 6.870373 5.857443 5.161128 5.241314 4.686781 6.656205 3.451673 6.113454 2.174231 3.922407 1.095512 3.440909 2.178695 4.913944 5.941013 4.327678 7.070780 5.771342 7.821973 2.492615 5.016840 0.000000 8.279634 8.659590 6.367058 4.960160 6.076630 6.523184 4.680600 7.023957 3.449165 7.984393 3.919576 2.170255 3.439780 1.095552 2.181088 6.453269 6.615657 5.950338 8.650752 8.151862 6.948524 5.015524 2.511913 4.347033 0.000000 8.927647 8.407787 7.510357 6.208223 6.434667 6.653877 5.410786 7.745708 3.941717 7.864395 3.441721 3.442372 2.180552 2.184140 1.095452 6.489459 7.046910 5.798384 8.741752 7.767495 8.308259 4.340184 4.353618 2.511988 2.514633 0.000000 5.193878 0.991067 6.066933 6.171203 4.139633 2.689248 5.169076 5.026118 5.501991 2.024572 5.102105 6.659972 5.972663 7.343377 7.045860 4.320800 3.011304 2.531685 2.885523 2.414751 6.923842 4.439759 7.201391 6.053500 8.308456 7.836625 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9060396 0.3742710 0.2820494</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= 170 170 170 171 171 MxSgAt= 27 MxSgA2= 27.</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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= 6555 NPrTT= 33762 LenC2= 6017 LenP2D= 20393.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 174 RedAO= T EigKep= 9.36D-04 NBF= 174</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 171 171 172 172 172 MxSgAt= 27 MxSgA2= 27.</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">-685.129969979118</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.024857070086</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.105112909032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.330638725136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.305781655050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.357132341096</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.026493615960</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.401908521047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044776179951</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.407044917629</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005136396582</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.407556021242</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000511103613</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.407653768413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000097747171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.407665058755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011290343</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.407559097790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000105960966</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.407558684625</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000413165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.407559476420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000791795</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.407559536862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000060442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.407559566545</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000029683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.407559568477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001932</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.407559568529</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.407559568552</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.407559568563</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">-685.407559569</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">6.827656788114e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.483143885224e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.172810763014e+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=118699045.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      111520 IEndB=      111520 NGot=   939524096 MDV=   823504652</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   823504652 LenY=   823473935</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  15225 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-1.55523426e+00 4.02628753e-01 -3.24228604e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="27">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="27">8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.078869324 0.007835746 -0.012476530</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013767760 0.015788619 0.017469908</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006173917 0.015998435 -0.004242545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022685965 -0.010821344 0.009268649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010537442 -0.013811078 -0.006190699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001244038 0.005937901 0.004745209</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009871876 0.008507902 -0.008616502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.067110592 -0.020460953 0.009644797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012267659 -0.010697755 0.002515731</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008229119 -0.009125197 0.002285384</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003367660 0.005080738 -0.002997502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003322636 -0.007256567 0.006395512</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002026159 0.007783198 -0.007077537</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004820675 -0.006065707 0.007419415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010744568 0.005385022 -0.001083461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002623196 0.000077950 0.005077460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002299782 -0.000388862 -0.003597379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000676166 0.000871292 -0.002287937</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008522334 -0.000320093 -0.005265201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002173471 -0.004276267 -0.007741288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003433896 -0.001835781 0.000054265</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003462503 0.001292949 -0.003474158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002338209 -0.001081895 0.000704907</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001150129 0.002970335 -0.002882652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002749855 -0.001162438 0.002708705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004009192 0.001853370 0.000004685</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008772087 0.007920479 -0.000361236</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.078869324</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013746762</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-685.419095374934</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.419111352341</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015977407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.419107272642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000004079699</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.419112147199</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004874558</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.419112305310</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000158110</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.419112312416</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000007107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.419112315084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002668</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.419112315255</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.419112315257</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.419112315261</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">-685.419112315</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">6.821293049172e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.461394845919e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.162273872054e+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=118699045.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      111520 IEndB=      111520 NGot=   939524096 MDV=   823504652</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   823504652 LenY=   823473935</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  15225 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="174">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174</array>
                     <array dataType="xsd:string" dictRef="x:label" size="174">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="174">-18.762353 -18.757258 -14.069416 -14.054342 -10.019448 -9.963085 -9.945965 -9.944927 -9.937792 -9.925699 -9.923000 -9.922399 -9.921447 -9.920817 -9.918703 -0.983641 -0.940673 -0.928274 -0.802679 -0.772229 -0.745296 -0.697700 -0.690243 -0.664923 -0.591411 -0.586531 -0.563078 -0.546144 -0.527537 -0.474655 -0.472432 -0.461809 -0.438217 -0.429232 -0.412135 -0.402777 -0.396179 -0.393606 -0.388311 -0.372557 -0.361787 -0.351576 -0.337793 -0.329153 -0.324116 -0.321535 -0.316032 -0.280583 -0.266675 -0.259532 -0.242518 -0.223657 -0.216190 -0.205971 -0.097890 -0.052914 -0.042642 -0.004417 0.034586 0.054109 0.067945 0.076833 0.089717 0.097483 0.107048 0.112105 0.119126 0.121161 0.127743 0.141072 0.154122 0.160822 0.168404 0.178487 0.183803 0.197331 0.203634 0.205985 0.213735 0.222966 0.234332 0.250231 0.256533 0.264096 0.272170 0.281276 0.294111 0.298885 0.305641 0.313921 0.320035 0.335453 0.342822 0.343693 0.352246 0.361417 0.370879 0.374291 0.383342 0.391529 0.398421 0.400505 0.405723 0.423923 0.429985 0.434614 0.450117 0.460468 0.485435 0.491149 0.503946 0.512130 0.519684 0.541843 0.552980 0.570846 0.591545 0.602604 0.620164 0.629332 0.637769 0.654608 0.668307 0.675470 0.692959 0.721403 0.777036 0.785590 0.790517 0.817093 0.828799 0.841902 0.848026 0.879744 0.905368 0.926827 0.940142 0.964308 0.977103 0.987274 0.995324 1.034152 1.051591 1.063428 1.084468 1.120598 1.139953 1.177428 1.179121 1.219854 1.261815 1.272721 1.327604 1.359334 1.398617 1.471974 1.490856 1.641943 1.698104 22.297502 22.455779 22.488569 22.533364 22.541358 22.595167 22.638789 22.646000 22.669862 22.707138 22.765006 31.416179 31.512214 41.482867 41.547345</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="174">29.118983 29.117348 22.044773 22.047452 15.956538 15.952711 15.959702 15.955416 15.953885 15.954416 15.955485 15.956169 15.956840 15.955677 15.954443 2.132054 2.438337 2.543747 1.620120 1.784275 1.692131 1.687560 1.629547 1.659808 1.558833 1.643861 1.453573 1.449387 1.501820 1.292087 1.408839 1.250085 1.390279 1.389224 1.446114 1.665772 1.441845 1.454629 1.201021 1.544896 1.965298 1.108148 1.317484 1.309748 1.471664 1.520749 1.391937 1.970813 2.027828 1.424658 1.141773 2.217360 2.305549 1.771966 1.725177 1.382652 1.920321 1.887881 1.485269 1.784358 1.400931 1.638534 1.644709 1.181017 1.228287 1.309987 1.195378 1.728907 1.279191 1.388145 1.498353 1.286465 1.836270 1.761707 1.652235 1.567751 1.446276 1.227485 1.397929 1.764261 1.636062 1.400501 1.495588 1.458316 1.414287 1.321094 1.467443 1.429784 1.516917 1.882173 1.436542 2.166912 1.429460 1.845032 1.728542 1.697287 1.957235 1.604410 1.957979 1.925423 1.899674 1.803810 2.126654 2.267783 2.158869 1.791853 1.914685 1.844181 2.899736 2.423890 2.240585 2.122235 2.123544 1.943405 2.313672 2.240713 2.251005 2.827779 2.247889 2.093452 2.628656 2.213696 2.173347 2.112339 2.279941 2.662344 2.555985 2.480290 2.653198 2.694470 2.818018 2.745305 3.122285 2.849830 2.859427 2.930024 2.855455 2.927491 2.896112 2.847495 2.819828 3.076834 2.978447 2.643220 2.527451 2.620868 2.623633 2.612086 2.993583 2.785036 3.189080 2.755499 2.759677 3.296186 3.252449 3.555504 3.311980 4.752948 5.106990 57.412581 57.402955 57.409709 57.408517 57.405875 57.402683 57.397676 57.385611 57.397007 57.390744 57.379913 80.088918 80.050866 105.851154 105.843423</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">6.821293049172D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1494.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-21T08:40:37.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O N N C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.179369 -0.419432 -0.408769 -0.011895 -0.384207 -0.420081 0.048378 0.163757 0.404295 -0.351324 -0.405870 -0.394172 -0.243090 -0.228701 -0.239982 0.266733 0.243904 0.227028 0.268434 0.182449 0.337920 0.241595 0.266059 0.233270 0.235154 0.236683 0.331233</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="49">-9.96308 -9.94597 -9.94493 -9.93779 -9.92570 -9.92300 -9.92240 -9.92145 -9.92082 -9.91870 -0.98364 -0.94067 -0.92827 -0.80268 -0.77223 -0.74530 -0.69770 -0.69024 -0.66492 -0.59141 -0.58653 -0.56308 -0.54614 -0.52754 -0.47465 -0.47243 -0.46181 -0.43822 -0.42923 -0.41213 -0.40278 -0.39618 -0.39361 -0.38831 -0.37256 -0.36179 -0.35158 -0.33779 -0.32915 -0.32412 -0.32154 -0.31603 -0.28058 -0.26668 -0.25953 -0.24252 -0.22366 -0.21619 -0.20597</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="120">-0.09789 -0.05291 -0.04264 -0.00442 0.03459 0.05411 0.06794 0.07683 0.08972 0.09748 0.10705 0.11210 0.11913 0.12116 0.12774 0.14107 0.15412 0.16082 0.16840 0.17849 0.18380 0.19733 0.20363 0.20599 0.21374 0.22297 0.23433 0.25023 0.25653 0.26410 0.27217 0.28128 0.29411 0.29889 0.30564 0.31392 0.32004 0.33545 0.34282 0.34369 0.35225 0.36142 0.37088 0.37429 0.38334 0.39153 0.39842 0.40050 0.40572 0.42392 0.42998 0.43461 0.45012 0.46047 0.48543 0.49115 0.50395 0.51213 0.51968 0.54184 0.55298 0.57085 0.59154 0.60260 0.62016 0.62933 0.63777 0.65461 0.66831 0.67547 0.69296 0.72140 0.77704 0.78559 0.79052 0.81709 0.82880 0.84190 0.84803 0.87974 0.90537 0.92683 0.94014 0.96431 0.97710 0.98727 0.99532 1.03415 1.05159 1.06343 1.08447 1.12060 1.13995 1.17743 1.17912 1.21985 1.26181 1.27272 1.32760 1.35933 1.39862 1.47197 1.49086 1.64194 1.69810 22.29750 22.45578 22.48857 22.53336 22.54136 22.59517 22.63879 22.64600 22.66986 22.70714 22.76501 31.41618 31.51221 41.48287 41.54735</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="174">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">7   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">8   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">9   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">10  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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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">11  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">12  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">13  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">14  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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>
                           <scalar dataType="xsd:string" dictRef="x:label">25  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="174">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
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                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="174">1.13253 0.85915 0.97661 0.85249 1.03611 1.26856 1.06833 0.21517 0.44198 0.37850 1.13238 0.85946 0.94940 0.90640 1.14112 1.03977 1.24876 0.38912 0.28608 0.47568 1.15926 0.83103 0.83890 0.71418 0.90785 1.02992 1.13808 0.11649 0.24046 0.41956 1.16004 0.82997 0.90851 0.81474 0.86374 1.04060 0.91630 0.04513 0.18349 0.27192 1.17423 0.81402 0.71902 0.65986 0.85563 0.88349 0.92083 0.04430 0.08040 0.21090 1.17432 0.81413 0.72847 0.64069 0.90470 0.84506 0.90389 0.12061 0.11489 0.17642 1.17438 0.81383 0.76471 0.42780 0.92273 0.84607 0.79526 -0.07483 0.05199 0.19712 1.17457 0.81400 0.79089 0.23342 0.87881 0.84466 0.75205 0.06671 0.12147 0.15070 1.17434 0.81385 0.75458 0.45188 0.89571 0.87854 0.83612 -0.10872 -0.08361 0.02387 1.17441 0.81424 0.74218 0.61587 0.93983 0.78023 0.86158 0.17622 0.11264 0.11515 1.17438 0.81399 0.75068 0.56757 0.92707 0.86338 0.82264 0.10495 0.15276 0.21075 1.17438 0.81402 0.75368 0.55774 0.90853 0.88375 0.81768 0.04955 0.20102 0.20932 1.17441 0.81411 0.75435 0.52863 0.90719 0.87868 0.82074 -0.01367 0.18925 0.19171 1.17441 0.81413 0.75470 0.53402 0.92493 0.86397 0.81588 0.08091 0.08219 0.18358 1.17443 0.81415 0.75707 0.53317 0.93076 0.86129 0.80559 0.13887 0.08101 0.13904 0.50511 0.23003 0.51003 0.24406 0.51310 0.26237 0.51231 0.21112 0.51482 0.31185 0.48701 0.17291 0.51805 0.24707 0.51254 0.21788 0.51577 0.25395 0.51545 0.25226 0.51530 0.25061 0.49152 0.17864</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O N N C C C C C C C C C C C H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.229430 -0.428189 -0.395728 -0.034441 -0.362691 -0.423184 0.080957 0.172727 0.363434 -0.332338 -0.388171 -0.369666 -0.245402 -0.228716 -0.235380 0.264862 0.245909 0.224523 0.276564 0.173333 0.340071 0.234881 0.269583 0.230281 0.232288 0.234087 0.329838</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">-1.83384761e+00 3.06759765e-01 -2.17171002e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-4.6612 0.7797 -0.5520</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.7581</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-103.0272 -82.0748 -87.6857</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-8.4682 -1.2478 -7.6075</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-12.0979 8.8544 3.2435 -8.4682 -1.2478 -7.6075</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-158.7220 -21.5268 -8.4350 -13.1776 -24.7734 7.6737 0.3275 -5.9166 -2.6937 -6.3229</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3539.0311 -1144.3731 -261.0127 -163.6953 -33.3138 -179.8645 11.3792 0.9054 39.1117 -871.4502 -625.9291 -255.2154 -86.1978 6.7064 -20.4918</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">-685.4191123</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.273E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">4.508E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-8.9945136,6.5830565,2.4114571,-6.295883,-0.9277132,-5.6560256</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C11H12N2O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.8338476 0.3067598 -0.217171</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="3.54837036"
                        y3="-1.17491063"
                        z3="-0.44618111">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000050472 -0.000022531 0.000006314</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000080163 -0.000027256 -0.000019055</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000159449 -0.000043719 0.000051143</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000162445 0.000030892 -0.000070859</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000101421 -0.000138719 -0.000098934</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000023908 0.000042229 0.000117917</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000022943 0.000032847 0.000084079</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000021825 0.000047713 -0.000044942</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000036952 0.000006384 0.000001424</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000005784 0.000051048 0.000027211</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000043814 0.000017681 0.000005258</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000037942 0.000002375 -0.000009622</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000003811 -0.000006823 0.000006531</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000007792 -0.000007188 -0.000002054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000006877 -0.000000004 0.000001578</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000036268 0.000027353 0.000017063</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000012006 -0.000018039 -0.000011313</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000006922 -0.000013444 -0.000029519</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000015901 0.000007132 0.000007136</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000007831 -0.000009208 -0.000033873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000043858 0.000014273 -0.000026295</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000004188 0.000001322 0.000000518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000011324 -0.000001568 -0.000011273</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000003581 0.000000559 0.000004966</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000002558 -0.000005355 -0.000006001</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000000092 -0.000001595 0.000000149</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000060577 0.000013642 0.000032454</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.06410195"
                        y3="3.14271372"
                        z3="0.60212075"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.60665046"
                        y3="-2.27192403"
                        z3="0.36619652"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.21685283"
                        y3="-2.06156875"
                        z3="0.50194604"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.23486588"
                        y3="-0.11852319"
                        z3="-0.42581206"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.56548537"
                        y3="1.16926385"
                        z3="0.39173614"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.03166327"
                        y3="-0.83448576"
                        z3="0.03426578"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.31329336"
                        y3="-1.20795821"
                        z3="-0.20835097"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.39691812"
                        y3="-0.29314128"
                        z3="-0.00165049"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.75224171"
                        y3="1.95480252"
                        z3="-0.20414461"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.69919169"
                        y3="0.86966262"
                        z3="-0.76478238"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.44733008"
                        y3="-0.93410083"
                        z3="0.71685175"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.01451414"
                        y3="1.379167"
                        z3="-0.80582848"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.75759509"
                        y3="-0.42241715"
                        z3="0.67348705"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.04842765"
                        y3="0.73817348"
                        z3="-0.08601308"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.19202775"
                        y3="0.13908522"
                        z3="-1.50284075"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.8003927"
                        y3="0.90096293"
                        z3="1.43818923"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.66471791"
                        y3="1.81412726"
                        z3="0.41884162"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.67001176"
                        y3="1.34812486"
                        z3="-0.18792366"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.53524377"
                        y3="2.2330183"
                        z3="-1.25976072"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.99698235"
                        y3="-3.16497858"
                        z3="0.66294758"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.91311097"
                        y3="1.36410002"
                        z3="-1.3472973"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.2132191"
                        y3="-1.82859462"
                        z3="1.30255531"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.23419956"
                        y3="2.27106892"
                        z3="-1.40281821"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.55537786"
                        y3="-0.92354773"
                        z3="1.23263388"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.06886037"
                        y3="1.13541181"
                        z3="-0.11658916"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.28297077"
                        y3="3.75266625"
                        z3="0.59982233"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.1298999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H12N2O2/c14-7-6-9-10(12-13-11(9)15)8-4-2-1-3-5-8/h1-5,9,13-14H,6-7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,11,12,6,10,9,5,7,8,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.2,15.1/rA:27O1ONN2CCC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;;s5;s4s5;s1s3s5;s7;s2s6;s9;s9;s11;s12;s13s14;s5;s6;s6;s10;s10;s3;s11;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2020</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000276696</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">21-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">75</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C11H12N2O2)]</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="3.54837"
                        y3="-1.17491"
                        z3="-0.44618"/>
                  <atom elementType="O"
                        id="a2"
                        x3="3.0641"
                        y3="3.14271"
                        z3="0.60212"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.60665"
                        y3="-2.27192"
                        z3="0.3662"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.21685"
                        y3="-2.06157"
                        z3="0.50195"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.23487"
                        y3="-0.11852"
                        z3="-0.42581"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.56549"
                        y3="1.16926"
                        z3="0.39174"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.03166"
                        y3="-0.83449"
                        z3="0.03427"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.31329"
                        y3="-1.20796"
                        z3="-0.20835"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.39692"
                        y3="-0.29314"
                        z3="-0.00165"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.75224"
                        y3="1.9548"
                        z3="-0.20415"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.69919"
                        y3="0.86966"
                        z3="-0.76478"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.44733"
                        y3="-0.9341"
                        z3="0.71685"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.01451"
                        y3="1.37917"
                        z3="-0.80583"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.7576"
                        y3="-0.42242"
                        z3="0.67349"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.04843"
                        y3="0.73817"
                        z3="-0.08601"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.19203"
                        y3="0.13909"
                        z3="-1.50284"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.80039"
                        y3="0.90096"
                        z3="1.43819"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.66472"
                        y3="1.81413"
                        z3="0.41884"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.67001"
                        y3="1.34813"
                        z3="-0.18792"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.53524"
                        y3="2.23302"
                        z3="-1.25976"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.99698"
                        y3="-3.16498"
                        z3="0.66295"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.91311"
                        y3="1.3641"
                        z3="-1.3473"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.21322"
                        y3="-1.8286"
                        z3="1.30256"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.2342"
                        y3="2.27107"
                        z3="-1.40282"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.55538"
                        y3="-0.92355"
                        z3="1.23263"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.06886"
                        y3="1.13541"
                        z3="-0.11659"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.28297"
                        y3="3.75267"
                        z3="0.59982"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
               </bondArray>
               <formula concise="C11H12N2O2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.1298999999999</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/C11H12N2O2/c14-7-6-9-10(12-13-11(9)15)8-4-2-1-3-5-8/h1-5,9,13-14H,6-7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,11,12,6,10,9,5,7,8,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.2,15.1/rA:27O1ONN2CCC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;;s5;s4s5;s1s3s5;s7;s2s6;s9;s9;s11;s12;s13s14;s5;s6;s6;s10;s10;s3;s11;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8908.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=000276696-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000276696</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="27">0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="27">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000277 0.000071 0.042626 0.011669</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-4.711961e-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">931.5725527056</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">174</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">408</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">174</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">54</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">54</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">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">27</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">27</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="3.54837"
                                 y3="-1.174911"
                                 z3="-0.446181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.064102"
                                 y3="3.142714"
                                 z3="0.602121">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.60665"
                                 y3="-2.271924"
                                 z3="0.366197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.216853"
                                 y3="-2.061569"
                                 z3="0.501946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.234866"
                                 y3="-0.118523"
                                 z3="-0.425812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.565485"
                                 y3="1.169264"
                                 z3="0.391736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.031663"
                                 y3="-0.834486"
                                 z3="0.034266">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.313293"
                                 y3="-1.207958"
                                 z3="-0.208351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.396918"
                                 y3="-0.293141"
                                 z3="-0.00165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.752242"
                                 y3="1.954803"
                                 z3="-0.204145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.699192"
                                 y3="0.869663"
                                 z3="-0.764782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.44733"
                                 y3="-0.934101"
                                 z3="0.716852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.014514"
                                 y3="1.379167"
                                 z3="-0.805828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.757595"
                                 y3="-0.422417"
                                 z3="0.673487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-4.048428"
                                 y3="0.738173"
                                 z3="-0.086013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="1.192028"
                                 y3="0.139085"
                                 z3="-1.502841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.800393"
                                 y3="0.900963"
                                 z3="1.438189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.664718"
                                 y3="1.814127"
                                 z3="0.418842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.670012"
                                 y3="1.348125"
                                 z3="-0.187924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="2.535244"
                                 y3="2.233018"
                                 z3="-1.259761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.996982"
                                 y3="-3.164979"
                                 z3="0.662948">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-0.913111"
                                 y3="1.3641"
                                 z3="-1.347297">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-2.213219"
                                 y3="-1.828595"
                                 z3="1.302555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="-3.2342"
                                 y3="2.271069"
                                 z3="-1.402818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="-4.555378"
                                 y3="-0.923548"
                                 z3="1.232634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-5.06886"
                                 y3="1.135412"
                                 z3="-0.116589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.282971"
                                 y3="3.752666"
                                 z3="0.599822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                        </bondArray>
                        <formula concise="C11H12N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.1298999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H12N2O2/c14-7-6-9-10(12-13-11(9)15)8-4-2-1-3-5-8/h1-5,9,13-14H,6-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,11,12,6,10,9,5,7,8,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.2,15.1/rA:27O1ONN2CCC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;;s5;s4s5;s1s3s5;s7;s2s6;s9;s9;s11;s12;s13s14;s5;s6;s6;s10;s10;s3;s11;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="378">0.000000 4.469378 0.000000 2.373536 5.612320 0.000000 3.575488 5.933079 1.412166 0.000000 2.543358 3.877940 2.324357 2.381704 0.000000 3.182624 2.486890 3.441529 3.502747 1.560798 0.000000 3.628134 5.071917 2.204649 1.336494 1.525900 2.587215 0.000000 1.258201 4.488755 1.400526 2.372390 1.548277 2.563300 2.386873 0.000000 5.042916 5.663068 3.615566 2.446468 2.671459 3.327043 1.469104 3.826915 0.000000 3.238443 1.469168 4.416208 4.801875 2.578807 1.542899 3.948050 3.193079 4.723324 0.000000 5.640806 5.451986 4.698646 3.723970 3.114500 3.476408 2.514608 4.552599 1.423325 4.615962 0.000000 6.112205 6.856345 4.283396 2.900903 3.940738 4.542304 2.512229 4.857420 1.424935 6.019099 2.451227 0.000000 7.051532 6.483980 6.004937 4.898027 4.521584 4.738630 3.808335 5.952791 2.461693 5.826565 1.411152 2.826917 0.000000 7.429470 7.697454 5.682449 4.302613 5.121082 5.563094 3.802759 6.184690 2.458723 6.985656 2.824024 1.407301 2.446681 0.000000 7.842254 7.539458 6.422234 5.135842 5.363076 5.650673 4.315336 6.653863 2.846266 6.909649 2.448862 2.450430 1.413501 1.417178 0.000000 2.897493 4.117926 3.078665 3.132573 1.108237 2.188644 2.192706 2.178868 3.023745 2.723547 3.072072 4.395872 4.440566 5.436033 5.461565 0.000000 3.303865 2.705812 3.354686 3.487226 2.198561 1.105546 2.887769 2.724281 3.704297 2.171142 4.135354 4.683048 5.333631 5.764316 6.046354 3.098423 0.000000 4.242412 2.748778 4.193545 3.902372 2.184867 1.108135 2.765501 3.499167 2.977874 2.183039 2.807321 4.162500 3.902019 4.962240 4.860689 2.603207 1.778397 0.000000 2.539135 2.052279 4.203483 4.901657 2.852645 2.190213 4.302971 2.893901 5.329374 1.100283 5.421258 6.591589 6.713096 7.684152 7.743174 3.054700 2.517871 3.101147 0.000000 3.647234 2.138654 4.878579 5.188644 2.813574 2.190764 4.203938 3.604864 4.840064 1.113021 4.475957 6.226049 5.633376 7.098493 6.852517 2.499574 3.097307 2.547949 1.794316 0.000000 2.756328 6.397612 1.018807 2.100546 3.323720 4.364104 3.153068 2.165444 4.495298 5.247327 5.654949 4.973091 6.922547 6.374709 7.234813 4.031803 4.143855 5.160040 4.887854 5.755424 0.000000 5.211852 4.773041 4.744041 4.053607 2.767871 3.034079 2.742161 4.280463 2.188900 3.884654 1.096228 3.449097 2.170095 3.919987 3.436980 2.440587 3.916188 2.410667 4.727517 3.557223 5.746502 0.000000 6.056508 7.283861 3.957866 2.569144 4.219110 4.908702 2.712194 4.812207 2.173687 6.421842 3.437834 1.094521 3.921363 2.181321 3.447377 4.830913 4.855715 4.725769 6.850218 6.753522 4.463274 4.348022 0.000000 7.667672 6.666945 6.870373 5.857444 5.161128 5.241314 4.686782 6.656205 3.451673 6.113455 2.174231 3.922407 1.095513 3.440909 2.178695 4.913945 5.941013 4.327679 7.070780 5.771343 7.821974 2.492615 5.016841 0.000000 8.279634 8.659591 6.367057 4.960160 6.076630 6.523184 4.680600 7.023957 3.449165 7.984394 3.919576 2.170255 3.439780 1.095553 2.181088 6.453270 6.615657 5.950338 8.650753 8.151862 6.948523 5.015525 2.511913 4.347033 0.000000 8.927647 8.407787 7.510356 6.208223 6.434667 6.653877 5.410786 7.745708 3.941717 7.864395 3.441720 3.442372 2.180551 2.184140 1.095452 6.489459 7.046910 5.798384 8.741752 7.767495 8.308259 4.340183 4.353618 2.511987 2.514634 0.000000 5.193878 0.991066 6.066933 6.171203 4.139632 2.689247 5.169076 5.026117 5.501991 2.024571 5.102105 6.659972 5.972662 7.343377 7.045861 4.320800 3.011304 2.531685 2.885523 2.414751 6.923842 4.439759 7.201391 6.053501 8.308456 7.836624 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C11H12N2O2</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="-3.35853"
                                 y3="-1.401738"
                                 z3="0.56603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.110683"
                                 y3="2.842407"
                                 z3="-0.812789">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-1.354021"
                                 y3="-2.447371"
                                 z3="-0.156653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="0.022568"
                                 y3="-2.170371"
                                 z3="-0.306609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.107649"
                                 y3="-0.221761"
                                 z3="0.466722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.505233"
                                 y3="0.978429"
                                 z3="-0.448462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="0.199471"
                                 y3="-0.898817"
                                 z3="0.064972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.122237"
                                 y3="-1.383604"
                                 z3="0.332956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.532093"
                                 y3="-0.280462"
                                 z3="0.060513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-2.737351"
                                 y3="1.739712"
                                 z3="0.083393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="1.764626"
                                 y3="0.952944"
                                 z3="0.7317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.620676"
                                 y3="-0.914958"
                                 z3="-0.604951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.049147"
                                 y3="1.537194"
                                 z3="0.73476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.900013"
                                 y3="-0.328643"
                                 z3="-0.599754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.121267"
                                 y3="0.901635"
                                 z3="0.06797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-1.085259"
                                 y3="0.12025"
                                 z3="1.520627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.718961"
                                 y3="0.617343"
                                 z3="-1.471286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-0.641804"
                                 y3="1.668863"
                                 z3="-0.524326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.619651"
                                 y3="1.082987"
                                 z3="0.113083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-2.54211"
                                 y3="2.110368"
                                 z3="1.114563">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-1.692145"
                                 y3="-3.381193"
                                 z3="-0.383847">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="0.948905"
                                 y3="1.445937"
                                 z3="1.273246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="2.440209"
                                 y3="-1.863748"
                                 z3="-1.119931">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="3.215294"
                                 y3="2.483465"
                                 z3="1.261176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="4.727663"
                                 y3="-0.825838"
                                 z3="-1.117469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="5.117701"
                                 y3="1.356756"
                                 z3="0.068928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.364911"
                                 y3="3.493639"
                                 z3="-0.856777">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a8" order="S"/>
                           <bond atomRefs2="a2 a10" order="S"/>
                           <bond atomRefs2="a2 a27" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a21" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a8" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a6 a18" order="S"/>
                           <bond atomRefs2="a6 a17" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a10 a20" order="S"/>
                           <bond atomRefs2="a10 a19" order="S"/>
                           <bond atomRefs2="a11 a13" order="S"/>
                           <bond atomRefs2="a11 a22" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a23" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a13 a24" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a25" order="S"/>
                           <bond atomRefs2="a15 a26" order="S"/>
                        </bondArray>
                        <formula concise="C11H12N2O2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">192.1298999999999</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C11H12N2O2/c14-7-6-9-10(12-13-11(9)15)8-4-2-1-3-5-8/h1-5,9,13-14H,6-7H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,11,12,6,10,9,5,7,8,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.2,15.1/rA:27O1ONN2CCC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;;s5;s4s5;s1s3s5;s7;s2s6;s9;s9;s11;s12;s13s14;s5;s6;s6;s10;s10;s3;s11;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.9060395 0.3742710 0.2820494</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= 6555 NPrTT= 33762 LenC2= 6017 LenP2D= 20393.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 174 RedAO= T EigKep= 9.36D-04 NBF= 174</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 174 1.00D-06 EigRej= -1.00D+00 NBFU= 174</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 171 171 171 172 172 MxSgAt= 27 MxSgA2= 27.</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">-685.145422929696</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-684.920801188673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.224621741023</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.340653625305</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.419852436632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.401670962209</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.061017336904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.412902091295</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011231129085</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.418815611499</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005913520205</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.419069759412</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000254147913</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.419082255148</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012495735</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.419092646145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010390998</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.419111548558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000018902413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.419110110840</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001437717</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.419111984390</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001873550</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.419111942327</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000042063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.419112003765</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000061438</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.419112005279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001513</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.419112005347</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000068</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.419112005343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-685.419112005359</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-685.419112005</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">6.821292609241e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-3.461394653910e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.162273728275e+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=118699333.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      111808 IEndB=      111808 NGot=   939524096 MDV=   823504364</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   823504364 LenY=   823473647</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  15225 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    27.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     28 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=111111111111111111111111111</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= 939523648 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=118595578.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 15225 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 0 Test12= 7.71D-15 1.19D-09 XBig12= 5.31D+02 1.81D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 81 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 1 Test12= 7.71D-15 1.19D-09 XBig12= 1.32D+02 2.97D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 2 Test12= 7.71D-15 1.19D-09 XBig12= 6.79D-01 1.08D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">81 vectors produced by pass 3 Test12= 7.71D-15 1.19D-09 XBig12= 5.34D-04 3.80D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">60 vectors produced by pass 4 Test12= 7.71D-15 1.19D-09 XBig12= 1.30D-07 3.76D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">8 vectors produced by pass 5 Test12= 7.71D-15 1.19D-09 XBig12= 6.54D-12 2.42D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.71D-15 1.19D-09 XBig12= 1.08D-15 2.77D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.42D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 394 with 84 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 143.86 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">205.353 25.377 143.286 -9.981 16.879 82.948</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">389.611 76.590 300.108 -25.314 56.836 150.255</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">PT1351.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-21T08:46:24.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="54">-18.76235 -18.75726 -14.06941 -14.05435 -10.01945 -9.96309 -9.94597 -9.94493 -9.93779 -9.92570 -9.92300 -9.92240 -9.92145 -9.92082 -9.91871 -0.98364 -0.94067 -0.92827 -0.80268 -0.77223 -0.74530 -0.69770 -0.69024 -0.66492 -0.59141 -0.58653 -0.56308 -0.54615 -0.52754 -0.47466 -0.47244 -0.46181 -0.43822 -0.42923 -0.41214 -0.40278 -0.39618 -0.39361 -0.38831 -0.37256 -0.36179 -0.35158 -0.33780 -0.32915 -0.32412 -0.32154 -0.31603 -0.28058 -0.26668 -0.25953 -0.24252 -0.22366 -0.21619 -0.20597</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="120">-0.09789 -0.05291 -0.04265 -0.00442 0.03459 0.05411 0.06794 0.07684 0.08972 0.09747 0.10706 0.11211 0.11912 0.12116 0.12774 0.14107 0.15412 0.16082 0.16841 0.17849 0.18380 0.19733 0.20364 0.20599 0.21375 0.22296 0.23433 0.25022 0.25652 0.26410 0.27216 0.28125 0.29410 0.29888 0.30563 0.31390 0.32004 0.33547 0.34282 0.34371 0.35222 0.36144 0.37088 0.37426 0.38335 0.39151 0.39842 0.40048 0.40569 0.42393 0.43000 0.43462 0.45009 0.46048 0.48543 0.49116 0.50393 0.51215 0.51968 0.54183 0.55298 0.57084 0.59153 0.60260 0.62018 0.62932 0.63777 0.65455 0.66831 0.67547 0.69295 0.72140 0.77705 0.78559 0.79052 0.81709 0.82879 0.84192 0.84803 0.87974 0.90537 0.92682 0.94014 0.96428 0.97712 0.98728 0.99534 1.03410 1.05158 1.06343 1.08448 1.12060 1.13997 1.17743 1.17911 1.21986 1.26183 1.27270 1.32762 1.35933 1.39861 1.47196 1.49084 1.64195 1.69812 22.29750 22.45578 22.48857 22.53336 22.54135 22.59517 22.63879 22.64600 22.66986 22.70713 22.76500 31.41618 31.51221 41.48286 41.54735</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="27">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O N N C C C C C C C C C C C H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="27">-0.229447 -0.428183 -0.395681 -0.034415 -0.362630 -0.423326 0.080848 0.172710 0.363447 -0.332249 -0.388064 -0.369599 -0.245376 -0.228681 -0.235398 0.264830 0.245941 0.224531 0.276541 0.173317 0.340065 0.234820 0.269542 0.230251 0.232271 0.234100 0.329836</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 N C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="15">-0.229447 -0.098347 -0.055616 -0.034415 -0.097800 0.047146 0.080848 0.172710 0.363447 0.117609 -0.153244 -0.100057 -0.015125 0.003590 -0.001298</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">1.81261714e+00 4.25126627e-01 1.95115091e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.05353048e+02 2.53769370e+01 1.43286066e+02 -9.98084888e+00 1.68785303e+01 8.29475587e+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">-7.4625 -6.1122 -0.0005 -0.0004 0.0001 11.5241 44.4864 50.7524 79.8335</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="75">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="75">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="75">44.3449 50.7438 79.8295 93.5094 103.5393 143.0811 180.9233 225.4558 254.5650 313.6720 326.5813 339.9740 366.9654 402.7891 407.1067 492.4696 524.8933 613.3307 617.1702 627.4390 650.6868 690.7160 697.7083 732.0826 773.8670 777.8573 850.9804 852.8142 871.2620 928.1926 966.2800 981.0551 987.4427 1002.1778 1009.2396 1024.9327 1035.6097 1041.8248 1045.4677 1074.7218 1091.9382 1126.0548 1174.3652 1185.6638 1189.7150 1212.5488 1236.3765 1289.2501 1295.1758 1310.7188 1329.9986 1337.8647 1375.2762 1381.9269 1382.4476 1435.4626 1465.7536 1482.7911 1485.3311 1518.4686 1584.0733 1613.1100 1660.6939 2941.8717 2988.9187 3000.4090 3056.7521 3108.2938 3124.5361 3133.7964 3145.9914 3159.0287 3170.5065 3552.0772 3602.2463</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="75">4.0070 6.6088 5.1076 2.2145 4.3635 4.7564 4.2188 4.0092 3.8366 5.5102 1.2507 5.7094 5.1526 2.8444 6.3290 3.7162 4.4629 4.4131 1.7650 2.3713 5.8719 4.2173 1.7525 6.9512 1.7669 1.6554 1.6443 1.7669 3.7354 1.4451 4.2420 1.3880 5.9070 1.3461 3.7243 1.9425 2.9568 2.6822 3.1281 2.2571 1.8078 1.2669 1.0700 2.2218 1.1446 2.0534 1.5770 1.2301 1.2629 1.6084 1.6948 1.2803 2.1484 1.2850 5.3185 2.4210 1.0835 2.7128 1.0986 5.5932 6.0808 6.0007 9.1240 1.0710 1.0620 1.0823 1.0991 1.0947 1.0859 1.0876 1.0927 1.0959 1.1007 1.0663 1.0814</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="75">0.0046 0.0100 0.0192 0.0114 0.0276 0.0574 0.0814 0.1201 0.1465 0.3194 0.0786 0.3888 0.4088 0.2719 0.6180 0.5310 0.7244 0.9781 0.3961 0.5500 1.4648 1.1854 0.5027 2.1950 0.6234 0.5901 0.7016 0.7571 1.6707 0.7336 2.3336 0.7871 3.3934 0.7966 2.2350 1.2022 1.8684 1.7152 2.0144 1.5360 1.2700 0.9465 0.8695 1.8402 0.9545 1.7788 1.4203 1.2047 1.2482 1.6281 1.7663 1.3502 2.3941 1.4459 5.9888 2.9392 1.3715 3.5142 1.4280 7.5984 8.9901 9.1999 14.8256 5.4614 5.5899 5.7407 6.0505 6.2315 6.2461 6.2932 6.3720 6.4438 6.5190 7.9264 8.2674</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="75">0.3445 0.5557 2.4682 4.8515 0.9753 0.6270 6.5958 5.4883 2.3595 7.6299 136.1415 6.1585 10.8368 0.0455 8.9830 12.6301 7.0144 14.2890 64.3390 67.3010 22.5981 12.8104 55.5030 12.1733 36.2841 42.0686 10.3411 7.8508 6.8350 2.8901 90.9724 0.9443 1.5595 1.1305 43.2876 3.8880 22.2461 30.8972 30.5065 17.0279 18.1573 18.9610 0.9063 35.9274 0.2111 45.7568 62.4951 0.9875 10.2308 12.8031 41.8751 16.1646 1.5284 10.4719 0.5671 11.9339 1.5257 9.5627 6.4518 3.6598 1.6162 0.1703 441.0199 65.4675 18.1930 5.7823 14.3143 6.3790 7.8187 1.3587 25.5965 18.9948 18.0804 7.5448 70.4901</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="27">8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                        <array dataType="xsd:double" id="a1.42" size="3">0.000067217 0.000005882 0.000000590</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">-0.000025028 -0.000050345 -0.000010477</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">-0.000012518 0.000025257 -0.000113695</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">-0.000075141 -0.000045450 0.000012740</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000012010 -0.000013366 -0.000035860</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.47" size="3">0.000048014 0.000016352 -0.000025785</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.48" size="3">0.000013911 -0.000027734 0.000044060</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.49" size="3">0.000001969 -0.000006937 -0.000019404</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.50" size="3">0.000001659 0.000001332 0.000013054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.51" size="3">0.000004134 -0.000003430 0.000001819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.52" size="3">0.000001143 0.000000539 -0.000000883</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.53" size="3">-0.000067487 -0.000058491 -0.000009977</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="3.064102"
                        y3="3.142714"
                        z3="0.602121"/>
                  <atom elementType="N"
                        id="a3"
                        x3="1.60665"
                        y3="-2.271924"
                        z3="0.366197"/>
                  <atom elementType="N"
                        id="a4"
                        x3="0.216853"
                        y3="-2.061569"
                        z3="0.501946"/>
                  <atom elementType="C"
                        id="a5"
                        x3="1.234866"
                        y3="-0.118523"
                        z3="-0.425812"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.565485"
                        y3="1.169264"
                        z3="0.391736"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.031663"
                        y3="-0.834486"
                        z3="0.034266"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.313293"
                        y3="-1.207958"
                        z3="-0.208351"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.396918"
                        y3="-0.293141"
                        z3="-0.00165"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.752242"
                        y3="1.954803"
                        z3="-0.204145"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.699192"
                        y3="0.869663"
                        z3="-0.764782"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.44733"
                        y3="-0.934101"
                        z3="0.716852"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.014514"
                        y3="1.379167"
                        z3="-0.805828"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.757595"
                        y3="-0.422417"
                        z3="0.673487"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-4.048428"
                        y3="0.738173"
                        z3="-0.086013"/>
                  <atom elementType="H"
                        id="a16"
                        x3="1.192028"
                        y3="0.139085"
                        z3="-1.502841"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.800393"
                        y3="0.900963"
                        z3="1.438189"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.664718"
                        y3="1.814127"
                        z3="0.418842"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.670012"
                        y3="1.348125"
                        z3="-0.187924"/>
                  <atom elementType="H"
                        id="a20"
                        x3="2.535244"
                        y3="2.233018"
                        z3="-1.259761"/>
                  <atom elementType="H"
                        id="a21"
                        x3="1.996982"
                        y3="-3.164979"
                        z3="0.662948"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-0.913111"
                        y3="1.3641"
                        z3="-1.347297"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-2.213219"
                        y3="-1.828595"
                        z3="1.302555"/>
                  <atom elementType="H"
                        id="a24"
                        x3="-3.2342"
                        y3="2.271069"
                        z3="-1.402818"/>
                  <atom elementType="H"
                        id="a25"
                        x3="-4.555378"
                        y3="-0.923548"
                        z3="1.232634"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-5.06886"
                        y3="1.135412"
                        z3="-0.116589"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.282971"
                        y3="3.752666"
                        z3="0.599822"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a8" order="S"/>
                  <bond atomRefs2="a2 a10" order="S"/>
                  <bond atomRefs2="a2 a27" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a21" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a8" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a18" order="S"/>
                  <bond atomRefs2="a6 a17" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a10 a20" order="S"/>
                  <bond atomRefs2="a10 a19" order="S"/>
                  <bond atomRefs2="a11 a13" order="S"/>
                  <bond atomRefs2="a11 a22" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a24" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a25" order="S"/>
                  <bond atomRefs2="a15 a26" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">192.1298999999999</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C11H12N2O2/c14-7-6-9-10(12-13-11(9)15)8-4-2-1-3-5-8/h1-5,9,13-14H,6-7H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:15,13,14,11,12,6,10,9,5,7,8,4,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,8.3,10.3,11.3,12.2,15.1/rA:27O1ONN2CCC3C3C3CC3C3C3C3C3HHHHHHHHHHHH/rB:;;s3;;s5;s4s5;s1s3s5;s7;s2s6;s9;s9;s11;s12;s13s14;s5;s6;s6;s10;s10;s3;s11;s12;s13;s14;s15;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
