<?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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000278444</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.41867"
                        y3="-2.31544"
                        z3="0.16298"/>
                  <atom elementType="N"
                        id="a2"
                        x3="4.55545"
                        y3="-1.10967"
                        z3="0.18999"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.21355"
                        y3="-0.18214"
                        z3="0.04276"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.31358"
                        y3="1.23224"
                        z3="-0.05308"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.43112"
                        y3="-0.94286"
                        z3="0.07146"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.68366"
                        y3="-0.3432"
                        z3="0.00908"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.60085"
                        y3="1.84186"
                        z3="-0.1167"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.74257"
                        y3="1.07536"
                        z3="-0.08626"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.07299"
                        y3="-0.79336"
                        z3="0.1065"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.89036"
                        y3="2.01162"
                        z3="-0.08331"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.2113"
                        y3="-0.01629"
                        z3="0.07524"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.11911"
                        y3="1.41048"
                        z3="-0.0213"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.93846"
                        y3="-1.14666"
                        z3="0.03988"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.50817"
                        y3="-0.62216"
                        z3="0.13881"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.66494"
                        y3="2.92632"
                        z3="-0.18989"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.72557"
                        y3="1.54772"
                        z3="-0.13531"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.13782"
                        y3="-1.88157"
                        z3="0.18003"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.80412"
                        y3="3.09651"
                        z3="-0.1570"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.03931"
                        y3="1.99591"
                        z3="-0.04372"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.73149"
                        y3="-2.22703"
                        z3="0.11468"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.56622"
                        y3="-0.8789"
                        z3="0.90116"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.53506"
                        y3="-0.99553"
                        z3="-0.87045"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.49518"
                        y3="-2.67691"
                        z3="0.20346"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
               </bondArray>
               <formula concise="C12H9NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">174.13449999999995</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/C12H9NO/c1-8-2-4-10-5-3-9(7-13)6-11(10)12(8)14/h2-6,14H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,8,12,7,10,9,14,6,11,4,3,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.3,13.1/rA:23ON1C3C3C3C3C3C3C3C3C3C3CC2HHHHHHHHH/rB:;;s3;s1s3;s5;s4;s6s7;s3;s4;s9;s10s11;s6;s2s11;s7;s8;s9;s10;s12;s13;s13;s13;s1;/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-7177.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=000278444.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000278444</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 1 2 3 3 3 4 4 5 6 6 7 7 8 9 9 10 10 11 11 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">5 23 14 4 5 9 7 10 6 8 13 8 15 16 11 17 12 18 12 14 19 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.3757 0.9925 1.1563 1.4212 1.436 1.4258 1.4257 1.4345 1.3901 1.423 1.4903 1.3755 1.0888 1.0917 1.3786 1.0926 1.3693 1.0908 1.433 1.4328 1.0909 1.1026 1.0989 1.0989</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">5 4 4 5 3 3 7 1 1 3 5 5 8 4 4 8 6 6 7 3 3 11 4 4 12 9 9 12 10 10 11 6 6 6 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">23 5 9 9 7 10 10 3 6 6 8 13 13 8 15 15 7 16 16 11 17 17 12 18 18 12 14 14 11 19 19 20 21 22 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">111.9933 117.9633 119.5496 122.487 119.4788 118.8861 121.6351 121.4812 116.203 122.3157 118.0569 121.6792 120.2639 120.6748 118.8167 120.5085 121.5104 118.1397 120.3499 120.1591 118.9149 120.926 120.9065 118.3874 120.7061 120.6389 120.5299 118.8312 119.8597 121.3597 118.7806 111.8159 111.4582 111.4603 107.0277 107.0305 107.7963</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A38 A39</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">2 2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">19 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9206</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9981</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="52">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="52">23 23 5 5 9 9 4 4 9 9 4 4 5 5 3 3 10 10 3 3 7 7 1 1 3 3 5 5 13 13 5 5 5 8 8 8 4 4 15 15 3 3 17 17 4 4 18 18 9 9 14 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="52">1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="52">5 5 4 4 4 4 5 5 5 5 9 9 9 9 7 7 7 7 10 10 10 10 6 6 6 6 8 8 8 8 13 13 13 13 13 13 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="52">3 6 7 10 7 10 1 6 1 6 11 17 11 17 8 15 8 15 12 18 12 18 8 13 8 13 7 16 7 16 20 21 22 20 21 22 6 16 6 16 12 14 12 14 11 19 11 19 10 19 10 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="52">-0.01 179.9909 0.0018 -179.9977 -179.9991 0.0014 -179.9985 0.0006 0.0024 -179.9985 -0.0011 179.9989 179.9979 -0.002 -0.0023 179.9963 179.9973 -0.0041 -0.0007 179.9994 179.9997 -0.0001 179.9966 -0.004 -0.0025 179.9969 0.0021 -179.9986 -179.9973 0.002 -0.0403 119.7125 -119.7981 179.9591 -60.2881 60.2013 0.0003 -179.999 -179.9983 0.0024 0.0002 179.9999 -179.9998 -0.0002 -0.0002 -179.9997 179.9996 0.0001 0.0004 -180.0 -179.9992 0.0004</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="52">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">125</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">138</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 5253 NPrTT= 27349 LenC2= 4902 LenP2D= 17162.</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= 158 RedAO= T EigKep= 3.26D-04 NBF= 158</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158</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 6 out of a maximum of 125</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="63">0.00892 0.01531 0.01658 0.01683 0.01720 0.01750 0.01884 0.01901 0.01904 0.01966 0.02008 0.02037 0.02048 0.02061 0.02084 0.02137 0.02184 0.02249 0.07247 0.07281 0.07938 0.13098 0.15776 0.16000 0.16000 0.16000 0.16000 0.16002 0.16017 0.17590 0.21524 0.22234 0.23030 0.23946 0.24466 0.24862 0.24980 0.25105 0.25301 0.32985 0.33424 0.33806 0.33827 0.34508 0.34606 0.34712 0.34747 0.35020 0.36049 0.38216 0.39247 0.39646 0.40193 0.40713 0.41098 0.42622 0.46195 0.47441 0.48952 0.49432 0.50854 0.51670 1.11478</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.20295077D-06.</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">0.00073859 0.00000067</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000053 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="115">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="115">2.65542 1.86663 2.26210 2.74221 2.73191 2.70051 2.70008 2.71080 2.65573 2.70465 2.86382 2.63743 2.06956 2.07231 2.65748 2.07398 2.62886 2.07079 2.71886 2.71904 2.06700 2.07809 2.09064 2.09057 1.95935 2.06787 2.07128 2.14403 2.08213 2.07546 2.12560 2.12571 2.03261 2.12487 2.05993 2.12293 2.10032 2.09552 2.08181 2.10585 2.13604 2.05585 2.09130 2.11424 2.12333 2.04562 2.12244 2.06688 2.09386 2.09583 2.09813 2.08922 2.08711 2.11535 2.08072 1.94357 1.93421 1.93363 1.88986 1.89014 1.87004 3.13486 3.14088 -0.00224 3.13912 0.00064 -3.14102 -3.14154 -0.00002 3.14093 -0.00042 -0.00005 -3.14139 0.00000 -3.14110 3.14098 -0.00012 -0.00053 3.14097 3.14113 -0.00055 0.00011 -3.14127 -3.14155 0.00025 -3.14130 -0.00074 0.00006 3.14062 0.00007 3.14133 -3.14050 0.00076 -0.00227 2.10262 -2.10713 3.13826 -1.04003 1.03340 0.00017 -3.14108 -3.14133 0.00061 -0.00008 -3.14128 3.14104 -0.00015 -0.00019 3.14154 3.14119 -0.00027 0.00017 -3.14155 3.14137 -0.00035</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="115">0.00018 0.00000 -0.00080 0.00016 0.00003 -0.00008 0.00000 -0.00003 0.00000 0.00012 0.00002 0.00002 0.00003 -0.00002 0.00017 0.00000 0.00012 0.00001 -0.00010 0.00005 0.00001 0.00000 -0.00001 -0.00002 -0.00008 -0.00006 0.00000 0.00006 -0.00003 -0.00001 0.00004 -0.00010 0.00000 0.00010 -0.00006 0.00002 0.00004 0.00006 -0.00003 -0.00003 -0.00001 0.00005 -0.00004 0.00001 -0.00003 0.00003 -0.00001 0.00004 -0.00003 -0.00002 -0.00017 0.00019 0.00004 -0.00008 0.00004 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00003 -0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 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="115">0.00014 0.00020 -0.00040 -0.00002 0.00015 0.00007 -0.00009 -0.00009 0.00000 -0.00002 0.00000 -0.00017 -0.00006 -0.00006 -0.00007 -0.00005 -0.00007 -0.00004 -0.00021 -0.00003 -0.00006 -0.00005 -0.00012 -0.00013 0.00057 -0.00017 -0.00008 0.00025 0.00002 -0.00001 0.00000 -0.00006 -0.00004 0.00010 -0.00004 0.00000 0.00003 0.00016 -0.00005 -0.00011 -0.00007 0.00017 -0.00010 0.00007 0.00002 -0.00009 0.00002 0.00004 -0.00006 -0.00007 -0.00013 0.00020 0.00008 -0.00010 0.00002 0.00009 0.00006 0.00006 -0.00013 -0.00012 0.00003 -0.00065 -0.00010 -0.00010 -0.00011 -0.00001 -0.00001 0.00001 0.00002 0.00000 0.00000 -0.00003 -0.00002 -0.00001 -0.00004 0.00001 -0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00003 0.00000 0.00002 0.00000 0.00000 -0.00001 -0.00002 -0.00009 -0.00015 -0.00003 -0.00007 -0.00013 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00003 0.00002</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="115">0.00041 -0.00011 -0.00038 0.00054 -0.00010 -0.00040 0.00003 -0.00011 -0.00004 0.00027 0.00011 0.00015 0.00014 -0.00001 0.00054 0.00006 0.00035 0.00005 -0.00021 0.00011 0.00008 0.00000 0.00003 0.00002 -0.00112 -0.00018 0.00006 0.00012 -0.00018 -0.00006 0.00024 -0.00046 0.00001 0.00044 -0.00027 0.00004 0.00023 0.00021 -0.00007 -0.00014 -0.00002 0.00030 -0.00028 0.00001 -0.00008 0.00007 -0.00004 0.00028 -0.00024 -0.00007 -0.00081 0.00087 0.00010 -0.00050 0.00040 -0.00010 -0.00006 -0.00005 -0.00002 0.00005 0.00018 0.00073 0.00229 -0.00092 -0.00074 0.00015 0.00010 0.00016 0.00011 -0.00001 -0.00019 -0.00002 -0.00020 -0.00014 -0.00015 -0.00013 -0.00014 -0.00003 -0.00002 0.00002 0.00004 -0.00003 -0.00003 -0.00008 -0.00008 -0.00006 -0.00006 0.00011 0.00011 0.00002 -0.00004 0.00002 -0.00004 -0.00078 -0.00091 -0.00075 -0.00078 -0.00090 -0.00074 -0.00006 0.00000 -0.00007 -0.00001 0.00009 0.00014 0.00010 0.00015 -0.00003 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00006 -0.00006</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="115">0.00055 0.00009 -0.00078 0.00053 0.00005 -0.00032 -0.00006 -0.00020 -0.00004 0.00025 0.00010 -0.00001 0.00008 -0.00008 0.00046 0.00001 0.00028 0.00001 -0.00042 0.00008 0.00001 -0.00004 -0.00009 -0.00011 -0.00055 -0.00035 -0.00002 0.00037 -0.00016 -0.00008 0.00024 -0.00052 -0.00002 0.00055 -0.00031 0.00005 0.00026 0.00036 -0.00011 -0.00025 -0.00009 0.00047 -0.00038 0.00008 -0.00006 -0.00002 -0.00003 0.00032 -0.00030 -0.00013 -0.00094 0.00108 0.00017 -0.00060 0.00042 0.00000 0.00000 0.00001 -0.00014 -0.00007 0.00021 0.00008 0.00219 -0.00102 -0.00085 0.00014 0.00009 0.00017 0.00013 -0.00002 -0.00019 -0.00005 -0.00022 -0.00016 -0.00019 -0.00012 -0.00016 -0.00002 -0.00001 0.00003 0.00004 -0.00004 -0.00004 -0.00009 -0.00009 -0.00005 -0.00003 0.00011 0.00013 0.00002 -0.00004 0.00000 -0.00006 -0.00087 -0.00105 -0.00078 -0.00085 -0.00103 -0.00076 -0.00007 -0.00001 -0.00008 -0.00001 0.00009 0.00012 0.00013 0.00016 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 -0.00003 -0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="115">2.65597 1.86672 2.26132 2.74273 2.73197 2.70018 2.70001 2.71060 2.65569 2.70490 2.86393 2.63741 2.06965 2.07224 2.65795 2.07399 2.62914 2.07080 2.71844 2.71912 2.06701 2.07804 2.09055 2.09046 1.95880 2.06753 2.07126 2.14440 2.08197 2.07538 2.12583 2.12518 2.03258 2.12542 2.05962 2.12298 2.10058 2.09589 2.08170 2.10560 2.13594 2.05632 2.09092 2.11433 2.12327 2.04559 2.12242 2.06721 2.09356 2.09570 2.09719 2.09030 2.08729 2.11476 2.08114 1.94356 1.93421 1.93364 1.88972 1.89007 1.87025 3.13494 3.14306 -0.00326 3.13826 0.00078 -3.14093 -3.14137 0.00011 3.14091 -0.00061 -0.00010 3.14157 -0.00015 -3.14129 3.14086 -0.00028 -0.00055 3.14096 3.14117 -0.00051 0.00007 -3.14131 3.14155 0.00016 -3.14135 -0.00077 0.00017 3.14075 0.00009 3.14129 -3.14050 0.00070 -0.00314 2.10157 -2.10791 3.13741 -1.04107 1.03264 0.00011 -3.14109 -3.14140 0.00059 0.00001 -3.14115 3.14117 0.00001 -0.00021 3.14152 3.14117 -0.00029 0.00017 -3.14155 3.14134 -0.00039</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">0.000799 0.000089 0.003701 0.000739</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">-9.883406e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="24">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="24">1 1 2 3 3 3 4 4 5 6 6 7 7 8 9 9 10 10 11 11 12 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="24">5 23 14 4 5 9 7 10 6 8 13 8 15 16 11 17 12 18 12 14 19 20 21 22</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="24">1.4052 0.9878 1.1971 1.4511 1.4457 1.429 1.4288 1.4345 1.4054 1.4312 1.5155 1.3957 1.0952 1.0966 1.4063 1.0975 1.3911 1.0958 1.4388 1.4389 1.0938 1.0997 1.1063 1.1063</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="24">-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =   -0.0008|-DE/DX =    0.0002|-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 =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="37">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="37">5 4 4 5 3 3 7 1 1 3 5 5 8 4 4 8 6 6 7 3 3 11 4 4 12 9 9 12 10 10 11 6 6 6 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="37">1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="37">23 5 9 9 7 10 10 3 6 6 8 13 13 8 15 15 7 16 16 11 17 17 12 18 18 12 14 14 11 19 19 20 21 22 21 22 22</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="37">112.2626 118.4805 118.6756 122.8439 119.2973 118.915 121.7877 121.794 116.4597 121.7463 118.0254 121.6351 120.3395 120.0646 119.2792 120.6562 122.3859 117.7915 119.8226 121.1372 121.6576 117.2052 121.607 118.4237 119.9694 120.0824 120.214 119.7036 119.5828 121.2008 119.2163 111.3582 110.8221 110.7886 108.2811 108.2972 107.1455</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="37">-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-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 =   -0.0002|-DE/DX =    0.0002|-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</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">2</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">14</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">11</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">19</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.6145</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">23 23 5 5 9 9 4 4 9 9 4 4 5 5 3 3 10 10 3 3 7 7 1 1 3 3 5 5 13 13 5 5 5 8 8 8 4 4 15 15 3 3 17 17 4 4 18 18 9 9 14</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="51">5 5 4 4 4 4 5 5 5 5 9 9 9 9 7 7 7 7 10 10 10 10 6 6 6 6 8 8 8 8 13 13 13 13 13 13 8 8 8 8 11 11 11 11 12 12 12 12 12 12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="51">3 6 7 10 7 10 1 6 1 6 11 17 11 17 8 15 8 15 12 18 12 18 8 13 8 13 7 16 7 16 20 21 22 20 21 22 6 16 6 16 12 14 12 14 11 19 11 19 10 19 10</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="51">-0.1285 179.8581 0.0369 -179.967 -179.9969 -0.0009 179.962 -0.0239 -0.0027 180.0114 0.0002 -179.9717 179.9648 -0.0071 -0.0305 179.9642 179.9736 -0.0317 0.0064 -179.9816 180.0023 0.0143 -179.983 -0.0425 0.0036 179.9441 0.0038 179.9847 -179.9375 0.0434 -0.1302 120.4714 -120.7295 179.8089 -59.5895 59.2096 0.01 -179.9706 -179.9847 0.0348 -0.0047 -179.9819 179.9684 -0.0088 -0.0109 179.9968 179.9769 -0.0155 0.01 -179.9975 179.9873</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.418668"
                                 y3="-2.315443"
                                 z3="0.162977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="4.555446"
                                 y3="-1.109668"
                                 z3="0.18999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.213554"
                                 y3="-0.182142"
                                 z3="0.042761">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.313582"
                                 y3="1.232241"
                                 z3="-0.053075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.431123"
                                 y3="-0.94286"
                                 z3="0.071463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.683664"
                                 y3="-0.343199"
                                 z3="0.009077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.600852"
                                 y3="1.841861"
                                 z3="-0.116696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.742566"
                                 y3="1.075358"
                                 z3="-0.086255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.07299"
                                 y3="-0.793364"
                                 z3="0.106495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.89036"
                                 y3="2.011623"
                                 z3="-0.083313">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.211299"
                                 y3="-0.016285"
                                 z3="0.075239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.119114"
                                 y3="1.410475"
                                 z3="-0.021299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.938461"
                                 y3="-1.146662"
                                 z3="0.039884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.508173"
                                 y3="-0.622164"
                                 z3="0.138806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.664935"
                                 y3="2.926323"
                                 z3="-0.18989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.725567"
                                 y3="1.547724"
                                 z3="-0.135309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.137816"
                                 y3="-1.881572"
                                 z3="0.18003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.804118"
                                 y3="3.096513"
                                 z3="-0.157003">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.039308"
                                 y3="1.995913"
                                 z3="-0.043724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.73149"
                                 y3="-2.227035"
                                 z3="0.114675">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.56622"
                                 y3="-0.878898"
                                 z3="0.901159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.535063"
                                 y3="-0.995531"
                                 z3="-0.870454">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.495178"
                                 y3="-2.676907"
                                 z3="0.203462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                        </bondArray>
                        <formula concise="C12H9NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">174.13449999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H9NO/c1-8-2-4-10-5-3-9(7-13)6-11(10)12(8)14/h2-6,14H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,8,12,7,10,9,14,6,11,4,3,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.3,13.1/rA:23ON1C3C3C3C3C3C3C3C3C3C3CC2HHHHHHHHH/rB:;;s3;s1s3;s5;s4;s6s7;s3;s4;s9;s10s11;s6;s2s11;s7;s8;s9;s10;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 6.094642 0.000000 2.453105 4.860591 0.000000 3.722090 5.408424 1.421151 0.000000 1.375687 5.990065 1.435963 2.448565 0.000000 2.348116 7.281821 2.475584 2.846605 1.390088 0.000000 4.170682 6.834148 2.458986 1.425745 2.796227 2.441882 0.000000 3.648610 7.623098 2.827340 2.434271 2.412045 1.422976 1.375487 0.000000 2.920321 3.497788 1.425780 2.459902 2.508816 3.784784 3.760805 4.252969 0.000000 4.910781 4.821826 2.459090 1.434513 3.760613 4.281048 2.497213 3.751633 2.817327 0.000000 4.297730 2.589146 2.430736 2.819629 3.758430 4.906314 4.245237 5.075287 1.378614 2.425372 0.000000 5.141238 3.511620 2.825221 2.439423 4.260396 5.113020 3.746110 4.873649 2.442870 1.369329 1.432990 0.000000 2.780388 8.495314 3.847758 4.336769 2.515805 1.490308 3.797394 2.526549 5.024331 5.771261 6.252883 6.575478 0.000000 5.209754 1.156313 3.748879 4.252229 4.950154 6.199476 5.677925 6.481047 2.441407 3.720096 1.432834 2.467132 7.465738 0.000000 5.259399 7.424734 3.438486 2.171356 3.885042 3.430331 1.088817 2.144318 4.628191 2.716168 4.873851 4.079858 4.670217 6.281787 0.000000 4.509414 8.703030 3.918977 3.427526 3.392674 2.163793 2.145059 1.091708 5.344653 4.639471 6.143031 5.847404 2.708456 7.557152 2.479863 0.000000 2.593096 3.503731 2.175570 3.443360 2.737228 4.123048 4.631663 4.885868 1.092615 3.909930 2.154679 3.441083 5.131113 2.684474 5.577464 5.959195 0.000000 5.859388 5.646665 3.438770 2.176135 4.622232 4.901410 2.712869 4.082774 3.908051 1.090804 3.423975 2.142511 6.366738 4.607383 2.475130 4.787198 5.000628 0.000000 6.205164 3.463803 3.915675 3.438772 5.351113 6.182770 4.643290 5.854852 3.415997 2.149370 2.179149 1.090870 7.653236 2.665986 4.797596 6.780324 4.324422 2.494038 0.000000 2.315015 8.362266 4.069721 4.865884 2.634893 2.158223 4.598811 3.453135 5.013832 6.274306 6.340797 6.890540 1.102559 7.415451 5.560621 3.783032 4.881983 6.998979 7.981359 0.000000 3.537748 9.152257 4.490882 4.842768 3.243658 2.151000 4.151140 2.849529 5.695568 6.252884 6.881934 7.126419 1.098897 8.114365 4.907907 2.769379 5.836215 6.764919 8.185438 1.769973 0.000000 3.538653 9.152864 4.491214 4.842724 3.244137 2.150997 4.150727 2.848964 5.696100 6.252822 6.882344 7.126570 1.098858 8.114903 4.907315 2.768369 5.836963 6.764665 8.185555 1.769975 1.775721 0.000000 0.992537 5.288215 2.515748 3.921763 1.974927 3.205222 4.663076 4.383398 2.452812 4.897374 3.797416 4.857132 3.771552 4.500330 5.737529 5.328948 1.816529 5.928784 5.864208 3.268636 4.504775 4.505662 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.5179845 0.4543717 0.3504687</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="43">-9.94315 -9.93858 -9.93502 -9.93033 -9.92713 -9.92290 -9.91733 -9.91206 -9.89117 -0.99917 -0.85896 -0.82469 -0.78237 -0.72989 -0.71887 -0.68719 -0.64166 -0.61205 -0.57846 -0.55910 -0.53750 -0.50778 -0.46381 -0.45518 -0.43687 -0.41836 -0.40542 -0.40185 -0.39037 -0.37509 -0.35799 -0.35288 -0.34802 -0.34034 -0.32813 -0.32014 -0.31234 -0.30510 -0.30201 -0.29032 -0.26287 -0.23714 -0.19756</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="110">-0.09447 -0.06768 -0.02112 -0.00648 0.00792 0.00828 0.07389 0.07398 0.09532 0.10284 0.11128 0.12196 0.12667 0.14456 0.14969 0.15274 0.16573 0.18159 0.19211 0.19403 0.21108 0.22020 0.23387 0.23784 0.24901 0.24938 0.25633 0.26381 0.27609 0.27680 0.28303 0.29736 0.32262 0.32303 0.32844 0.34521 0.35079 0.35274 0.35656 0.37543 0.37847 0.38296 0.38531 0.39433 0.39529 0.40380 0.42269 0.42388 0.43800 0.43897 0.45050 0.47181 0.49067 0.50841 0.50946 0.52092 0.54697 0.54808 0.57561 0.60225 0.62301 0.63034 0.63918 0.65689 0.70062 0.72056 0.73100 0.73679 0.74963 0.78918 0.81334 0.84939 0.88935 0.89644 0.92677 0.94265 0.95266 0.97530 0.98516 0.99863 1.02065 1.07247 1.08255 1.09009 1.10708 1.12577 1.14429 1.19411 1.19621 1.22682 1.28327 1.32991 1.35201 1.40104 1.42663 1.71254 22.23994 22.45097 22.53809 22.56524 22.57820 22.63566 22.63952 22.68629 22.70789 22.74021 22.76856 22.79896 31.49564 41.50785</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="158">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="158">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</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="158">-18.80998 -14.01505 -9.97929 -9.95985 -9.94744 -9.94315 -9.93858 -9.93502 -9.93033 -9.92713 -9.92290 -9.91733 -9.91206 -9.89117 -0.99917 -0.85896 -0.82469 -0.78237 -0.72989 -0.71887 -0.68719 -0.64166 -0.61205 -0.57846 -0.55910 -0.53750 -0.50778 -0.46381 -0.45518 -0.43687 -0.41836 -0.40542 -0.40185 -0.39037 -0.37509 -0.35799 -0.35288 -0.34802 -0.34034 -0.32813 -0.32014 -0.31234 -0.30510 -0.30201 -0.29032 -0.26287 -0.23714 -0.19756 -0.09447 -0.06768 -0.02112 -0.00648 0.00792 0.00828 0.07389 0.07398 0.09532 0.10284 0.11128 0.12196 0.12667 0.14456 0.14969 0.15274 0.16573 0.18159 0.19211 0.19403 0.21108 0.22020 0.23387 0.23784 0.24901 0.24938 0.25633 0.26381 0.27609 0.27680 0.28303 0.29736 0.32262 0.32303 0.32844 0.34521 0.35079 0.35274 0.35656 0.37543 0.37847 0.38296 0.38531 0.39433 0.39529 0.40380 0.42269 0.42388 0.43800 0.43897 0.45050 0.47181 0.49067 0.50841 0.50946 0.52092 0.54697 0.54808 0.57561 0.60225 0.62301 0.63034 0.63918 0.65689 0.70062 0.72056 0.73100 0.73679 0.74963 0.78918 0.81334 0.84939 0.88935 0.89644 0.92677 0.94265 0.95266 0.97530 0.98516 0.99863 1.02065 1.07247 1.08255 1.09009 1.10708 1.12577 1.14429 1.19411 1.19621 1.22682 1.28327 1.32991 1.35201 1.40104 1.42663 1.71254 22.23994 22.45097 22.53809 22.56524 22.57820 22.63566 22.63952 22.68629 22.70789 22.74021 22.76856 22.79896 31.49564 41.50785</array>
                     <matrix cols="158"
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-12.2970 12.1565 0.1404 4.7794 -0.6710 -0.6524</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-137.6211 14.0964 -7.5598 9.7494 54.1002 -9.6687 7.1317 -3.8346 -3.7809 1.0465</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3555.4757 -843.0013 -101.4935 174.3253 -51.6553 -44.6413 18.3238 -24.2482 30.0824 -698.2891 -531.2457 -187.7373 16.5531 -7.0691 -8.9881</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="-1.427601"
                                 y3="-2.365113"
                                 z3="0.167141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="4.620977"
                                 y3="-1.138754"
                                 z3="0.192291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.217388"
                                 y3="-0.191317"
                                 z3="0.044351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.313456"
                                 y3="1.253252"
                                 z3="-0.054272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.43946"
                                 y3="-0.963087"
                                 z3="0.073709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.70263"
                                 y3="-0.350427"
                                 z3="0.009983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.602878"
                                 y3="1.86549"
                                 z3="-0.118145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.753795"
                                 y3="1.076659"
                                 z3="-0.086207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.078836"
                                 y3="-0.789639"
                                 z3="0.107478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.893341"
                                 y3="2.028157"
                                 z3="-0.084844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.244735"
                                 y3="-0.003971"
                                 z3="0.075443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.14686"
                                 y3="1.428113"
                                 z3="-0.022472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.982114"
                                 y3="-1.162024"
                                 z3="0.039695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.539941"
                                 y3="-0.627344"
                                 z3="0.139839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.675045"
                                 y3="2.955778"
                                 z3="-0.191977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.741417"
                                 y3="1.55069"
                                 z3="-0.135959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.208365"
                                 y3="-1.876902"
                                 z3="0.18226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.811418"
                                 y3="3.118377"
                                 z3="-0.159131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.062838"
                                 y3="2.025468"
                                 z3="-0.046345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.771691"
                                 y3="-2.238946"
                                 z3="0.11214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.611459"
                                 y3="-0.872604"
                                 z3="0.902309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.580232"
                                 y3="-0.985712"
                                 z3="-0.874102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.510442"
                                 y3="-2.729842"
                                 z3="0.205815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                        </bondArray>
                        <formula concise="C12H9NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">174.13449999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H9NO/c1-8-2-4-10-5-3-9(7-13)6-11(10)12(8)14/h2-6,14H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,8,12,7,10,9,14,6,11,4,3,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.3,13.1/rA:23ON1C3C3C3C3C3C3C3C3C3C3CC2HHHHHHHHH/rB:;;s3;s1s3;s5;s4;s6s7;s3;s4;s9;s10s11;s6;s2s11;s7;s8;s9;s10;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 6.171700 0.000000 2.491000 4.932475 0.000000 3.792480 5.489182 1.451115 0.000000 1.405185 6.064143 1.445666 2.489261 0.000000 2.389426 7.368170 2.490567 2.878206 1.405351 0.000000 4.243831 6.917964 2.485244 1.428819 2.839782 2.477127 0.000000 3.697129 7.705380 2.838691 2.446928 2.431792 1.431239 1.395666 0.000000 2.961065 3.560314 1.429046 2.477507 2.524488 3.808136 3.780503 4.267276 0.000000 4.975047 4.899122 2.485252 1.434494 3.796662 4.312502 2.501735 3.769212 2.830436 0.000000 4.366857 2.635890 2.469436 2.853380 3.806993 4.959913 4.282112 5.116560 1.406278 2.445711 0.000000 5.215485 3.571580 2.866477 2.466728 4.311471 5.165445 3.776372 4.913655 2.464952 1.391134 1.438761 0.000000 2.826518 8.604476 3.887860 4.393340 2.550651 1.515470 3.853766 2.556622 5.075085 5.827764 6.333720 6.654097 0.000000 5.262799 1.197051 3.783749 4.292201 4.991145 6.250059 5.720958 6.524250 2.466662 3.755883 1.438854 2.488358 7.541699 0.000000 5.338733 7.520156 3.476323 2.184372 3.934920 3.468099 1.095166 2.169327 4.658506 2.732868 4.918974 4.119400 4.725731 6.336004 0.000000 4.558412 8.790364 3.935210 3.441810 3.414973 2.171318 2.161658 1.096621 5.363883 4.659568 6.188350 5.890646 2.729030 7.605134 2.499460 0.000000 2.680838 3.491545 2.212010 3.488517 2.803180 4.201867 4.690290 4.949172 1.097502 3.926840 2.143208 3.441775 5.241417 2.645645 5.639938 6.029095 0.000000 5.931974 5.723583 3.471876 2.180603 4.666799 4.940621 2.720336 4.109097 3.926217 1.095814 3.443615 2.158489 6.429565 4.643775 2.491990 4.815235 5.022641 0.000000 6.283853 3.535116 3.960081 3.463487 5.405235 6.236078 4.669009 5.893644 3.447427 2.169839 2.191518 1.093809 7.732972 2.701797 4.830550 6.821387 4.326641 2.505207 0.000000 2.348127 8.464852 4.102493 4.917573 2.658682 2.172517 4.647921 3.474002 5.062423 6.325306 6.418242 6.963813 1.099677 7.487188 5.610131 3.797869 4.993691 7.055450 8.057365 0.000000 3.592354 9.263522 4.528586 4.889492 3.279686 2.170838 4.194048 2.868397 5.746137 6.300135 6.960288 7.198846 1.106318 8.190654 4.947372 2.776206 5.949574 6.816316 8.257941 1.787867 0.000000 3.595276 9.264063 4.528689 4.887786 3.280747 2.170387 4.191117 2.865314 5.746912 6.298122 6.960288 7.197610 1.106280 8.191075 4.943759 2.771606 5.951300 6.813561 8.256446 1.788017 1.780281 0.000000 0.987777 5.372449 2.560481 3.996434 2.000487 3.241243 4.734495 4.428020 2.509953 4.969270 3.877933 4.939834 3.812894 4.564039 5.817286 5.373915 1.918947 6.006843 5.953561 3.299318 4.555522 4.557565 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4762712 0.4450794 0.3427179</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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="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= 5253 NPrTT= 27349 LenC2= 4886 LenP2D= 17054.</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= 158 RedAO= T EigKep= 3.47D-04 NBF= 158</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158</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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-591.649675317576</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.721946362568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.072271044992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.775621599279</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053675236711</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.379020059289</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.396601539990</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.820209468025</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.441189408736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.857500382927</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.037290914903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.857811434363</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000311051435</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.857867535739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000056101377</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.857880150046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012614306</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.857881998823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001848777</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.857865328812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000016670011</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.857865499403</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000170590</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.857865451604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000047798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.857865523639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000072035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.857865530424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006784</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.857865530743</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000319</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.857865530755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.857865530758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000003</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-591.857865531</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">5.894987558918e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.938535254877e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.764061695272e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=81000785.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       95384 IEndB=       95384 NGot=   402653184 MDV=   323662160</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   323662160 LenY=   323636755</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=  12561 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">-1.49350093e+00 7.06652326e-01 -7.39612044e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="23">8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007107716 -0.023982551 0.001735246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.081052794 -0.037423866 0.003934344</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001112930 -0.010654848 0.000728542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000315259 0.017064590 -0.001164545</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003307320 0.007520499 -0.000442723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001966170 0.007111756 -0.000473757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011293183 0.011664953 -0.000579032</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009515790 -0.005156168 0.000154919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.020122354 -0.007484399 0.000162280</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015930547 0.005721785 -0.000685806</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017543238 0.004417732 0.000049665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.015184925 -0.001934240 0.000380060</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006877843 -0.014067023 0.000796023</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.075114813 0.033830305 -0.003594113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000066741 0.004625129 -0.000289062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002719733 0.001343686 -0.000148996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006949191 -0.002311145 0.000252940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000027708 0.003215555 -0.000199173</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001755274 0.001076505 -0.000041493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000688866 0.001327860 -0.000079124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003383545 0.002527212 0.002920417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003250165 0.002153292 -0.003341534</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005298324 -0.000586619 -0.000075079</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.081052794</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016179815</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">-591.865421887173</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.865438472217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016585044</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.865432818523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005653695</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.865440488710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007670187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.865440687109</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000198399</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.865440798203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000111094</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.865440803866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005664</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.865440805021</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001154</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.865440805062</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.865440805082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000020</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">-591.865440805</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">5.888444274426e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.920603050586e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.678394479305e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=81000785.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       95384 IEndB=       95384 NGot=   402653184 MDV=   323662160</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   323662160 LenY=   323636755</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=  12561 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="158">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="158">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</array>
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                  </module>
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               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT778.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-25T12:11:15.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O N C C C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.418404 0.007593 0.215646 0.445626 -0.031164 0.320139 -0.480258 -0.327494 -0.497191 -0.417593 0.404360 -0.407823 -0.825755 -0.286471 0.244575 0.241790 0.203361 0.252455 0.261659 0.271845 0.231553 0.231523 0.360031</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
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                               delimiter="|"
                               dictRef="cc:occupation"
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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">5   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <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">6   C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <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">7   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">8   C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">11  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">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">14  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">15  H  1S</scalar>
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                           <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>
                        </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="158">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="158">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  H  1S|2S|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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="158">1.13229 0.85946 0.94728 0.89770 1.12134 1.02652 1.31018 0.33234 0.27684 0.52218 1.16045 0.82962 0.95327 0.76739 1.01567 0.85511 0.82974 0.16846 0.20725 0.23281 1.17428 0.81383 0.74690 0.44654 0.90645 0.91317 0.80783 -0.06540 -0.22235 0.23017 1.17436 0.81383 0.75703 0.45085 0.93249 0.90300 0.76895 -0.08709 -0.36278 0.19953 1.17442 0.81379 0.76632 0.38325 0.96256 0.74963 0.82075 0.11585 0.04926 0.20774 1.17436 0.81399 0.75339 0.40456 0.89995 0.91130 0.77931 -0.13010 -0.14654 0.23127 1.17434 0.81403 0.74830 0.55342 0.90990 0.93843 0.77957 0.11470 0.19322 0.25205 1.17440 0.81402 0.75286 0.55741 0.94459 0.91288 0.74978 0.16541 0.01221 0.23899 1.17435 0.81391 0.74617 0.59841 0.91453 0.93206 0.76909 0.11054 0.19036 0.25416 1.17438 0.81398 0.75367 0.55493 0.91880 0.94272 0.75237 0.08123 0.18138 0.24379 1.17430 0.81404 0.75297 0.40041 0.88069 0.92141 0.82701 -0.13440 -0.24424 0.20916 1.17438 0.81401 0.75159 0.57501 0.95121 0.89851 0.76045 0.16156 0.08176 0.23531 1.17417 0.81433 0.72131 0.73557 0.87930 0.93671 0.92285 0.17168 0.24115 0.21386 1.17459 0.81360 0.78604 0.34255 0.92402 0.81636 0.78997 0.16298 0.24985 0.21391 0.51506 0.24155 0.51519 0.24782 0.51669 0.27225 0.51449 0.23634 0.51308 0.22691 0.50727 0.22070 0.50700 0.26369 0.50703 0.26383 0.48357 0.15368</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="23">O N C C C C C C C C C C C C H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="23">-0.426139 -0.019778 0.248581 0.449825 -0.043563 0.308511 -0.477955 -0.322559 -0.503579 -0.417237 0.398640 -0.403801 -0.810911 -0.273879 0.243391 0.236994 0.211060 0.249170 0.260003 0.272027 0.229306 0.229137 0.362758</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">-1.56208327e+00 7.58790174e-01 -8.01264449e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.9704 1.9287 -0.2037</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.4188</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-97.0573 -72.3821 -85.0161</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">4.7747 -0.6595 -0.6835</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-12.2388 12.4364 -0.1976 4.7747 -0.6595 -0.6835</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-145.3016 15.6542 -7.7858 9.0460 56.0672 -9.9147 6.2938 -3.5306 -3.9132 1.0471</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-3637.9095 -861.5467 -103.0598 180.9696 -52.8134 -45.8764 18.6916 -24.9286 31.1216 -716.2542 -545.9211 -192.9601 16.9115 -7.2054 -9.3293</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">-591.8654408</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.872E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.735E-4</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-9.0992381,9.246147,-0.1469089,3.5498817,-0.4903352,-0.5081985</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C12H9N1O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.5620833 0.7587902 -0.0801264</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="-1.42760085"
                        y3="-2.36511262"
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000003552 -0.000216544 0.000039742</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000724453 0.000338490 -0.000016463</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000169803 -0.000308712 0.000030950</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000018466 0.000230068 -0.000017408</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000068293 0.000317255 -0.000031185</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000028352 -0.000165579 0.000005918</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000007710 -0.000094522 0.000009166</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000053394 0.000091770 -0.000013242</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000134501 -0.000076956 0.000004090</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000154774 0.000064281 -0.000008413</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000187261 0.000394323 -0.000007914</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000047159 -0.000243210 0.000019136</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000027364 0.000029042 -0.000010039</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000716339 -0.000470952 0.000008784</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000005182 0.000033495 -0.000004923</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000035098 0.000033007 -0.000002962</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000027320 -0.000005686 0.000006755</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000029618 0.000009114 -0.000001780</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000022417 0.000057521 -0.000005054</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000013832 -0.000004603 -0.000001939</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000019483 -0.000031048 0.000007459</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000014712 -0.000018936 0.000008257</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000017784 0.000038383 -0.000018935</array>
                     </property>
                  </atom>
                  <atom elementType="N"
                        id="a2"
                        x3="4.62097727"
                        y3="-1.13875393"
                        z3="0.19229076"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.21738846"
                        y3="-0.1913169"
                        z3="0.04435077"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.31345644"
                        y3="1.25325163"
                        z3="-0.05427198"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.43946037"
                        y3="-0.96308716"
                        z3="0.07370855"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.7026305"
                        y3="-0.35042728"
                        z3="0.00998297"/>
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                        id="a7"
                        x3="-1.60287792"
                        y3="1.86548961"
                        z3="-0.11814471"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.75379513"
                        y3="1.07665862"
                        z3="-0.0862072"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.07883607"
                        y3="-0.7896389"
                        z3="0.1074782"/>
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                        id="a10"
                        x3="0.89334132"
                        y3="2.02815715"
                        z3="-0.08484385"/>
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                        x3="2.24473452"
                        y3="-0.00397143"
                        z3="0.07544321"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.14686033"
                        y3="1.42811324"
                        z3="-0.02247171"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.98211448"
                        y3="-1.16202353"
                        z3="0.03969515"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.53994063"
                        y3="-0.62734431"
                        z3="0.13983874"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.6750452"
                        y3="2.95577787"
                        z3="-0.19197658"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.74141695"
                        y3="1.55068985"
                        z3="-0.13595859"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.20836474"
                        y3="-1.87690181"
                        z3="0.1822597"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.81141775"
                        y3="3.11837686"
                        z3="-0.15913111"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.06283756"
                        y3="2.02546809"
                        z3="-0.046345"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.77169075"
                        y3="-2.23894609"
                        z3="0.11214027"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.61145854"
                        y3="-0.87260352"
                        z3="0.90230854"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.58023176"
                        y3="-0.98571245"
                        z3="-0.87410162"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.51044185"
                        y3="-2.72984197"
                        z3="0.20581463"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">174.13449999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H9NO/c1-8-2-4-10-5-3-9(7-13)6-11(10)12(8)14/h2-6,14H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,8,12,7,10,9,14,6,11,4,3,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.3,13.1/rA:23ON1C3C3C3C3C3C3C3C3C3C3CC2HHHHHHHHH/rB:;;s3;s1s3;s5;s4;s6s7;s3;s4;s9;s10s11;s6;s2s11;s7;s8;s9;s10;s12;s13;s13;s13;s1;/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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000278444</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">25-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">63</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C12H9NO)]</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="-1.4276"
                        y3="-2.36511"
                        z3="0.16714"/>
                  <atom elementType="N"
                        id="a2"
                        x3="4.62098"
                        y3="-1.13875"
                        z3="0.19229"/>
                  <atom elementType="C"
                        id="a3"
                        x3="-0.21739"
                        y3="-0.19132"
                        z3="0.04435"/>
                  <atom elementType="C"
                        id="a4"
                        x3="-0.31346"
                        y3="1.25325"
                        z3="-0.05427"/>
                  <atom elementType="C"
                        id="a5"
                        x3="-1.43946"
                        y3="-0.96309"
                        z3="0.07371"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-2.70263"
                        y3="-0.35043"
                        z3="0.00998"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.60288"
                        y3="1.86549"
                        z3="-0.11815"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.7538"
                        y3="1.07666"
                        z3="-0.08621"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.07884"
                        y3="-0.78964"
                        z3="0.10748"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.89334"
                        y3="2.02816"
                        z3="-0.08484"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.24473"
                        y3="-0.00397"
                        z3="0.07544"/>
                  <atom elementType="C"
                        id="a12"
                        x3="2.14686"
                        y3="1.42811"
                        z3="-0.02247"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-3.98211"
                        y3="-1.16202"
                        z3="0.0397"/>
                  <atom elementType="C"
                        id="a14"
                        x3="3.53994"
                        y3="-0.62734"
                        z3="0.13984"/>
                  <atom elementType="H"
                        id="a15"
                        x3="-1.67505"
                        y3="2.95578"
                        z3="-0.19198"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.74142"
                        y3="1.55069"
                        z3="-0.13596"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.20837"
                        y3="-1.8769"
                        z3="0.18226"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.81142"
                        y3="3.11838"
                        z3="-0.15913"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.06284"
                        y3="2.02547"
                        z3="-0.04635"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.77169"
                        y3="-2.23895"
                        z3="0.11214"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.61146"
                        y3="-0.8726"
                        z3="0.90231"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.58023"
                        y3="-0.98571"
                        z3="-0.8741"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.51044"
                        y3="-2.72984"
                        z3="0.20582"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
               </bondArray>
               <formula concise="C12H9NO"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">174.13449999999995</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/C12H9NO/c1-8-2-4-10-5-3-9(7-13)6-11(10)12(8)14/h2-6,14H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,8,12,7,10,9,14,6,11,4,3,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.3,13.1/rA:23ON1C3C3C3C3C3C3C3C3C3C3CC2HHHHHHHHH/rB:;;s3;s1s3;s5;s4;s6s7;s3;s4;s9;s10s11;s6;s2s11;s7;s8;s9;s10;s12;s13;s13;s13;s1;/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-7620.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=000278444-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000278444</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="23">0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="23">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000725 0.000175 0.005087 0.001736</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">NO YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.296398e-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">772.0537215568</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">158</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">372</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">158</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">48</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">23</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">23</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.427601"
                                 y3="-2.365113"
                                 z3="0.167141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="4.620977"
                                 y3="-1.138754"
                                 z3="0.192291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="-0.217388"
                                 y3="-0.191317"
                                 z3="0.044351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="-0.313456"
                                 y3="1.253252"
                                 z3="-0.054272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="-1.43946"
                                 y3="-0.963087"
                                 z3="0.073709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.70263"
                                 y3="-0.350427"
                                 z3="0.009983">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.602878"
                                 y3="1.86549"
                                 z3="-0.118145">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.753795"
                                 y3="1.076659"
                                 z3="-0.086207">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.078836"
                                 y3="-0.789639"
                                 z3="0.107478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.893341"
                                 y3="2.028157"
                                 z3="-0.084844">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.244735"
                                 y3="-0.003971"
                                 z3="0.075443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.14686"
                                 y3="1.428113"
                                 z3="-0.022472">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.982114"
                                 y3="-1.162024"
                                 z3="0.039695">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="3.539941"
                                 y3="-0.627344"
                                 z3="0.139839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="-1.675045"
                                 y3="2.955778"
                                 z3="-0.191977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="-3.741417"
                                 y3="1.55069"
                                 z3="-0.135959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.208365"
                                 y3="-1.876902"
                                 z3="0.18226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.811418"
                                 y3="3.118377"
                                 z3="-0.159131">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="3.062838"
                                 y3="2.025468"
                                 z3="-0.046345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="-3.771691"
                                 y3="-2.238946"
                                 z3="0.11214">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="-4.611459"
                                 y3="-0.872604"
                                 z3="0.902309">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="-4.580232"
                                 y3="-0.985712"
                                 z3="-0.874102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="-0.510442"
                                 y3="-2.729842"
                                 z3="0.205815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                        </bondArray>
                        <formula concise="C12H9NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">174.13449999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H9NO/c1-8-2-4-10-5-3-9(7-13)6-11(10)12(8)14/h2-6,14H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,8,12,7,10,9,14,6,11,4,3,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.3,13.1/rA:23ON1C3C3C3C3C3C3C3C3C3C3CC2HHHHHHHHH/rB:;;s3;s1s3;s5;s4;s6s7;s3;s4;s9;s10s11;s6;s2s11;s7;s8;s9;s10;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="276">0.000000 6.171700 0.000000 2.491000 4.932474 0.000000 3.792480 5.489182 1.451115 0.000000 1.405186 6.064142 1.445666 2.489261 0.000000 2.389426 7.368169 2.490567 2.878206 1.405351 0.000000 4.243832 6.917964 2.485245 1.428819 2.839782 2.477127 0.000000 3.697130 7.705380 2.838691 2.446929 2.431792 1.431239 1.395666 0.000000 2.961065 3.560314 1.429045 2.477508 2.524488 3.808136 3.780503 4.267276 0.000000 4.975047 4.899122 2.485252 1.434493 3.796662 4.312501 2.501735 3.769211 2.830436 0.000000 4.366858 2.635889 2.469436 2.853380 3.806993 4.959913 4.282112 5.116561 1.406279 2.445711 0.000000 5.215485 3.571580 2.866476 2.466727 4.311471 5.165444 3.776372 4.913655 2.464952 1.391134 1.438760 0.000000 2.826518 8.604476 3.887860 4.393340 2.550651 1.515471 3.853767 2.556623 5.075084 5.827763 6.333720 6.654096 0.000000 5.262800 1.197051 3.783749 4.292201 4.991145 6.250059 5.720958 6.524250 2.466663 3.755883 1.438853 2.488357 7.541699 0.000000 5.338733 7.520156 3.476323 2.184372 3.934920 3.468099 1.095165 2.169326 4.658506 2.732868 4.918974 4.119399 4.725731 6.336004 0.000000 4.558413 8.790364 3.935210 3.441810 3.414973 2.171318 2.161658 1.096621 5.363883 4.659567 6.188350 5.890646 2.729030 7.605135 2.499461 0.000000 2.680839 3.491545 2.212010 3.488517 2.803180 4.201867 4.690291 4.949173 1.097502 3.926840 2.143209 3.441775 5.241417 2.645646 5.639938 6.029095 0.000000 5.931975 5.723583 3.471876 2.180603 4.666799 4.940621 2.720337 4.109096 3.926217 1.095815 3.443614 2.158489 6.429566 4.643775 2.491990 4.815235 5.022641 0.000000 6.283854 3.535116 3.960081 3.463487 5.405235 6.236078 4.669010 5.893645 3.447427 2.169840 2.191517 1.093809 7.732972 2.701796 4.830551 6.821388 4.326641 2.505207 0.000000 2.348127 8.464852 4.102493 4.917574 2.658683 2.172517 4.647922 3.474002 5.062423 6.325306 6.418243 6.963813 1.099676 7.487188 5.610131 3.797869 4.993691 7.055451 8.057365 0.000000 3.592354 9.263522 4.528587 4.889493 3.279686 2.170839 4.194049 2.868398 5.746138 6.300136 6.960289 7.198847 1.106319 8.190655 4.947373 2.776207 5.949574 6.816317 8.257942 1.787867 0.000000 3.595277 9.264063 4.528689 4.887787 3.280748 2.170388 4.191117 2.865314 5.746912 6.298122 6.960289 7.197610 1.106280 8.191075 4.943759 2.771606 5.951300 6.813561 8.256446 1.788018 1.780282 0.000000 0.987777 5.372449 2.560481 3.996434 2.000487 3.241243 4.734495 4.428020 2.509953 4.969270 3.877934 4.939834 3.812893 4.564039 5.817286 5.373915 1.918947 6.006843 5.953561 3.299318 4.555522 4.557565 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C12H9NO</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="1.405343"
                                 y3="-2.263415"
                                 z3="-0.000413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-4.690716"
                                 y3="-1.300115"
                                 z3="0.000928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="0.103333"
                                 y3="-0.139774"
                                 z3="-0.000825">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="0.137693"
                                 y3="1.310934"
                                 z3="-0.000184">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="1.357364"
                                 y3="-0.859049"
                                 z3="-0.00062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.593388"
                                 y3="-0.190276"
                                 z3="-0.00032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.399962"
                                 y3="1.980413"
                                 z3="-0.000178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.58362"
                                 y3="1.240929"
                                 z3="-0.000142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.166327"
                                 y3="-0.795621"
                                 z3="-0.000891">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.101198"
                                 y3="2.034066"
                                 z3="0.00034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.364812"
                                 y3="-0.059921"
                                 z3="-0.000353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.328112"
                                 y3="1.378371"
                                 z3="0.00038">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="3.906504"
                                 y3="-0.946832"
                                 z3="0.001156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.63238"
                                 y3="-0.740782"
                                 z3="-0.000037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="1.425546"
                                 y3="3.07528"
                                 z3="-0.00029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="3.550234"
                                 y3="1.758843"
                                 z3="0.000351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="-1.249359"
                                 y3="-1.889978"
                                 z3="-0.000904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="-1.065858"
                                 y3="3.12931"
                                 z3="0.000512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="-3.268841"
                                 y3="1.936445"
                                 z3="0.000834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="3.742247"
                                 y3="-2.034167"
                                 z3="0.004231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="4.509633"
                                 y3="-0.689495"
                                 z3="-0.889885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="4.509957"
                                 y3="-0.684221"
                                 z3="0.890389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.504509"
                                 y3="-2.66863"
                                 z3="0.001621">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a5" order="S"/>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a4" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a9" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a6 a13" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a15" order="S"/>
                           <bond atomRefs2="a8 a16" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a17" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a18" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a19" order="S"/>
                           <bond atomRefs2="a13 a21" order="S"/>
                           <bond atomRefs2="a13 a22" order="S"/>
                           <bond atomRefs2="a13 a20" order="S"/>
                        </bondArray>
                        <formula concise="C12H9NO"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">174.13449999999995</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C12H9NO/c1-8-2-4-10-5-3-9(7-13)6-11(10)12(8)14/h2-6,14H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,8,12,7,10,9,14,6,11,4,3,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.3,13.1/rA:23ON1C3C3C3C3C3C3C3C3C3C3CC2HHHHHHHHH/rB:;;s3;s1s3;s5;s4;s6s7;s3;s4;s9;s10s11;s6;s2s11;s7;s8;s9;s10;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">1.4762709 0.4450795 0.3427179</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= 5253 NPrTT= 27349 LenC2= 4886 LenP2D= 17054.</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= 158 RedAO= T EigKep= 3.47D-04 NBF= 158</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 158 1.00D-06 EigRej= -1.00D+00 NBFU= 158</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= 155 155 155 155 155 MxSgAt= 23 MxSgA2= 23.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-591.670747654675</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.737009864146</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.066262209471</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.765789730354</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028779866208</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.435830905718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.329958824636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.836558546719</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.400727641001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.864621149298</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.028062602578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.865299942970</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000678793673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.865399263787</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000099320817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.865415747996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016484209</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.865419590458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003842462</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.865420754067</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001163608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.865420909756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000155689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.865420895892</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000013863</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.865420984041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000088149</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.865421007936</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000023895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.865421008999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.865421009050</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">-591.865421009063</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-591.865421009057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-591.865421009</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">5.888444815638e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-2.920603094862e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">9.678394707325e+02</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=81001045.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=       95644 IEndB=       95644 NGot=   402653184 MDV=   323661900</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   323661900 LenY=   323636495</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=  12561 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    23.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     24 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652792 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=80912342.</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= 12561 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 0 Test12= 7.33D-15 1.39D-09 XBig12= 7.92D+02 1.77D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 69 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 1 Test12= 7.33D-15 1.39D-09 XBig12= 2.03D+02 3.57D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 2 Test12= 7.33D-15 1.39D-09 XBig12= 1.37D+00 2.01D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">69 vectors produced by pass 3 Test12= 7.33D-15 1.39D-09 XBig12= 6.88D-04 3.21D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">55 vectors produced by pass 4 Test12= 7.33D-15 1.39D-09 XBig12= 1.19D-07 8.99D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">11 vectors produced by pass 5 Test12= 7.33D-15 1.39D-09 XBig12= 1.18D-11 3.93D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 7.33D-15 1.39D-09 XBig12= 2.41D-15 6.34D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.07D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 344 with 72 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 148.76 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">244.121 11.131 144.099 -0.022 0.008 58.064</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">522.123 34.007 322.709 -0.089 0.036 87.088</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">PT935.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-25T12:15:15.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="48">-18.81027 -14.02156 -9.98502 -9.96302 -9.95421 -9.94610 -9.94515 -9.94036 -9.93434 -9.93069 -9.93018 -9.92286 -9.91799 -9.89611 -0.98911 -0.84365 -0.81813 -0.77710 -0.72775 -0.71530 -0.68426 -0.63999 -0.61032 -0.57559 -0.55891 -0.53279 -0.50726 -0.46096 -0.45486 -0.43676 -0.41503 -0.40329 -0.39661 -0.39012 -0.37102 -0.35897 -0.34792 -0.34747 -0.34160 -0.32360 -0.32346 -0.31123 -0.30553 -0.29992 -0.28660 -0.26200 -0.23630 -0.19910</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="110">-0.09925 -0.07268 -0.02587 -0.02060 0.00037 0.00912 0.06380 0.06899 0.09036 0.09865 0.10842 0.11448 0.12221 0.13889 0.14065 0.15073 0.16039 0.17828 0.18499 0.18670 0.20586 0.21369 0.23343 0.23427 0.24043 0.25029 0.25338 0.26049 0.27163 0.27563 0.27768 0.29857 0.31676 0.32331 0.32399 0.33921 0.34853 0.35104 0.35474 0.36715 0.36778 0.37667 0.38293 0.38803 0.39553 0.39788 0.41530 0.41680 0.42836 0.43616 0.43887 0.46908 0.48084 0.49419 0.50794 0.51054 0.53741 0.54322 0.56618 0.59323 0.61499 0.61743 0.62589 0.64472 0.69037 0.71369 0.72619 0.73116 0.74297 0.78426 0.80984 0.82903 0.87100 0.88764 0.91065 0.93147 0.94886 0.97148 0.98070 0.99544 1.00964 1.06209 1.06944 1.08691 1.10459 1.12167 1.14392 1.18764 1.19338 1.22293 1.27151 1.32281 1.34249 1.39360 1.41888 1.70307 22.23601 22.44927 22.53235 22.56266 22.57556 22.62507 22.62851 22.66918 22.69205 22.72972 22.75013 22.77793 31.47778 41.50270</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="23">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="23">O N C C C C C C C C C C C C H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="23">-0.426176 -0.019778 0.248445 0.449691 -0.043418 0.308533 -0.477909 -0.322584 -0.503511 -0.417182 0.398679 -0.403828 -0.810902 -0.273882 0.243388 0.236997 0.211053 0.249169 0.260008 0.272023 0.229300 0.229136 0.362750</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="14">1 2 3 4 5 6 7 8 9 10 11 12 13 14</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="14">O N C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="14">-0.063426 -0.019778 0.248445 0.449691 -0.043418 0.308533 -0.234521 -0.085587 -0.292458 -0.168014 0.398679 -0.143821 -0.080444 -0.273882</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">1.52849327e+00 8.28275503e-01 1.48493798e-03</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.44120546e+02 1.11306121e+01 1.44099226e+02 -2.21820588e-02 8.02618792e-03 5.80639651e+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">-72.2187 -6.5428 -3.5843 -0.0007 -0.0006 0.0005 7.2824 58.3790 112.6604</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="63">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="63">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
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               <property>
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                        x3="-1.675045"
                        y3="2.955778"
                        z3="-0.191977"/>
                  <atom elementType="H"
                        id="a16"
                        x3="-3.741417"
                        y3="1.55069"
                        z3="-0.135959"/>
                  <atom elementType="H"
                        id="a17"
                        x3="1.208365"
                        y3="-1.876902"
                        z3="0.18226"/>
                  <atom elementType="H"
                        id="a18"
                        x3="0.811418"
                        y3="3.118377"
                        z3="-0.159131"/>
                  <atom elementType="H"
                        id="a19"
                        x3="3.062838"
                        y3="2.025468"
                        z3="-0.046345"/>
                  <atom elementType="H"
                        id="a20"
                        x3="-3.771691"
                        y3="-2.238946"
                        z3="0.11214"/>
                  <atom elementType="H"
                        id="a21"
                        x3="-4.611459"
                        y3="-0.872604"
                        z3="0.902309"/>
                  <atom elementType="H"
                        id="a22"
                        x3="-4.580232"
                        y3="-0.985712"
                        z3="-0.874102"/>
                  <atom elementType="H"
                        id="a23"
                        x3="-0.510442"
                        y3="-2.729842"
                        z3="0.205815"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a5" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a4" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a9" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a6 a13" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a15" order="S"/>
                  <bond atomRefs2="a8 a16" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a17" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a18" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a19" order="S"/>
                  <bond atomRefs2="a13 a21" order="S"/>
                  <bond atomRefs2="a13 a22" order="S"/>
                  <bond atomRefs2="a13 a20" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">174.13449999999995</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C12H9NO/c1-8-2-4-10-5-3-9(7-13)6-11(10)12(8)14/h2-6,14H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:13,8,12,7,10,9,14,6,11,4,3,5,2,1/CRV:2.3,3.3,4.3,5.3,6.3,7.2,8.3,9.3,10.3,11.3,12.3,13.1/rA:23ON1C3C3C3C3C3C3C3C3C3C3CC2HHHHHHHHH/rB:;;s3;s1s3;s5;s4;s6s7;s3;s4;s9;s10s11;s6;s2s11;s7;s8;s9;s10;s12;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
