<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000042608</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.5460"
                        y3="-2.9358"
                        z3="-0.2348"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-2.6721"
                        y3="3.0682"
                        z3="-0.1291"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.5654"
                        y3="1.8468"
                        z3="-1.6944"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.9586"
                        y3="-1.4174"
                        z3="0.6989"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.0238"
                        y3="-0.6750"
                        z3="-0.6496"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.1750"
                        y3="-1.2514"
                        z3="-0.6119"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.5647"
                        y3="0.0607"
                        z3="-0.2227"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.6860"
                        y3="-0.0717"
                        z3="0.5992"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.0369"
                        y3="-1.6093"
                        z3="-1.4828"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.0509"
                        y3="-2.1384"
                        z3="-0.0296"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.0696"
                        y3="1.3522"
                        z3="-0.4916"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.3396"
                        y3="1.0273"
                        z3="1.1678"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.2648"
                        y3="-1.8414"
                        z3="-0.7128"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.7133"
                        y3="2.4608"
                        z3="0.0704"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.8306"
                        y3="2.2985"
                        z3="0.8871"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.2812"
                        y3="-0.4961"
                        z3="-0.0254"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.9079"
                        y3="0.7399"
                        z3="-0.0522"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.8621"
                        y3="-1.5832"
                        z3="0.6097"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.1462"
                        y3="0.8930"
                        z3="0.5711"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.1006"
                        y3="-1.4301"
                        z3="1.2330"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.7426"
                        y3="-0.1920"
                        z3="1.2138"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.3124"
                        y3="1.8942"
                        z3="-0.7141"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.8839"
                        y3="-0.8448"
                        z3="-2.2543"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.2556"
                        y3="-2.5351"
                        z3="-2.0307"/>
                  <atom elementType="H"
                        id="a25"
                        x3="3.1107"
                        y3="-3.2173"
                        z3="-0.0665"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.7189"
                        y3="-1.8149"
                        z3="1.2330"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.2065"
                        y3="1.5012"
                        z3="-1.1322"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.2096"
                        y3="0.9020"
                        z3="1.8036"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.3370"
                        y3="3.4595"
                        z3="-0.1353"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.6384"
                        y3="0.1488"
                        z3="-1.1017"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.3153"
                        y3="3.1734"
                        z3="1.3128"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.4381"
                        y3="-2.5734"
                        z3="0.6731"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.6793"
                        y3="1.8402"
                        z3="0.5628"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.5668"
                        y3="-2.2742"
                        z3="1.7330"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.7083"
                        y3="-0.0739"
                        z3="1.6965"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.2677"
                        y3="3.8398"
                        z3="-0.5802"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a36" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
               </bondArray>
               <formula concise="C 17 H 14 N 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">280.19349999999986</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/C17H14N2O3/c20-16(19-15-8-4-2-6-13(15)17(21)22)9-11-10-18-14-7-3-1-5-12(11)14/h1-8,10,18-19,21H,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,21,15,20,11,19,12,18,9,10,6,7,17,8,16,13,22,4,5,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,22.1/rA:36O1OO1NNC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s4s7;s6;s4s6;s7;s8;s1s5s9;s11;s12s14;s5;s16;s16;s17;s18;s19s20;s2s3s17;s9;s9;s10;s4;s11;s12;s14;s5;s15;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8558.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=000042608.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) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000042608</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 11 11 12 12 14 14 15 16 16 17 17 18 18 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">13 22 36 22 8 10 26 13 16 30 7 9 10 8 11 12 13 23 24 25 14 27 15 28 15 29 31 17 18 19 22 20 32 21 33 21 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.2269 1.3601 0.981 1.2334 1.3766 1.3691 1.0106 1.393 1.4152 1.0157 1.423 1.4771 1.3759 1.3966 1.409 1.3994 1.5301 1.0969 1.0978 1.0812 1.3997 1.0851 1.3978 1.0848 1.3934 1.0869 1.087 1.3861 1.3866 1.3948 1.4578 1.3949 1.079 1.395 1.0869 1.3948 1.0862 1.0861</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="61">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">22 8 8 10 13 13 16 7 7 9 6 6 8 4 4 7 6 6 6 13 13 23 4 4 6 7 7 14 8 8 15 1 1 5 11 11 15 12 12 14 5 5 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">36 10 26 26 16 30 30 9 10 10 8 11 11 7 12 12 13 23 24 23 24 24 6 25 25 14 27 27 15 28 28 5 9 9 15 29 29 14 31 31 17 18 18 19 22 22 20 32 32 21 33 33 21 34 34 20 35 35 3 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">111.8458 110.1794 124.8712 124.9494 127.5874 116.8844 115.5282 126.561 107.7185 125.7205 107.0633 134.1645 118.7722 107.1146 130.2237 122.6617 113.299 110.6897 110.1884 109.9392 107.0209 105.3394 107.9241 120.4639 131.612 119.1919 121.1978 119.6078 117.5513 121.4664 120.9823 127.1806 121.7595 111.0598 120.7851 119.5085 119.7063 121.0379 119.4033 119.5588 120.3938 118.3698 121.2364 119.3847 122.017 118.5983 119.3788 125.5751 115.0461 120.006 121.8492 118.1395 119.9963 120.0968 119.9069 119.9979 120.0227 119.9791 122.3576 112.3428 125.2996</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="90">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="90">36 36 10 10 26 26 8 8 26 26 16 16 30 30 13 13 30 30 9 9 10 10 7 7 7 10 10 10 7 7 9 9 6 6 11 11 6 6 8 8 4 4 7 7 6 6 23 23 24 24 7 7 27 27 8 8 28 28 11 11 29 29 5 5 18 18 5 5 17 17 16 16 22 22 16 16 19 19 16 16 32 32 17 17 33 33 18 18 34 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="90">2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="90">22 22 8 8 8 8 10 10 10 10 13 13 13 13 16 16 16 16 7 7 7 7 9 9 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 20 20 20 20 21 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="90">3 17 7 12 7 12 6 25 6 25 1 9 1 9 17 18 17 18 8 11 8 11 13 23 24 13 23 24 4 25 4 25 4 12 4 12 14 27 14 27 15 28 15 28 1 5 1 5 1 5 15 29 15 29 14 31 14 31 12 31 12 31 19 22 19 22 20 32 20 32 21 33 21 33 2 3 2 3 21 34 21 34 20 35 20 35 19 35 19 35</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="90">-0.0523 -179.985 0.0016 -179.993 -179.9854 0.02 -0.0011 -179.9523 179.9859 0.0347 -0.1152 179.9942 179.9096 0.0189 179.9235 0.0063 -0.101 179.9819 179.9671 -0.0336 0.0008 -179.9999 -89.9689 34.0551 150.1685 89.9916 -145.9845 -29.871 0.0002 179.944 -179.9665 -0.0227 -0.0014 179.9936 179.9991 -0.0058 -179.9942 -0.5706 0.0051 179.4286 -179.9982 0.0029 0.0079 -179.991 -86.684 93.2136 148.8837 -31.2188 34.9705 -145.1319 -0.0069 179.8725 -179.4398 0.4396 -0.0096 -179.9743 179.9893 0.0246 0.0094 179.974 -179.8698 0.0948 -179.9285 0.0478 -0.0137 179.9625 179.9345 -0.097 0.0181 179.9866 0.0075 -179.1393 -179.9696 0.8836 -150.0389 30.0307 29.9375 -149.9928 -0.0162 179.9318 -179.9879 -0.0399 -0.0059 -179.8044 179.1722 -0.6263 0.0103 179.8088 -179.9378 -0.1392</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="90">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">199</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">216</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">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 12880 NPrTT= 66934 LenC2= 11236 LenP2D= 36059.</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= 248 RedAO= T EigKep= 5.82D-04 NBF= 248</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 10 out of a maximum of 199</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="102">0.00349 0.00687 0.01002 0.01227 0.01510 0.01654 0.01771 0.01868 0.01948 0.01977 0.02013 0.02017 0.02037 0.02053 0.02070 0.02092 0.02095 0.02108 0.02129 0.02137 0.02151 0.02156 0.02157 0.02159 0.02182 0.02203 0.02223 0.02278 0.03011 0.03814 0.04916 0.06054 0.06433 0.09754 0.13224 0.13812 0.15822 0.15991 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16034 0.16072 0.16179 0.21917 0.21987 0.22008 0.22510 0.22534 0.23033 0.23355 0.24252 0.24473 0.24799 0.24925 0.24950 0.25028 0.25378 0.26706 0.29426 0.33796 0.34080 0.34383 0.35159 0.35168 0.35184 0.35233 0.35300 0.35356 0.35420 0.35756 0.35956 0.36039 0.38306 0.38519 0.39856 0.41247 0.41439 0.42677 0.43931 0.44580 0.45199 0.45366 0.45786 0.45883 0.46108 0.46186 0.46307 0.46744 0.46922 0.47508 0.48823 0.50147 0.51339 0.51620 0.54160 0.78716 0.86349 0.90205</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.12173061D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00162327 0.00000262 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000082 0.00000039 0.00000039</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="189">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="189">2.39181 2.63862 1.87956 2.40453 2.64619 2.64828 1.92246 2.64280 2.66192 1.95758 2.74997 2.86004 2.63640 2.72376 2.68649 2.66885 2.91376 2.09059 2.08461 2.05661 2.66130 2.07078 2.66364 2.07098 2.69619 2.07052 2.07073 2.72851 2.69114 2.68952 2.78363 2.65790 2.06204 2.65185 2.06553 2.67993 2.07086 2.06798 1.89362 1.90763 2.18901 2.18654 2.24885 2.05254 1.98167 2.22209 1.86416 2.19656 1.87092 2.33851 2.07374 1.86981 2.27492 2.13845 1.94939 1.92400 1.92478 1.92996 1.85247 1.88084 1.91225 2.11944 2.25141 2.07472 2.11730 2.09112 2.04880 2.12391 2.11048 2.17471 2.12616 1.98217 2.11690 2.08683 2.07946 2.11375 2.08513 2.08431 2.07519 2.13408 2.07392 2.08684 2.11108 2.08527 2.09700 2.06721 2.11897 2.11172 2.06235 2.10911 2.11725 2.07467 2.09126 2.07964 2.10003 2.10351 2.08655 1.99056 2.20608 -0.00377 3.13818 0.00337 -3.13398 3.13914 0.00179 -0.00018 -3.12862 -3.13596 0.01879 0.02406 -3.09902 -3.13614 0.02396 -3.14126 -0.00079 0.01832 -3.12439 3.11822 -0.02933 0.00505 3.14068 -1.62525 0.52769 2.60246 1.48277 -2.64747 -0.57270 -0.00305 3.12410 -3.11676 0.01039 -0.00516 3.13260 3.14132 -0.00410 -3.13134 0.02081 0.00376 -3.12728 3.13851 -0.00266 0.00173 -3.13944 -1.51176 1.61190 2.62187 -0.53766 0.58664 -2.57288 -0.00128 -3.14047 3.12992 -0.00927 0.00090 3.14113 -3.14111 -0.00088 -0.00113 -3.14137 3.13807 -0.00216 -3.14056 0.00179 0.00212 -3.13872 3.14121 -0.00058 -0.00150 3.13989 -0.00141 3.14022 3.13944 -0.00211 -3.13841 0.00357 0.00393 -3.13728 0.00016 -3.14083 -3.14123 0.00097 0.00006 3.14151 -3.14158 -0.00013 0.00059 -3.14086 3.14157 0.00012</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="189">0.00001 -0.00004 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00004 0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00003 -0.00001 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00002 0.00000 -0.00002 0.00001 -0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00002 0.00001 0.00003 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00003 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 -0.00002 0.00003 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="189">-0.00001 -0.00003 -0.00001 0.00003 0.00003 0.00002 0.00000 0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00003 0.00000 0.00003 0.00002 0.00001 0.00003 0.00001 0.00002 0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00004 0.00000 0.00001 0.00003 0.00004 0.00001 0.00001 -0.00005 0.00006 -0.00003 -0.00002 0.00004 0.00000 -0.00004 -0.00005 0.00003 0.00002 0.00000 -0.00001 0.00000 -0.00003 0.00003 0.00000 -0.00001 -0.00005 0.00007 0.00000 0.00003 -0.00004 -0.00006 0.00003 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00006 0.00004 -0.00009 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00004 -0.00006 0.00002 -0.00001 0.00012 -0.00012 -0.00001 0.00007 -0.00006 0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00007 -0.00016 0.00010 -0.00018 -0.00003 -0.00002 -0.00008 0.00005 -0.00001 0.00018 0.00002 0.00012 -0.00005 -0.00013 -0.00004 -0.00015 -0.00005 -0.00002 0.00006 0.00000 0.00007 0.00015 0.00006 0.00025 0.00016 0.00022 0.00017 0.00014 0.00010 0.00006 0.00002 -0.00027 -0.00008 -0.00017 0.00001 -0.00014 -0.00009 -0.00006 -0.00002 0.00009 0.00002 -0.00001 -0.00008 0.00010 0.00003 0.00004 -0.00003 -0.00021 -0.00030 -0.00014 -0.00023 -0.00011 -0.00020 0.00000 0.00000 0.00007 0.00008 -0.00005 -0.00004 0.00003 0.00004 0.00003 0.00002 0.00003 0.00001 0.00007 0.00003 0.00000 -0.00004 -0.00011 -0.00010 -0.00003 -0.00002 0.00003 0.00005 0.00007 0.00009 -0.00015 0.00001 -0.00019 -0.00003 0.00004 0.00004 0.00003 0.00003 -0.00002 -0.00014 -0.00005 -0.00017 -0.00002 0.00011 -0.00002 0.00011</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="189">-0.00002 -0.00013 0.00003 -0.00003 0.00003 0.00008 0.00001 0.00011 -0.00004 -0.00002 0.00010 0.00002 -0.00004 0.00008 -0.00004 -0.00001 0.00010 -0.00002 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00004 0.00001 0.00000 0.00011 0.00005 -0.00005 0.00027 0.00000 0.00002 0.00004 -0.00001 -0.00005 0.00002 0.00000 0.00013 -0.00007 0.00007 0.00000 -0.00010 -0.00003 0.00015 -0.00007 -0.00005 0.00012 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00007 0.00007 0.00009 -0.00023 -0.00018 0.00018 0.00010 -0.00007 -0.00002 -0.00001 0.00007 -0.00006 0.00000 0.00001 -0.00001 -0.00008 0.00011 -0.00007 0.00002 0.00002 -0.00004 -0.00002 0.00002 -0.00001 0.00010 -0.00001 -0.00009 0.00006 0.00001 -0.00006 0.00003 -0.00021 0.00019 -0.00001 -0.00006 0.00007 0.00003 -0.00007 0.00004 -0.00001 -0.00002 0.00003 0.00004 -0.00003 -0.00002 -0.00061 0.00137 -0.00020 -0.00038 -0.00048 -0.00066 0.00060 0.00000 0.00087 0.00028 -0.00170 0.00039 -0.00019 0.00190 0.00205 0.00228 0.00059 0.00082 0.00042 0.00036 0.00060 0.00055 -0.00088 -0.00108 -0.00076 -0.00111 -0.00130 -0.00098 -0.00074 -0.00008 -0.00055 0.00011 -0.00025 -0.00008 -0.00020 -0.00004 0.00015 0.00026 0.00009 0.00020 0.00016 0.00024 -0.00005 0.00003 -0.00100 -0.00303 -0.00097 -0.00300 -0.00097 -0.00300 -0.00005 -0.00007 -0.00017 -0.00018 0.00008 0.00004 0.00001 -0.00004 -0.00003 0.00001 -0.00002 0.00002 0.00005 0.00013 -0.00017 -0.00009 -0.00001 -0.00027 0.00022 -0.00004 0.00002 -0.00004 -0.00006 -0.00013 -0.00061 0.00153 -0.00052 0.00162 -0.00012 -0.00008 0.00015 0.00019 0.00008 0.00022 0.00015 0.00028 -0.00003 -0.00017 -0.00008 -0.00022</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="189">2.39179 2.63849 1.87959 2.40450 2.64622 2.64837 1.92247 2.64291 2.66187 1.95755 2.75007 2.86005 2.63636 2.72383 2.68645 2.66884 2.91386 2.09058 2.08462 2.05661 2.66129 2.07077 2.66364 2.07100 2.69623 2.07053 2.07073 2.72862 2.69119 2.68947 2.78390 2.65789 2.06207 2.65189 2.06552 2.67988 2.07088 2.06798 1.89375 1.90756 2.18907 2.18654 2.24875 2.05251 1.98182 2.22201 1.86410 2.19668 1.87092 2.33850 2.07375 1.86983 2.27490 2.13845 1.94946 1.92407 1.92487 1.92973 1.85229 1.88102 1.91235 2.11937 2.25138 2.07471 2.11737 2.09106 2.04880 2.12392 2.11047 2.17463 2.12627 1.98210 2.11693 2.08684 2.07941 2.11373 2.08515 2.08430 2.07529 2.13407 2.07382 2.08689 2.11109 2.08520 2.09703 2.06700 2.11916 2.11171 2.06229 2.10919 2.11728 2.07461 2.09129 2.07963 2.10001 2.10355 2.08659 1.99053 2.20606 -0.00438 3.13955 0.00317 -3.13436 3.13866 0.00113 0.00041 -3.12862 -3.13509 0.01907 0.02236 -3.09863 -3.13633 0.02587 -3.13921 0.00149 0.01891 -3.12358 3.11864 -0.02897 0.00565 3.14123 -1.62613 0.52661 2.60170 1.48167 -2.64877 -0.57368 -0.00379 3.12401 -3.11731 0.01049 -0.00541 3.13251 3.14112 -0.00414 -3.13119 0.02108 0.00384 -3.12707 3.13867 -0.00242 0.00168 -3.13941 -1.51276 1.60887 2.62089 -0.54066 0.58568 -2.57588 -0.00133 -3.14054 3.12975 -0.00946 0.00098 3.14117 -3.14111 -0.00091 -0.00116 -3.14136 3.13806 -0.00214 -3.14051 0.00192 0.00195 -3.13881 3.14120 -0.00085 -0.00128 3.13985 -0.00139 3.14018 3.13938 -0.00224 -3.13902 0.00510 0.00341 -3.13566 0.00004 -3.14090 -3.14108 0.00117 0.00014 -3.14146 -3.14143 0.00016 0.00055 -3.14103 3.14149 -0.00010</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">0.000048 0.000012 0.007041 0.001623</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">-3.543974e-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="38">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="38">1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 9 9 9 10 11 11 12 12 14 14 15 16 16 17 17 18 18 19 19 20 20 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="38">13 22 36 22 8 10 26 13 16 30 7 9 10 8 11 12 13 23 24 25 14 27 15 28 15 29 31 17 18 19 22 20 32 21 33 21 34 35</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="38">1.2657 1.3963 0.9946 1.2724 1.4003 1.4014 1.0173 1.3985 1.4086 1.0359 1.4552 1.5135 1.3951 1.4413 1.4216 1.4123 1.5419 1.1063 1.1031 1.0883 1.4083 1.0958 1.4095 1.0959 1.4268 1.0957 1.0958 1.4439 1.4241 1.4232 1.473 1.4065 1.0912 1.4033 1.093 1.4182 1.0959 1.0943</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="38">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">22 8 8 10 13 13 16 7 7 9 6 6 8 4 4 7 6 6 6 13 13 23 4 4 6 7 7 14 8 8 15 1 1 5 11 11 15 12 12 14 5 5 17 16 16 19 16 16 20 17 17 21 18 18 21 19 19 20 2 2 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="61">36 10 26 26 16 30 30 9 10 10 8 11 11 7 12 12 13 23 24 23 24 24 6 25 25 14 27 27 15 28 28 5 9 9 15 29 29 14 31 31 17 18 18 19 22 22 20 32 32 21 33 33 21 34 34 20 35 35 3 17 17</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="61">108.4961 109.2989 125.4209 125.2793 128.8495 117.602 113.541 127.3161 106.8085 125.8537 107.1959 133.9866 118.8167 107.1321 130.3433 122.5242 111.6917 110.2373 110.2819 110.5785 106.1386 107.7643 109.5638 121.435 128.9961 118.8727 121.3122 119.8123 117.3876 121.6911 120.9214 124.6017 121.8198 113.5698 121.2896 119.5663 119.144 121.1088 119.469 119.4222 118.8995 122.2739 118.8266 119.5671 120.9559 119.477 120.1492 118.4427 121.4081 120.9927 118.164 120.8433 121.3098 118.8701 119.8202 119.1545 120.3231 120.5224 119.5504 114.0508 126.3988</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="89">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="89">36 36 10 10 26 26 8 8 26 26 16 16 30 30 13 13 30 30 9 9 10 10 7 7 7 10 10 10 7 7 9 9 6 6 11 11 6 6 8 8 4 4 7 7 6 6 23 23 24 24 7 7 27 27 8 8 28 28 11 11 29 29 5 5 18 18 5 5 17 17 16 16 22 22 16 16 19 19 16 16 32 32 17 17 33 33 18 18 34</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="89">2 2 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="89">22 22 8 8 8 8 10 10 10 10 13 13 13 13 16 16 16 16 7 7 7 7 9 9 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 22 22 22 22 20 20 20 20 21 21 21 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="89">3 17 7 12 7 12 6 25 6 25 1 9 1 9 17 18 17 18 8 11 8 11 13 23 24 13 23 24 4 25 4 25 4 12 4 12 14 27 14 27 15 28 15 28 1 5 1 5 1 5 15 29 15 29 14 31 14 31 12 31 12 31 19 22 19 22 20 32 20 32 21 33 21 33 2 3 2 3 21 34 21 34 20 35 20 35 19 35 19</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="89">-0.2158 179.8046 0.1934 -179.5636 179.8595 0.1026 -0.0105 -179.2565 -179.6773 1.0768 1.3785 -177.5608 -179.6877 1.3729 -179.981 -0.0453 1.0496 -179.0146 178.6609 -1.6805 0.2892 179.9478 -93.1201 30.2342 149.1101 84.9567 -151.689 -32.8131 -0.1747 178.9975 -178.577 0.5952 -0.2958 179.4845 179.9846 -0.2352 -179.4125 1.1925 0.2153 -179.1798 179.8236 -0.1523 0.0991 -179.8768 -86.6174 92.3552 150.2218 -30.8056 33.6122 -147.4152 -0.0731 -179.9357 179.3312 -0.5314 0.0513 179.9736 -179.9725 -0.0503 -0.0648 -179.9871 179.7984 -0.1239 -179.9406 0.1023 0.1214 -179.8357 179.978 -0.0335 -0.0862 179.9023 -0.081 179.9214 179.8768 -0.1209 -179.8177 0.2043 0.2252 -179.7529 0.0091 -179.9561 -179.9791 0.0558 0.0033 -180.0049 -179.9992 -0.0073 0.0336 -179.9582 179.9984</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="89">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.5460"
                                 y3="-2.9358"
                                 z3="-0.2348">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-2.6721"
                                 y3="3.0682"
                                 z3="-0.1291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.5654"
                                 y3="1.8468"
                                 z3="-1.6944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.9586"
                                 y3="-1.4174"
                                 z3="0.6989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.0238"
                                 y3="-0.6750"
                                 z3="-0.6496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.1750"
                                 y3="-1.2514"
                                 z3="-0.6119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.5647"
                                 y3="0.0607"
                                 z3="-0.2227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.6860"
                                 y3="-0.0717"
                                 z3="0.5992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.0369"
                                 y3="-1.6093"
                                 z3="-1.4828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.0509"
                                 y3="-2.1384"
                                 z3="-0.0296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.0696"
                                 y3="1.3522"
                                 z3="-0.4916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.3396"
                                 y3="1.0273"
                                 z3="1.1678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.2648"
                                 y3="-1.8414"
                                 z3="-0.7128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.7133"
                                 y3="2.4608"
                                 z3="0.0704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.8306"
                                 y3="2.2985"
                                 z3="0.8871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.2812"
                                 y3="-0.4961"
                                 z3="-0.0254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.9079"
                                 y3="0.7399"
                                 z3="-0.0522">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.8621"
                                 y3="-1.5832"
                                 z3="0.6097">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.1462"
                                 y3="0.8930"
                                 z3="0.5711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.1006"
                                 y3="-1.4301"
                                 z3="1.2330">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.7426"
                                 y3="-0.1920"
                                 z3="1.2138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.3124"
                                 y3="1.8942"
                                 z3="-0.7141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.8839"
                                 y3="-0.8448"
                                 z3="-2.2543">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.2556"
                                 y3="-2.5351"
                                 z3="-2.0307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.1107"
                                 y3="-3.2173"
                                 z3="-0.0665">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.7189"
                                 y3="-1.8149"
                                 z3="1.2330">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.2065"
                                 y3="1.5012"
                                 z3="-1.1322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.2096"
                                 y3="0.9020"
                                 z3="1.8036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.3370"
                                 y3="3.4595"
                                 z3="-0.1353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.6384"
                                 y3="0.1488"
                                 z3="-1.1017">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.3153"
                                 y3="3.1734"
                                 z3="1.3128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.4381"
                                 y3="-2.5734"
                                 z3="0.6731">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.6793"
                                 y3="1.8402"
                                 z3="0.5628">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.5668"
                                 y3="-2.2742"
                                 z3="1.7330">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.7083"
                                 y3="-0.0739"
                                 z3="1.6965">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.2677"
                                 y3="3.8398"
                                 z3="-0.5802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a36" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 14 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">280.19349999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H14N2O3/c20-16(19-15-8-4-2-6-13(15)17(21)22)9-11-10-18-14-7-3-1-5-12(11)14/h1-8,10,18-19,21H,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,21,15,20,11,19,12,18,9,10,6,7,17,8,16,13,22,4,5,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,22.1/rA:36O1OO1NNC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s4s7;s6;s4s6;s7;s8;s1s5s9;s11;s12s14;s5;s16;s16;s17;s18;s19s20;s2s3s17;s9;s9;s10;s4;s11;s12;s14;s5;s15;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 6.370203 0.000000 5.103222 2.273052 0.000000 4.844456 8.048129 6.848172 0.000000 2.347673 4.123028 2.782879 5.214779 0.000000 3.222305 6.510485 4.976067 2.219681 3.250535 0.000000 4.319214 6.039693 4.734319 2.230938 3.687930 1.423007 0.000000 5.177688 7.128452 6.043049 1.376648 4.909754 2.267504 1.396554 0.000000 2.413023 6.121127 4.331439 3.651434 2.411146 1.477102 2.590545 3.703602 0.000000 3.689938 7.737656 6.321677 1.369114 4.373685 1.375879 2.260469 2.251664 2.539278 0.000000 5.029339 5.055668 3.860645 3.557569 3.701841 2.608508 1.409043 2.414557 3.289290 3.655227 0.000000 6.445350 7.416951 6.613078 2.518251 5.913276 3.611828 2.453177 1.399393 4.988504 3.621625 2.830560 0.000000 1.226894 5.499088 4.032111 4.473229 1.393041 2.512151 3.444452 4.523495 1.530096 3.398358 3.961999 5.741654 0.000000 6.311852 5.423216 4.668917 4.121434 4.931284 3.812575 2.422492 2.763934 4.667811 4.612658 1.399710 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8.802137 4.187484 7.232475 7.451444 8.451834 6.533224 8.128540 7.190202 9.163796 5.146164 7.995946 8.933593 2.772469 2.416054 2.415917 1.394984 1.394785 0.000000 5.165152 1.360105 1.233387 7.231093 2.874968 5.481059 5.233479 6.447505 4.907466 6.745027 4.420995 6.967221 4.259974 5.118021 6.361112 2.487733 1.457786 3.761240 2.452950 4.247332 3.738302 0.000000 3.239641 5.698524 3.682020 4.301516 2.498642 2.128319 2.787906 4.073317 1.096851 3.364310 3.056109 5.211275 2.165397 4.435981 5.332145 3.886830 4.662431 4.772866 6.025341 6.111389 6.641639 4.482262 0.000000 2.575185 7.102104 5.222278 4.000772 3.250088 2.122775 3.423563 4.346442 1.097784 2.717513 4.259404 5.694923 2.128308 5.612355 6.205471 4.548374 5.654628 4.983300 6.906568 6.368802 7.210777 5.838044 1.745071 0.000000 3.671379 8.541206 7.082449 2.131763 4.888495 2.244495 3.326830 3.266332 2.981982 1.081186 4.705840 4.588063 3.702000 5.693636 5.643727 6.039802 7.202998 6.229115 8.364430 7.542256 8.512692 7.480430 3.920952 2.786552 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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4626725 0.1841397 0.1475587</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                            delimiter="|"
                            dictRef="cc:occupation"
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                             rows="248">1.13244 0.85925 0.97126 0.83853 1.24862 1.08836 1.07358 0.40739 0.24496 0.35303 1.13229 0.85944 0.95150 0.87308 1.24525 1.00041 1.23130 0.47124 0.19262 0.44541 1.13245 0.85924 0.96628 0.86378 1.05087 1.30800 1.04754 0.31472 0.46246 0.27392 1.15907 0.83115 0.82913 0.69781 1.05961 0.98890 1.10333 0.25072 0.11716 0.33918 1.15912 0.83107 0.82341 0.75264 1.00607 1.01379 1.11443 0.20351 0.17189 0.38836 1.17420 0.81394 0.74580 0.32736 0.88227 0.90005 0.87430 -0.01127 -0.16791 0.06531 1.17423 0.81379 0.75254 0.42583 0.88044 0.93490 0.85296 -0.00975 -0.05639 0.08963 1.17425 0.81390 0.76189 0.26331 0.90981 0.84232 0.88141 0.04842 -0.03582 0.11255 1.17413 0.81409 0.71872 0.73894 0.87948 0.95466 0.90043 0.11624 0.29012 0.16271 1.17430 0.81411 0.75404 0.51418 0.83994 0.95481 0.83047 0.14591 0.20779 0.18475 1.17433 0.81398 0.74929 0.55112 0.88293 0.91652 0.83308 0.21029 0.04563 0.23498 1.17430 0.81414 0.74645 0.51863 0.88715 0.91636 0.84452 0.20150 0.04115 0.22291 1.17451 0.81400 0.79057 0.24417 0.87241 0.83925 0.78600 0.08614 0.07141 0.11380 1.17435 0.81412 0.75200 0.51168 0.86879 0.93583 0.82793 0.08903 0.14657 0.15663 1.17436 0.81415 0.75402 0.50862 0.87200 0.92750 0.82917 0.10038 0.06395 0.17445 1.17432 0.81384 0.76895 0.28000 0.82801 0.95324 0.82597 -0.02273 -0.08712 0.10764 1.17415 0.81389 0.75026 0.39876 0.91789 0.90049 0.87052 -0.00932 -0.05481 0.15538 1.17427 0.81403 0.75306 0.52843 0.90130 0.95501 0.80673 0.06170 0.17302 0.16684 1.17436 0.81398 0.75628 0.54341 0.89213 0.94890 0.78544 0.07687 0.14772 0.16851 1.17441 0.81404 0.75893 0.53257 0.89337 0.92971 0.79122 0.06566 0.08237 0.20482 1.17435 0.81413 0.75359 0.51251 0.91060 0.91015 0.81470 0.17560 -0.02275 0.20459 1.17453 0.81378 0.80635 0.20323 0.79537 0.86605 0.82628 0.16878 0.10998 0.12354 0.51568 0.24777 0.51126 0.24063 0.51658 0.20778 0.49802 0.19520 0.52206 0.24302 0.52012 0.24896 0.52047 0.25374 0.48914 0.14987 0.52016 0.25256 0.50884 0.17206 0.51592 0.21841 0.51998 0.24091 0.51983 0.24261 0.47704 0.13687</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">1.0159 1.4614 1.2925</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.1996</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-102.1676 -116.6818 -128.6011</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-11.8262 4.2723 -2.7583</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">13.6493 -0.8650 -12.7843 -11.8262 4.2723 -2.7583</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">19.9712 72.7202 2.1484 9.5304 -42.0901 79.5518 8.2414 -18.4394 0.2163 10.6555</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6037.1298 -2072.7992 -699.6038 -197.9626 137.9553 -138.1487 -61.9445 7.7319 13.4751 -1310.7996 -1182.2348 -496.7612 -79.1740 44.4260 4.0885</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.548284"
                                 y3="-2.974725"
                                 z3="-0.386389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.090287"
                                 y3="3.064864"
                                 z3="-0.548042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.250347"
                                 y3="1.905096"
                                 z3="-1.316635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.927915"
                                 y3="-1.461732"
                                 z3="0.77899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.065022"
                                 y3="-0.692406"
                                 z3="-0.689961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.18521"
                                 y3="-1.224479"
                                 z3="-0.679227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.617466"
                                 y3="0.099347"
                                 z3="-0.256961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.717537"
                                 y3="-0.082762"
                                 z3="0.656367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.043859"
                                 y3="-1.562173"
                                 z3="-1.614033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.005264"
                                 y3="-2.144333"
                                 z3="-0.025202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.191482"
                                 y3="1.42096"
                                 z3="-0.561755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.392947"
                                 y3="1.002151"
                                 z3="1.2575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.26448"
                                 y3="-1.828874"
                                 z3="-0.842956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.861656"
                                 y3="2.506154"
                                 z3="0.035339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.950423"
                                 y3="2.300801"
                                 z3="0.934264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.29011"
                                 y3="-0.55992"
                                 z3="-0.007439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.940808"
                                 y3="0.728821"
                                 z3="0.014556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.910357"
                                 y3="-1.653786"
                                 z3="0.660975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.178456"
                                 y3="0.879019"
                                 z3="0.701036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.134302"
                                 y3="-1.471012"
                                 z3="1.329398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.777845"
                                 y3="-0.207566"
                                 z3="1.356258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.342742"
                                 y3="1.891278"
                                 z3="-0.664301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.901431"
                                 y3="-0.751033"
                                 z3="-2.352716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.266337"
                                 y3="-2.48855"
                                 z3="-2.170111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.985684"
                                 y3="-3.231587"
                                 z3="-0.068971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.641522"
                                 y3="-1.900257"
                                 z3="1.356401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.351114"
                                 y3="1.606222"
                                 z3="-1.240181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.229289"
                                 y3="0.847951"
                                 z3="1.948723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.542083"
                                 y3="3.529511"
                                 z3="-0.190741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.729547"
                                 y3="0.191528"
                                 z3="-1.113298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.449906"
                                 y3="3.167462"
                                 z3="1.381652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.413967"
                                 y3="-2.62528"
                                 z3="0.639002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.650332"
                                 y3="1.864943"
                                 z3="0.704179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.592678"
                                 y3="-2.326964"
                                 z3="1.837463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.729682"
                                 y3="-0.079704"
                                 z3="1.880867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.612879"
                                 y3="3.792133"
                                 z3="-1.030151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a36" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 14 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">280.19349999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H14N2O3/c20-16(19-15-8-4-2-6-13(15)17(21)22)9-11-10-18-14-7-3-1-5-12(11)14/h1-8,10,18-19,21H,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,21,15,20,11,19,12,18,9,10,6,7,17,8,16,13,22,4,5,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,22.1/rA:36O1OO1NNC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s4s7;s6;s4s6;s7;s8;s1s5s9;s11;s12s14;s5;s16;s16;s17;s18;s19s20;s2s3s17;s9;s9;s10;s4;s11;s12;s14;s5;s15;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 6.554735 0.000000 5.017061 2.306768 0.000000 4.866581 8.456137 6.522390 0.000000 2.359693 4.270705 2.678448 5.261094 0.000000 3.259004 6.800481 4.690797 2.284667 3.293513 0.000000 4.414594 6.438747 4.398137 2.286360 3.791448 1.455221 0.000000 5.258138 7.596356 5.702998 1.400305 5.005710 2.331384 1.441350 0.000000 2.457098 6.295790 4.168186 3.748923 2.461257 1.513467 2.660550 3.806825 0.000000 3.667111 8.035225 6.014640 1.401412 4.372325 1.395123 2.288711 2.285157 2.590444 0.000000 5.182578 5.531699 3.556742 3.622529 3.884273 2.648053 1.421627 2.464518 3.365027 3.696139 0.000000 6.552379 7.969540 6.268034 2.552635 6.037678 3.685497 2.502195 1.412295 5.102729 3.670334 2.886441 0.000000 1.265691 5.658695 3.890865 4.510175 1.398512 2.528454 3.516679 4.599275 1.541895 3.385182 4.083166 5.841082 0.000000 6.468816 6.006507 4.370089 4.175409 5.116215 3.858213 2.436758 2.796551 4.751431 4.653098 1.408297 2.469930 5.416327 0.000000 7.057880 7.235511 5.680769 3.765803 6.062350 4.259921 2.835876 2.410983 5.464842 4.644687 2.471046 1.409540 6.162640 1.426762 0.000000 3.001473 3.751213 2.978490 6.332106 1.408626 4.573994 4.957942 6.063014 3.834188 5.527355 4.931107 6.978781 2.532095 5.995276 6.929270 0.000000 4.427322 2.407479 2.452213 7.249982 2.456583 5.529265 5.600390 6.738260 4.876323 6.603965 5.210719 7.443358 3.799982 6.068602 7.127836 1.443865 0.000000 2.901938 4.874397 4.396841 6.841987 2.480834 5.286327 5.871363 6.811543 4.562881 5.975453 6.080945 7.794106 3.048464 7.142315 7.923620 1.424088 2.468927 0.000000 5.404812 2.742668 3.701034 8.437918 3.754693 6.842959 6.907258 7.954479 6.212209 7.827766 6.516476 8.590330 5.003580 7.256301 8.255576 2.477567 1.423232 2.832804 0.000000 4.250247 5.018856 5.168828 8.080989 3.755597 6.635630 7.111183 8.001973 5.956966 7.298061 7.208016 8.878946 4.452270 8.150820 8.930032 2.453215 2.827101 1.406498 2.432989 0.000000 5.346324 4.145239 4.904176 8.814559 4.266982 7.325398 7.575441 8.525077 6.674566 8.138568 7.409615 9.250762 5.275950 8.214078 9.091350 2.858785 2.460018 2.462211 1.403299 1.418156 0.000000 5.193775 1.396297 1.272422 7.255819 2.882473 5.496409 5.289670 6.509069 4.929237 6.730213 4.559704 7.060693 4.265046 5.287092 6.505924 2.538229 1.473036 3.827011 2.501731 4.299943 3.797042 0.000000 3.303471 5.809624 3.571922 4.412741 2.575875 2.161668 2.839033 4.175119 1.106294 3.432888 3.096664 5.319586 2.190996 4.489383 5.423494 3.965196 4.749394 4.942370 6.147172 6.279724 6.804853 4.511896 0.000000 2.590536 7.242354 5.134806 4.103115 3.294269 2.159847 3.490401 4.448053 1.103129 2.782622 4.327467 5.805963 2.130707 5.688244 6.307087 4.587491 5.729250 5.114357 7.016393 6.515277 7.360048 5.871610 1.784788 0.000000 3.557479 8.763117 6.773930 2.176976 4.820922 2.245362 3.356493 3.313128 2.990793 1.088310 4.745502 4.654508 3.623564 5.740029 5.704780 5.914016 7.128472 6.146997 8.295474 7.466542 8.452713 7.415543 3.963931 2.814791 0.000000 5.579058 9.384040 7.505995 1.017322 6.181517 3.260970 3.270804 2.155710 4.677709 2.155399 4.551100 2.914711 5.376906 4.932503 4.278400 7.190555 8.136604 7.587836 9.270701 8.786357 9.570250 8.199935 5.391341 4.916732 2.558501 0.000000 5.032072 4.725753 2.619689 4.486568 3.379963 3.003873 2.200236 3.471241 3.205136 4.275400 1.095810 3.981967 3.816781 2.172226 3.459343 4.412520 4.556840 5.692292 5.905362 6.794255 6.898947 3.749330 2.645109 4.199895 5.239079 5.464835 0.000000 7.310673 8.964591 7.332517 2.897669 6.996692 4.524102 3.499582 2.195861 6.001645 4.218582 3.982350 1.095917 6.718657 3.466462 2.185269 7.896203 8.396766 8.612248 9.490171 9.666332 10.080072 8.077876 6.307890 6.618310 5.074197 2.872100 5.077826 0.000000 7.203730 5.662787 4.276551 5.270049 5.575394 4.792326 3.431631 3.892017 5.495059 5.695124 2.169460 3.451181 6.083951 1.095672 2.181464 6.333019 6.160203 7.571069 7.279150 8.478807 8.363032 5.173934 5.068424 6.462390 6.776728 6.023593 2.493746 4.357653 0.000000 3.253677 3.761471 1.802468 5.292068 1.035905 3.269451 3.456054 4.794112 2.543850 4.537512 3.216848 5.702433 2.090789 4.424207 5.526632 2.054983 2.539766 3.362909 3.957199 4.508121 4.758855 2.386031 2.254921 3.504743 5.158612 6.270835 2.519248 6.731611 4.764116 0.000000 8.113835 7.783878 6.431734 4.697351 7.043053 5.353990 3.931440 3.409745 6.553222 5.681672 3.453633 2.169615 7.220642 2.184587 1.095782 7.826286 7.901808 8.828209 8.952589 9.757397 9.825622 7.207957 6.472386 7.398689 6.722802 5.071403 4.349021 2.511800 2.498657 6.473615 0.000000 2.157385 5.851856 5.069796 6.449256 2.705881 4.985218 5.791516 6.637773 4.261798 5.480924 6.246922 7.737885 2.729607 7.384323 8.053503 2.167703 3.452171 1.091186 3.923950 2.183697 3.456548 4.701379 4.843040 4.631894 5.479512 7.128832 5.967644 8.496944 7.945587 3.720515 9.012221 0.000000 6.437276 2.332725 3.955402 9.201016 4.619319 7.627777 7.540690 8.591686 7.038682 8.672626 6.972097 9.101180 5.939159 7.568915 8.614865 3.457891 2.165370 3.925663 1.093034 3.433043 2.176409 2.682984 6.856384 7.888055 9.213095 10.046924 6.313860 10.009499 7.436566 4.634231 9.217910 5.016740 0.000000 4.660712 6.084374 6.247386 8.629571 4.637241 7.313615 7.890486 8.688561 6.653441 7.825062 8.113446 9.600042 5.115275 9.064975 9.757897 3.439175 3.922943 2.160439 3.426568 1.095852 2.181214 5.395794 7.087058 7.100339 7.866664 9.256563 7.763408 10.322959 9.450752 5.474812 10.590788 2.504413 4.342780 0.000000 6.353619 4.770147 5.850460 9.818010 5.361306 8.397029 8.618424 9.526245 7.764850 9.175787 8.423967 10.199343 6.351947 9.159897 10.013355 3.953095 3.451760 3.451733 2.171969 2.187486 1.094329 4.672687 7.895920 8.435474 9.470682 10.542834 7.919656 10.998371 9.259594 5.834375 10.696603 4.360751 2.516196 2.518896 0.000000 7.104038 0.994620 2.345097 8.582429 4.756331 6.950626 6.449109 7.611395 6.510088 8.234991 5.378080 7.880289 6.094731 5.723596 7.011415 4.482242 3.253127 5.710204 3.732864 5.965140 5.136109 1.954501 5.894057 7.469592 9.033295 9.524982 4.531618 8.890529 5.229457 4.064260 7.489322 6.633915 3.297450 7.041744 5.760174 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4484989 0.1778294 0.1435119</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= 240 240 240 240 240 MxSgAt= 36 MxSgA2= 36.</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</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= 12880 NPrTT= 66934 LenC2= 11170 LenP2D= 35721.</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= 248 RedAO= T EigKep= 6.29D-04 NBF= 248</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</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= 239 239 239 239 239 MxSgAt= 36 MxSgA2= 36.</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">-989.735030023784</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.868198478432</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.133168454649</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.991756163491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.123557685059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.273320877324</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.718435286167</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-990.088746416170</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.815425538846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-990.148619497228</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.059873081058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-990.151243309113</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002623811884</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-990.151334232903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000090923791</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-990.151360449933</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026217030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-990.151366472845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006022912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-990.151291133513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000075339332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-990.151297808070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006674557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-990.151295878091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001929979</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-990.151298052463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002174372</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-990.151298124600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000072137</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-990.151298125274</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-990.151298125379</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-990.151298125420</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000041</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">-990.151298125</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">9.869419294987e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.684120641052e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.020288289226e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      206110 IEndB=      206110 NGot=   402653184 MDV=   402525467</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402525467 LenY=   402463522</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">Fock matrices will be formed incrementally for  20 cycles.</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">3.99666969e-01 5.74944884e-01 5.08507601e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="36">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="36">8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013754512 -0.044275146 0.021087029</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013132818 0.017527267 0.015850215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.033851899 0.001964338 -0.033496015</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.025869741 -0.005624929 0.019201318</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008494025 0.000043258 0.007373451</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012333593 -0.008508053 -0.011278566</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017185700 0.013718579 -0.010418623</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020464958 0.006973428 0.016222488</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005877743 -0.006104779 -0.015484108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002075422 -0.014179167 -0.002823699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004267522 0.003608652 -0.003312979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005363085 0.000311692 0.003896876</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017562262 0.040372553 -0.022695502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017260189 0.002968368 -0.012782826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016865929 0.002533108 0.012884946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038974657 -0.026041457 -0.016822710</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010156445 0.023183415 0.001700100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022625492 -0.021435464 0.018695303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016938089 0.001531399 0.010037095</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002440750 -0.002189949 0.002260924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013851205 0.005623115 0.004853495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013658971 -0.010415597 0.014450611</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000879266 0.006072775 -0.003994998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000579143 -0.005076743 0.000009099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003027080 -0.004439302 -0.002342184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004811475 -0.002076411 0.003407572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006056769 0.001466540 -0.005092766</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006156535 -0.000386610 0.004494489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002030501 0.005423437 -0.001245762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001161389 0.004743816 -0.007254142</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002990690 0.004532947 0.002619706</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012639863 -0.001766020 -0.006034375</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002716739 0.005968461 -0.001714100</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001736031 -0.005333538 0.002552297</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005715562 0.001484908 0.002283527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004647605 0.007801111 -0.007087185</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.044275146</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013242899</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">-990.178980489374</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-990.178996823447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016334073</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-990.178996448845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000374602</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-990.178996935589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000486744</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-990.178996953343</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017754</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-990.178996962619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009275</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-990.178996963097</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000478</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-990.178996963152</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-990.178996963144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000008</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">-990.178996963</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.854098935540e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.633604752376e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.996043423686e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      206110 IEndB=      206110 NGot=   402653184 MDV=   402525467</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402525467 LenY=   402463522</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">Fock matrices will be formed incrementally for  20 cycles.</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="248">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248</array>
                     <array dataType="xsd:string" dictRef="x:label" size="248">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V 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>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">9.854098935540D+02</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT4671.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-12T12:07:48.000+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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.217401 -0.402533 -0.279262 -0.376075 -0.464291 0.395944 0.141840 0.227973 -0.749529 -0.420307 -0.412148 -0.367103 0.207738 -0.276934 -0.218606 0.357857 0.082781 -0.334407 -0.307615 -0.247087 -0.247479 0.112114 0.236543 0.248116 0.275639 0.306781 0.234921 0.230918 0.225786 0.360998 0.227283 0.319103 0.265670 0.239118 0.237564 0.386087</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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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:occupation"
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                                dictRef="g:orbitalcoeff"
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                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  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="248">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="248">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  H  1S|2S|24  H  1S|2S|25  H  1S|2S|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="248">1.13251 0.85920 0.97302 0.85793 1.24103 1.06912 1.06985 0.42061 0.25619 0.36854 1.13235 0.85939 0.95256 0.89211 1.20938 1.00195 1.23845 0.43903 0.23132 0.47384 1.13249 0.85922 0.96497 0.88159 1.04356 1.28292 1.06055 0.26238 0.47243 0.36255 1.15912 0.83117 0.82599 0.72421 1.05991 0.97561 1.08727 0.27930 0.13393 0.33278 1.15914 0.83105 0.82456 0.75862 1.00523 1.02716 1.09233 0.19300 0.18372 0.38013 1.17428 0.81400 0.74259 0.38033 0.86304 0.88827 0.86451 0.01897 -0.16551 0.05084 1.17431 0.81386 0.74952 0.47793 0.85839 0.92267 0.84280 0.01137 -0.05751 0.07545 1.17433 0.81397 0.76013 0.30939 0.89256 0.82510 0.87518 0.05281 -0.04107 0.09787 1.17419 0.81413 0.71814 0.74598 0.86076 0.95243 0.89193 0.11167 0.27550 0.16229 1.17436 0.81415 0.75340 0.52530 0.82419 0.95058 0.81993 0.15360 0.20337 0.17965 1.17436 0.81400 0.74954 0.56599 0.87291 0.90785 0.83580 0.19974 0.04844 0.23510 1.17433 0.81417 0.74617 0.52715 0.87363 0.90896 0.84847 0.20041 0.03931 0.21728 1.17459 0.81400 0.79126 0.27682 0.85799 0.82782 0.77497 0.09423 0.06351 0.12135 1.17440 0.81416 0.75198 0.52541 0.85046 0.93107 0.82613 0.10245 0.14681 0.14543 1.17441 0.81419 0.75365 0.52554 0.85436 0.91906 0.82829 0.12299 0.05924 0.16714 1.17441 0.81392 0.76614 0.34577 0.81875 0.93567 0.80539 -0.02098 -0.10333 0.10740 1.17425 0.81395 0.74501 0.46829 0.90262 0.87464 0.86124 0.00438 -0.05192 0.16768 1.17434 0.81406 0.75306 0.54893 0.88710 0.94197 0.80032 0.08139 0.17252 0.16613 1.17440 0.81400 0.75656 0.56492 0.86842 0.95162 0.78383 0.09286 0.13731 0.15289 1.17445 0.81408 0.75993 0.54261 0.87785 0.92486 0.78859 0.06255 0.07013 0.19658 1.17438 0.81417 0.75227 0.53148 0.89946 0.90021 0.81757 0.17275 -0.02291 0.20661 1.17463 0.81382 0.80476 0.23551 0.81152 0.84540 0.78274 0.11156 0.09572 0.16057 0.51070 0.25725 0.50800 0.24406 0.51313 0.21178 0.49382 0.19993 0.51471 0.23967 0.51498 0.25858 0.51643 0.26315 0.47081 0.15083 0.51623 0.26329 0.50344 0.18154 0.51192 0.21180 0.51497 0.25133 0.51492 0.24949 0.47076 0.14022</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="36">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="36">-0.247995 -0.430381 -0.322648 -0.409272 -0.454947 0.368680 0.131195 0.239732 -0.707039 -0.398528 -0.403738 -0.349873 0.203448 -0.268287 -0.218874 0.356849 0.039866 -0.339813 -0.296813 -0.211623 -0.245982 0.163784 0.232045 0.247946 0.275093 0.306255 0.245617 0.226445 0.220416 0.378354 0.220485 0.315020 0.276272 0.233699 0.235592 0.389020</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">1.00580370e-01 4.77296561e-01 3.93142849e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">0.2556 1.2132 0.9993</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">1.5924</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-105.3026 -119.0547 -124.2796</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-11.6546 4.9246 -4.8646</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.9097 -2.8424 -8.0673 -11.6546 4.9246 -4.8646</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">10.8923 69.0183 -7.3699 10.6705 -44.4811 89.1166 1.2341 -10.4724 -0.6279 11.8775</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-6395.9655 -2154.3279 -738.3848 -168.3515 133.9824 -154.1684 -88.7517 41.6040 0.8967 -1364.7713 -1188.2359 -487.1532 -82.0548 59.3637 -23.2293</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">-990.178997</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.799E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.697E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">8.1111088,-2.1132822,-5.9978266,-8.6649209,3.6612865,-3.616696</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C17H14N2O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.1005804 0.4772966 0.3931428</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.54828374"
                        y3="-2.97472485"
                        z3="-0.38638912">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000003085 0.000005379 0.000028888</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000018826 -0.000034026 0.000000610</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000016183 -0.000032050 -0.000021083</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000015453 0.000004037 0.000001089</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000008095 0.000018535 0.000072155</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000051618 -0.000031452 -0.000050635</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000018771 0.000028058 0.000024030</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000016192 0.000004482 -0.000016245</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000046638 0.000015553 -0.000020956</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000074853 0.000006797 0.000051227</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000005166 -0.000019155 0.000004226</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000002152 -0.000008770 -0.000002032</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000042614 -0.000039323 -0.000097838</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000002217 0.000003103 -0.000002568</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000002985 0.000004858 0.000011213</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000075618 -0.000029770 -0.000064928</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000051299 0.000026917 -0.000005182</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000041104 -0.000012650 0.000052158</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000000995 0.000007592 -0.000015283</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000000066 0.000022964 -0.000010437</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000009733 -0.000016238 0.000013977</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000041757 0.000082575 0.000054301</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000019444 0.000000879 0.000015274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000007702 0.000001869 0.000006954</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">-0.000005031 -0.000005019 -0.000000225</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000010390 -0.000003475 -0.000026796</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000917 0.000001764 0.000009651</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000001608 -0.000003808 -0.000001274</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000007022 -0.000000100 0.000001138</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000008975 0.000017484 0.000001716</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">-0.000000401 -0.000002151 -0.000001962</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000015547 0.000000653 -0.000018805</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000010400 0.000008347 0.000005026</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000004450 -0.000002291 0.000001739</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">-0.000002143 0.000001152 -0.000004896</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">0.000000710 -0.000022720 0.000005770</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.09028748"
                        y3="3.06486393"
                        z3="-0.5480417"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.25034708"
                        y3="1.90509554"
                        z3="-1.31663517"/>
                  <atom elementType="N"
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                        x3="3.92791546"
                        y3="-1.46173196"
                        z3="0.77898976"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.06502238"
                        y3="-0.69240624"
                        z3="-0.6899608"/>
                  <atom elementType="C"
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                        x3="2.18521033"
                        y3="-1.22447867"
                        z3="-0.67922668"/>
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                        x3="2.61746587"
                        y3="0.09934695"
                        z3="-0.25696147"/>
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                        y3="-0.08276229"
                        z3="0.65636677"/>
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                        y3="-1.56217261"
                        z3="-1.6140326"/>
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                        y3="-2.14433302"
                        z3="-0.02520229"/>
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                        z3="-0.56175525"/>
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                        x3="4.39294712"
                        y3="1.00215065"
                        z3="1.25750016"/>
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                        x3="-0.26447962"
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                        z3="-0.84295558"/>
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                        z3="0.9342643"/>
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                        y3="0.1915284"
                        z3="-1.11329818"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.44990607"
                        y3="3.16746167"
                        z3="1.38165179"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.4139666"
                        y3="-2.62527994"
                        z3="0.63900199"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.65033222"
                        y3="1.86494288"
                        z3="0.70417912"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.59267784"
                        y3="-2.32696361"
                        z3="1.83746266"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.72968152"
                        y3="-0.07970417"
                        z3="1.88086698"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.61287921"
                        y3="3.79213329"
                        z3="-1.03015121"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a36" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">280.19349999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H14N2O3/c20-16(19-15-8-4-2-6-13(15)17(21)22)9-11-10-18-14-7-3-1-5-12(11)14/h1-8,10,18-19,21H,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,21,15,20,11,19,12,18,9,10,6,7,17,8,16,13,22,4,5,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,22.1/rA:36O1OO1NNC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s4s7;s6;s4s6;s7;s8;s1s5s9;s11;s12s14;s5;s16;s16;s17;s18;s19s20;s2s3s17;s9;s9;s10;s4;s11;s12;s14;s5;s15;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2124</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000042608</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">14-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">102</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C17H14N2O3)]</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="-0.54828"
                        y3="-2.97473"
                        z3="-0.38639"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.09029"
                        y3="3.06486"
                        z3="-0.54804"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-1.25035"
                        y3="1.9051"
                        z3="-1.31664"/>
                  <atom elementType="N"
                        id="a4"
                        x3="3.92792"
                        y3="-1.46173"
                        z3="0.77899"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.06502"
                        y3="-0.69241"
                        z3="-0.68996"/>
                  <atom elementType="C"
                        id="a6"
                        x3="2.18521"
                        y3="-1.22448"
                        z3="-0.67923"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.61747"
                        y3="0.09935"
                        z3="-0.25696"/>
                  <atom elementType="C"
                        id="a8"
                        x3="3.71754"
                        y3="-0.08276"
                        z3="0.65637"/>
                  <atom elementType="C"
                        id="a9"
                        x3="1.04386"
                        y3="-1.56217"
                        z3="-1.61403"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.00526"
                        y3="-2.14433"
                        z3="-0.0252"/>
                  <atom elementType="C"
                        id="a11"
                        x3="2.19148"
                        y3="1.42096"
                        z3="-0.56176"/>
                  <atom elementType="C"
                        id="a12"
                        x3="4.39295"
                        y3="1.00215"
                        z3="1.2575"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.26448"
                        y3="-1.82887"
                        z3="-0.84296"/>
                  <atom elementType="C"
                        id="a14"
                        x3="2.86166"
                        y3="2.50615"
                        z3="0.03534"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.95042"
                        y3="2.3008"
                        z3="0.93426"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-2.29011"
                        y3="-0.55992"
                        z3="-0.00744"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-2.94081"
                        y3="0.72882"
                        z3="0.01456"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.91036"
                        y3="-1.65379"
                        z3="0.66098"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.17846"
                        y3="0.87902"
                        z3="0.70104"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.1343"
                        y3="-1.47101"
                        z3="1.3294"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-4.77785"
                        y3="-0.20757"
                        z3="1.35626"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-2.34274"
                        y3="1.89128"
                        z3="-0.6643"/>
                  <atom elementType="H"
                        id="a23"
                        x3="0.90143"
                        y3="-0.75103"
                        z3="-2.35272"/>
                  <atom elementType="H"
                        id="a24"
                        x3="1.26634"
                        y3="-2.48855"
                        z3="-2.17011"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.98568"
                        y3="-3.23159"
                        z3="-0.06897"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.64152"
                        y3="-1.90026"
                        z3="1.3564"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.35111"
                        y3="1.60622"
                        z3="-1.24018"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.22929"
                        y3="0.84795"
                        z3="1.94872"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.54208"
                        y3="3.52951"
                        z3="-0.19074"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.72955"
                        y3="0.19153"
                        z3="-1.1133"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.44991"
                        y3="3.16746"
                        z3="1.38165"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.41397"
                        y3="-2.62528"
                        z3="0.6390"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.65033"
                        y3="1.86494"
                        z3="0.70418"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.59268"
                        y3="-2.32696"
                        z3="1.83746"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.72968"
                        y3="-0.0797"
                        z3="1.88087"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.61288"
                        y3="3.79213"
                        z3="-1.03015"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a36" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
               </bondArray>
               <formula concise="C 17 H 14 N 2 O 3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">280.19349999999986</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/C17H14N2O3/c20-16(19-15-8-4-2-6-13(15)17(21)22)9-11-10-18-14-7-3-1-5-12(11)14/h1-8,10,18-19,21H,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,21,15,20,11,19,12,18,9,10,6,7,17,8,16,13,22,4,5,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,22.1/rA:36O1OO1NNC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s4s7;s6;s4s6;s7;s8;s1s5s9;s11;s12s14;s5;s16;s16;s17;s18;s19s20;s2s3s17;s9;s9;s10;s4;s11;s12;s14;s5;s15;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31174.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=000042608-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000042608</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="36">0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="36">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000100 0.000027 0.017402 0.006004</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-5.285227e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1661.9724264492</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">248</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">584</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">248</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">77</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">77</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">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">36</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">36</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.548284"
                                 y3="-2.974725"
                                 z3="-0.386389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.090287"
                                 y3="3.064864"
                                 z3="-0.548042">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.250347"
                                 y3="1.905096"
                                 z3="-1.316635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.927915"
                                 y3="-1.461732"
                                 z3="0.77899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.065022"
                                 y3="-0.692406"
                                 z3="-0.689961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.18521"
                                 y3="-1.224479"
                                 z3="-0.679227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.617466"
                                 y3="0.099347"
                                 z3="-0.256961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.717537"
                                 y3="-0.082762"
                                 z3="0.656367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.043859"
                                 y3="-1.562173"
                                 z3="-1.614033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.005264"
                                 y3="-2.144333"
                                 z3="-0.025202">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.191482"
                                 y3="1.42096"
                                 z3="-0.561755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.392947"
                                 y3="1.002151"
                                 z3="1.2575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.26448"
                                 y3="-1.828874"
                                 z3="-0.842956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.861656"
                                 y3="2.506154"
                                 z3="0.035339">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.950423"
                                 y3="2.300801"
                                 z3="0.934264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.29011"
                                 y3="-0.55992"
                                 z3="-0.007439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.940808"
                                 y3="0.728821"
                                 z3="0.014556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.910357"
                                 y3="-1.653786"
                                 z3="0.660975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.178456"
                                 y3="0.879019"
                                 z3="0.701036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.134302"
                                 y3="-1.471012"
                                 z3="1.329398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.777845"
                                 y3="-0.207566"
                                 z3="1.356258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.342742"
                                 y3="1.891278"
                                 z3="-0.664301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.901431"
                                 y3="-0.751033"
                                 z3="-2.352716">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.266337"
                                 y3="-2.48855"
                                 z3="-2.170111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="2.985684"
                                 y3="-3.231587"
                                 z3="-0.068971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.641522"
                                 y3="-1.900257"
                                 z3="1.356401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.351114"
                                 y3="1.606222"
                                 z3="-1.240181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.229289"
                                 y3="0.847951"
                                 z3="1.948723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.542083"
                                 y3="3.529511"
                                 z3="-0.190741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.729547"
                                 y3="0.191528"
                                 z3="-1.113298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.449906"
                                 y3="3.167462"
                                 z3="1.381652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.413967"
                                 y3="-2.62528"
                                 z3="0.639002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.650332"
                                 y3="1.864943"
                                 z3="0.704179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.592678"
                                 y3="-2.326964"
                                 z3="1.837463">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.729682"
                                 y3="-0.079704"
                                 z3="1.880867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.612879"
                                 y3="3.792133"
                                 z3="-1.030151">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a36" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 14 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">280.19349999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H14N2O3/c20-16(19-15-8-4-2-6-13(15)17(21)22)9-11-10-18-14-7-3-1-5-12(11)14/h1-8,10,18-19,21H,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,21,15,20,11,19,12,18,9,10,6,7,17,8,16,13,22,4,5,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,22.1/rA:36O1OO1NNC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s4s7;s6;s4s6;s7;s8;s1s5s9;s11;s12s14;s5;s16;s16;s17;s18;s19s20;s2s3s17;s9;s9;s10;s4;s11;s12;s14;s5;s15;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="666">0.000000 6.554735 0.000000 5.017061 2.306767 0.000000 4.866581 8.456137 6.522390 0.000000 2.359694 4.270705 2.678448 5.261093 0.000000 3.259004 6.800481 4.690797 2.284668 3.293513 0.000000 4.414594 6.438747 4.398138 2.286359 3.791448 1.455221 0.000000 5.258138 7.596356 5.702998 1.400305 5.005710 2.331385 1.441349 0.000000 2.457098 6.295790 4.168187 3.748923 2.461256 1.513467 2.660551 3.806826 0.000000 3.667112 8.035225 6.014640 1.401411 4.372325 1.395123 2.288711 2.285157 2.590445 0.000000 5.182578 5.531699 3.556743 3.622528 3.884272 2.648053 1.421627 2.464517 3.365027 3.696139 0.000000 6.552380 7.969539 6.268034 2.552635 6.037678 3.685498 2.502195 1.412295 5.102730 3.670334 2.886440 0.000000 1.265691 5.658695 3.890866 4.510175 1.398512 2.528454 3.516680 4.599276 1.541895 3.385183 4.083166 5.841082 0.000000 6.468816 6.006506 4.370088 4.175409 5.116214 3.858213 2.436758 2.796550 4.751431 4.653098 1.408297 2.469930 5.416327 0.000000 7.057880 7.235511 5.680769 3.765803 6.062350 4.259921 2.835876 2.410982 5.464842 4.644687 2.471046 1.409539 6.162640 1.426762 0.000000 3.001474 3.751212 2.978490 6.332106 1.408627 4.573995 4.957943 6.063014 3.834189 5.527356 4.931107 6.978781 2.532096 5.995276 6.929270 0.000000 4.427322 2.407479 2.452213 7.249982 2.456584 5.529265 5.600390 6.738260 4.876323 6.603966 5.210719 7.443358 3.799982 6.068602 7.127836 1.443865 0.000000 2.901937 4.874398 4.396842 6.841986 2.480835 5.286327 5.871363 6.811543 4.562881 5.975454 6.080945 7.794106 3.048463 7.142314 7.923620 1.424088 2.468927 0.000000 5.404811 2.742668 3.701034 8.437917 3.754693 6.842958 6.907257 7.954478 6.212209 7.827765 6.516475 8.590330 5.003579 7.256301 8.255576 2.477566 1.423231 2.832804 0.000000 4.250247 5.018856 5.168829 8.080989 3.755598 6.635630 7.111184 8.001974 5.956966 7.298062 7.208017 8.878946 4.452270 8.150820 8.930033 2.453215 2.827101 1.406498 2.432989 0.000000 5.346323 4.145239 4.904176 8.814558 4.266982 7.325397 7.575440 8.525077 6.674566 8.138568 7.409615 9.250762 5.275950 8.214078 9.091350 2.858784 2.460018 2.462211 1.403300 1.418155 0.000000 5.193775 1.396296 1.272422 7.255819 2.882473 5.496409 5.289670 6.509069 4.929237 6.730213 4.559704 7.060692 4.265046 5.287091 6.505924 2.538230 1.473036 3.827012 2.501731 4.299944 3.797042 0.000000 3.303471 5.809624 3.571923 4.412741 2.575874 2.161667 2.839034 4.175119 1.106294 3.432888 3.096664 5.319586 2.190996 4.489383 5.423493 3.965196 4.749394 4.942370 6.147172 6.279725 6.804853 4.511897 0.000000 2.590537 7.242354 5.134807 4.103115 3.294270 2.159847 3.490402 4.448053 1.103129 2.782622 4.327467 5.805963 2.130707 5.688244 6.307087 4.587492 5.729251 5.114357 7.016393 6.515278 7.360048 5.871610 1.784787 0.000000 3.557480 8.763117 6.773931 2.176976 4.820922 2.245363 3.356493 3.313129 2.990793 1.088311 4.745502 4.654509 3.623565 5.740029 5.704780 5.914017 7.128472 6.146997 8.295474 7.466543 8.452713 7.415544 3.963931 2.814791 0.000000 5.579058 9.384040 7.505994 1.017321 6.181516 3.260970 3.270804 2.155710 4.677709 2.155398 4.551099 2.914712 5.376906 4.932503 4.278400 7.190555 8.136604 7.587835 9.270701 8.786357 9.570250 8.199934 5.391340 4.916732 2.558500 0.000000 5.032072 4.725752 2.619689 4.486568 3.379962 3.003873 2.200237 3.471242 3.205136 4.275400 1.095811 3.981967 3.816781 2.172226 3.459344 4.412520 4.556840 5.692291 5.905361 6.794254 6.898946 3.749329 2.645109 4.199895 5.239079 5.464835 0.000000 7.310674 8.964591 7.332517 2.897669 6.996692 4.524103 3.499581 2.195861 6.001646 4.218582 3.982350 1.095917 6.718658 3.466462 2.185269 7.896204 8.396766 8.612248 9.490171 9.666333 10.080073 8.077876 6.307890 6.618310 5.074198 2.872101 5.077827 0.000000 7.203730 5.662787 4.276551 5.270049 5.575393 4.792327 3.431631 3.892018 5.495060 5.695125 2.169461 3.451181 6.083952 1.095673 2.181464 6.333019 6.160203 7.571069 7.279150 8.478807 8.363032 5.173933 5.068425 6.462391 6.776729 6.023593 2.493747 4.357654 0.000000 3.253677 3.761471 1.802469 5.292067 1.035904 3.269450 3.456054 4.794112 2.543850 4.537512 3.216848 5.702433 2.090788 4.424206 5.526632 2.054983 2.539766 3.362910 3.957199 4.508122 4.758855 2.386032 2.254921 3.504743 5.158612 6.270834 2.519248 6.731611 4.764116 0.000000 8.113836 7.783878 6.431734 4.697352 7.043053 5.353991 3.931440 3.409745 6.553223 5.681672 3.453633 2.169615 7.220643 2.184588 1.095783 7.826287 7.901808 8.828209 8.952588 9.757397 9.825622 7.207956 6.472386 7.398689 6.722803 5.071403 4.349022 2.511800 2.498657 6.473615 0.000000 2.157385 5.851856 5.069796 6.449256 2.705882 4.985218 5.791516 6.637774 4.261798 5.480925 6.246922 7.737886 2.729607 7.384323 8.053503 2.167703 3.452171 1.091186 3.923950 2.183697 3.456547 4.701379 4.843041 4.631895 5.479513 7.128832 5.967644 8.496944 7.945587 3.720515 9.012222 0.000000 6.437276 2.332725 3.955401 9.201015 4.619319 7.627777 7.540690 8.591686 7.038682 8.672626 6.972096 9.101180 5.939159 7.568914 8.614865 3.457891 2.165370 3.925663 1.093034 3.433043 2.176410 2.682984 6.856385 7.888055 9.213095 10.046924 6.313860 10.009499 7.436565 4.634231 9.217910 5.016740 0.000000 4.660712 6.084375 6.247387 8.629571 4.637242 7.313615 7.890486 8.688562 6.653441 7.825062 8.113446 9.600043 5.115275 9.064975 9.757897 3.439175 3.922944 2.160439 3.426569 1.095852 2.181214 5.395795 7.087058 7.100339 7.866664 9.256562 7.763408 10.322960 9.450753 5.474813 10.590789 2.504413 4.342780 0.000000 6.353620 4.770148 5.850461 9.818010 5.361307 8.397030 8.618425 9.526246 7.764850 9.175787 8.423968 10.199344 6.351948 9.159898 10.013356 3.953095 3.451760 3.451733 2.171970 2.187486 1.094329 4.672688 7.895921 8.435475 9.470683 10.542834 7.919657 10.998372 9.259594 5.834376 10.696603 4.360751 2.516196 2.518896 0.000000 7.104038 0.994619 2.345096 8.582428 4.756331 6.950626 6.449108 7.611394 6.510088 8.234991 5.378080 7.880288 6.094730 5.723595 7.011414 4.482241 3.253126 5.710204 3.732864 5.965140 5.136109 1.954500 5.894057 7.469592 9.033295 9.524981 4.531618 8.890528 5.229456 4.064260 7.489322 6.633915 3.297450 7.041744 5.760174 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C17H14N2O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.483562"
                                 y3="-2.992397"
                                 z3="-0.439159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.107027"
                                 y3="3.014346"
                                 z3="-0.471064">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.2510"
                                 y3="1.896693"
                                 z3="-1.263019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="3.970902"
                                 y3="-1.444892"
                                 z3="0.763584">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.030952"
                                 y3="-0.711173"
                                 z3="-0.693195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="2.22618"
                                 y3="-1.199339"
                                 z3="-0.690842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.640164"
                                 y3="0.120642"
                                 z3="-0.23925">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.741952"
                                 y3="-0.066539"
                                 z3="0.670978">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.090173"
                                 y3="-1.531877"
                                 z3="-1.633969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.058154"
                                 y3="-2.122126"
                                 z3="-0.056294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="2.196534"
                                 y3="1.442734"
                                 z3="-0.515456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="4.402177"
                                 y3="1.013979"
                                 z3="1.296407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.214981"
                                 y3="-1.833083"
                                 z3="-0.870236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="2.851522"
                                 y3="2.52355"
                                 z3="0.105935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.942332"
                                 y3="2.313295"
                                 z3="1.001243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-2.258207"
                                 y3="-0.610257"
                                 z3="-0.009169">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.926318"
                                 y3="0.668772"
                                 z3="0.040389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.864055"
                                 y3="-1.726797"
                                 z3="0.634504">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.166374"
                                 y3="0.787137"
                                 z3="0.728747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.090838"
                                 y3="-1.575286"
                                 z3="1.305536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.751455"
                                 y3="-0.321553"
                                 z3="1.359411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.343571"
                                 y3="1.853809"
                                 z3="-0.612244">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="0.937295"
                                 y3="-0.706746"
                                 z3="-2.354853">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="1.325574"
                                 y3="-2.442752"
                                 z3="-2.209977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="3.053335"
                                 y3="-3.208325"
                                 z3="-0.123883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="4.689974"
                                 y3="-1.886271"
                                 z3="1.331971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="1.354216"
                                 y3="1.631432"
                                 z3="-1.190508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.240039"
                                 y3="0.855997"
                                 z3="1.984929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="2.518277"
                                 y3="3.547198"
                                 z3="-0.0980">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-0.707181"
                                 y3="0.186282"
                                 z3="-1.096734">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.429712"
                                 y3="3.176622"
                                 z3="1.468007">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-2.354536"
                                 y3="-2.690773"
                                 z3="0.59176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-4.651564"
                                 y3="1.766282"
                                 z3="0.753006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-4.537939"
                                 y3="-2.448287"
                                 z3="1.794272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-5.705309"
                                 y3="-0.218104"
                                 z3="1.885736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.639171"
                                 y3="3.758396"
                                 z3="-0.936649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a22" order="S"/>
                           <bond atomRefs2="a2 a36" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a26" order="S"/>
                           <bond atomRefs2="a5 a16" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a30" order="S"/>
                           <bond atomRefs2="a6 a9" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a10" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a24" order="S"/>
                           <bond atomRefs2="a10 a25" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a29" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a32" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a33" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                        </bondArray>
                        <formula concise="C 17 H 14 N 2 O 3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">280.19349999999986</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C17H14N2O3/c20-16(19-15-8-4-2-6-13(15)17(21)22)9-11-10-18-14-7-3-1-5-12(11)14/h1-8,10,18-19,21H,9H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,21,15,20,11,19,12,18,9,10,6,7,17,8,16,13,22,4,5,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,22.1/rA:36O1OO1NNC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s4s7;s6;s4s6;s7;s8;s1s5s9;s11;s12s14;s5;s16;s16;s17;s18;s19s20;s2s3s17;s9;s9;s10;s4;s11;s12;s14;s5;s15;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.4484989 0.1778294 0.1435119</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= 12880 NPrTT= 66934 LenC2= 11170 LenP2D= 35721.</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= 248 RedAO= T EigKep= 6.29D-04 NBF= 248</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248</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= 239 239 239 239 239 MxSgAt= 36 MxSgA2= 36.</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">-989.782563544849</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.823755161346</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.041191616497</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.616273626688</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.207481534658</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-989.931107096632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.314833469944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-990.099036820150</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.167929723518</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-990.121140522967</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022103702817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-990.174087684834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.052947161867</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-990.178234081589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004146396755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-990.178784076838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000549995249</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-990.178927039149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000142962310</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-990.178933463251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006424102</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-990.178995913190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000062449939</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-990.178995131182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000782008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-990.178996483592</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001352410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-990.178996540843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000057250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-990.178996601251</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000060408</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-990.178996608206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-990.178996608397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000191</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-990.178996608422</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-990.178996608406</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-990.178996608</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">20</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">9.854098753275e+02</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-5.633604692263e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">1.996043393878e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=484605140.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      207014 IEndB=      207014 NGot=  4160749568 MDV=  3683863429</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  3683863429 LenY=  3683801484</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=  30876 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=    36.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     37 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=111111111111111111111111111111111111</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= 4160748956 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=484408918.</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= 30876 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 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 0 Test12= 1.32D-14 1.00D-09 XBig12= 7.12D+02 1.10D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 108 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 1 Test12= 1.32D-14 1.00D-09 XBig12= 1.52D+02 2.18D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 2 Test12= 1.32D-14 1.00D-09 XBig12= 7.89D-01 8.82D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">108 vectors produced by pass 3 Test12= 1.32D-14 1.00D-09 XBig12= 4.71D-04 2.55D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">92 vectors produced by pass 4 Test12= 1.32D-14 1.00D-09 XBig12= 1.10D-07 2.85D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 1.32D-14 1.00D-09 XBig12= 9.37D-12 2.48D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.32D-14 1.00D-09 XBig12= 2.33D-15 4.01D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.91D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 541 with 111 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 211.16 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">247.028 -5.295 252.320 -7.788 -5.495 134.130</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">424.288 -37.241 571.847 -17.808 -29.715 260.842</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">PT2409.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-14T21:00:41.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="77">-18.82325 -18.78169 -18.74216 -14.04236 -14.03813 -10.05379 -10.00872 -9.97455 -9.93981 -9.93533 -9.93028 -9.92371 -9.92313 -9.91553 -9.91278 -9.90996 -9.90411 -9.90322 -9.90125 -9.89763 -9.89609 -9.89295 -1.03123 -0.95508 -0.94726 -0.89579 -0.86743 -0.78790 -0.75903 -0.73167 -0.71373 -0.69435 -0.66696 -0.66325 -0.64000 -0.61586 -0.58698 -0.56222 -0.55724 -0.53480 -0.52609 -0.50751 -0.49139 -0.48345 -0.47148 -0.44049 -0.43735 -0.43335 -0.41994 -0.41649 -0.41484 -0.40334 -0.40163 -0.39114 -0.38180 -0.37737 -0.37174 -0.36341 -0.35800 -0.35311 -0.34978 -0.33651 -0.33304 -0.32358 -0.32119 -0.30761 -0.29244 -0.29186 -0.28959 -0.27525 -0.25391 -0.24455 -0.24368 -0.20805 -0.20775 -0.19781 -0.17594</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="171">-0.10158 -0.05769 -0.04127 -0.01145 -0.00812 -0.00447 0.02590 0.02963 0.05185 0.07944 0.09525 0.10459 0.10854 0.11527 0.11711 0.12372 0.12645 0.13002 0.13894 0.14544 0.14846 0.15379 0.16075 0.16153 0.17250 0.17315 0.18577 0.19448 0.20071 0.20180 0.20861 0.21458 0.22541 0.22932 0.23940 0.24806 0.25427 0.25858 0.26371 0.26502 0.27776 0.27966 0.28475 0.28786 0.29840 0.30603 0.31512 0.32000 0.32954 0.33741 0.34045 0.34511 0.35139 0.35459 0.35649 0.35972 0.36689 0.37242 0.37439 0.37936 0.38519 0.38885 0.39128 0.39633 0.40198 0.40461 0.40565 0.41113 0.41491 0.42653 0.43201 0.43453 0.44619 0.45198 0.46218 0.46331 0.47738 0.48385 0.49832 0.50925 0.51276 0.52039 0.53316 0.54089 0.55462 0.57495 0.58177 0.58460 0.58708 0.60335 0.61373 0.61566 0.62047 0.62624 0.63603 0.65594 0.67848 0.69003 0.69128 0.70584 0.71202 0.72646 0.74509 0.76255 0.78431 0.79368 0.80671 0.81830 0.81923 0.83422 0.84317 0.87170 0.89467 0.91263 0.91622 0.92307 0.93364 0.95190 0.96513 0.97874 0.98335 0.99189 1.01670 1.03044 1.04747 1.05046 1.05665 1.11031 1.12113 1.12947 1.13917 1.15037 1.16498 1.17012 1.18501 1.23394 1.24803 1.28462 1.30010 1.33164 1.36276 1.38442 1.43725 1.45923 1.48482 1.50069 1.61816 1.70809 1.73672 22.25716 22.30386 22.46549 22.49024 22.52556 22.56558 22.57432 22.58109 22.58540 22.63749 22.66140 22.66479 22.67870 22.69331 22.75172 22.76344 22.80034 31.49693 31.51716 41.45241 41.54054 41.55196</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="36">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="36">O O O N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="36">-0.248000 -0.430383 -0.322643 -0.409294 -0.454980 0.368684 0.131214 0.239765 -0.707033 -0.398521 -0.403778 -0.349892 0.203483 -0.268279 -0.218887 0.356831 0.039889 -0.339814 -0.296805 -0.211621 -0.245986 0.163779 0.232041 0.247950 0.275092 0.306256 0.245622 0.226449 0.220410 0.378362 0.220491 0.315021 0.276268 0.233699 0.235588 0.389022</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="22">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="22">O O O N N C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="22">-0.248000 -0.041361 -0.322643 -0.103038 -0.076618 0.368684 0.131214 0.239765 -0.227042 -0.123429 -0.158156 -0.123443 0.203483 -0.047869 0.001604 0.356831 0.039889 -0.024793 -0.020537 0.022078 -0.010399 0.163779</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">9.38308915e-02 4.69892790e-01 4.03594058e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">2.47028404e+02 -5.29521872e+00 2.52320205e+02 -7.78784461e+00 -5.49486176e+00 1.34129887e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-2.9312 0.0003 0.0007 0.0007 4.0711 5.9552 17.7109 25.3725 38.1209</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="102">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
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                        z3="-2.170111"/>
                  <atom elementType="H"
                        id="a25"
                        x3="2.985684"
                        y3="-3.231587"
                        z3="-0.068971"/>
                  <atom elementType="H"
                        id="a26"
                        x3="4.641522"
                        y3="-1.900257"
                        z3="1.356401"/>
                  <atom elementType="H"
                        id="a27"
                        x3="1.351114"
                        y3="1.606222"
                        z3="-1.240181"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.229289"
                        y3="0.847951"
                        z3="1.948723"/>
                  <atom elementType="H"
                        id="a29"
                        x3="2.542083"
                        y3="3.529511"
                        z3="-0.190741"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-0.729547"
                        y3="0.191528"
                        z3="-1.113298"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.449906"
                        y3="3.167462"
                        z3="1.381652"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-2.413967"
                        y3="-2.62528"
                        z3="0.639002"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-4.650332"
                        y3="1.864943"
                        z3="0.704179"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-4.592678"
                        y3="-2.326964"
                        z3="1.837463"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-5.729682"
                        y3="-0.079704"
                        z3="1.880867"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.612879"
                        y3="3.792133"
                        z3="-1.030151"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a22" order="S"/>
                  <bond atomRefs2="a2 a36" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a26" order="S"/>
                  <bond atomRefs2="a5 a16" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a30" order="S"/>
                  <bond atomRefs2="a6 a9" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a24" order="S"/>
                  <bond atomRefs2="a10 a25" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a29" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a32" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a33" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">280.19349999999986</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C17H14N2O3/c20-16(19-15-8-4-2-6-13(15)17(21)22)9-11-10-18-14-7-3-1-5-12(11)14/h1-8,10,18-19,21H,9H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,21,15,20,11,19,12,18,9,10,6,7,17,8,16,13,22,4,5,1,2,3/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,20.1,22.1/rA:36O1OO1NNC3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;;;s6;s4s7;s6;s4s6;s7;s8;s1s5s9;s11;s12s14;s5;s16;s16;s17;s18;s19s20;s2s3s17;s9;s9;s10;s4;s11;s12;s14;s5;s15;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
