<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000103040</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Jul-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="-0.9882"
                        y3="-2.5644"
                        z3="-0.5027"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.7243"
                        y3="1.9241"
                        z3="0.4515"/>
                  <atom elementType="O" id="a3" x3="2.4555" y3="3.3419" z3="0.1713"/>
                  <atom elementType="O"
                        id="a4"
                        x3="0.6722"
                        y3="4.6029"
                        z3="-0.5555"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.2762"
                        y3="-1.2939"
                        z3="-0.7619"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-1.6171"
                        y3="3.4187"
                        z3="0.2401"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.8920"
                        y3="-0.2079"
                        z3="-0.2692"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-1.6066"
                        y3="0.9658"
                        z3="-0.0203"/>
                  <atom elementType="C"
                        id="a9"
                        x3="0.4871"
                        y3="-0.1494"
                        z3="-0.5034"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.0358"
                        y3="-1.5619"
                        z3="-0.0384"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-3.7503"
                        y3="-0.3881"
                        z3="0.2106"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-0.9421"
                        y3="2.1980"
                        z3="-0.0060"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.5805"
                        y3="-1.5146"
                        z3="-0.2871"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.0618"
                        y3="0.9186"
                        z3="0.2284"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.4324"
                        y3="2.2517"
                        z3="-0.2400"/>
                  <atom elementType="C"
                        id="a16"
                        x3="1.1454"
                        y3="1.0805"
                        z3="-0.4881"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-3.7003"
                        y3="-2.7941"
                        z3="-0.0530"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.1295"
                        y3="-0.4465"
                        z3="0.4448"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.5717"
                        y3="-1.5542"
                        z3="-0.3483"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.0747"
                        y3="-2.8478"
                        z3="0.1807"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-5.7878"
                        y3="-1.6765"
                        z3="0.4290"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.1621"
                        y3="3.5148"
                        z3="-0.2347"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.3838"
                        y3="-2.4682"
                        z3="-1.0465"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.1131"
                        y3="-0.9116"
                        z3="0.7814"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.2062"
                        y3="-2.0832"
                        z3="0.4920"/>
                  <atom elementType="C"
                        id="a26"
                        x3="4.6890"
                        y3="-2.7304"
                        z3="-0.6300"/>
                  <atom elementType="C"
                        id="a27"
                        x3="4.4184"
                        y3="-1.1737"
                        z3="1.1977"/>
                  <atom elementType="C"
                        id="a28"
                        x3="6.6014"
                        y3="-2.3641"
                        z3="0.9378"/>
                  <atom elementType="C"
                        id="a29"
                        x3="3.2767"
                        y3="4.5136"
                        z3="0.2196"/>
                  <atom elementType="H"
                        id="a30"
                        x3="2.2037"
                        y3="1.1366"
                        z3="-0.7320"/>
                  <atom elementType="H"
                        id="a31"
                        x3="0.8215"
                        y3="-2.0237"
                        z3="-1.2985"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.1695"
                        y3="-3.7230"
                        z3="-0.2439"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-5.7105"
                        y3="0.4506"
                        z3="0.6409"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-5.5897"
                        y3="-3.8041"
                        z3="0.1691"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.1147"
                        y3="4.2945"
                        z3="0.2734"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-2.6116"
                        y3="3.4273"
                        z3="0.4166"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.8577"
                        y3="-1.7212"
                        z3="0.6107"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.9960"
                        y3="-2.9807"
                        z3="-1.9242"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.5236"
                        y3="-0.2270"
                        z3="1.3858"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.2936"
                        y3="-3.4396"
                        z3="-1.1892"/>
                  <atom elementType="H"
                        id="a41"
                        x3="4.8083"
                        y3="-0.6686"
                        z3="2.0775"/>
                  <atom elementType="H"
                        id="a42"
                        x3="6.6976"
                        y3="-2.2598"
                        z3="2.0239"/>
                  <atom elementType="H"
                        id="a43"
                        x3="6.8978"
                        y3="-3.3884"
                        z3="0.6873"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.2967"
                        y3="-1.6699"
                        z3="0.4557"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.2725"
                        y3="4.2174"
                        z3="0.5596"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.3615"
                        y3="4.9559"
                        z3="-0.7774"/>
                  <atom elementType="H"
                        id="a47"
                        x3="2.8619"
                        y3="5.2357"
                        z3="0.9291"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a35" order="S"/>
                  <bond atomRefs2="a6 a36" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a28 a42" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
               </bondArray>
               <formula concise="C 23 H 18 N 2 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">368.2570999999997</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/C23H18N2O4/c1-12-7-9-13(10-8-12)25-17-11-16(23(28)29-2)20(24)19-18(17)21(26)14-5-3-4-6-15(14)22(19)27/h3-11,25H,24H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,20,21,17,18,26,27,23,24,16,25,19,10,11,15,9,7,8,12,13,14,22,6,5,1,2,4,3/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.1,27.1,28.1/rA:47O1O1OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;;s10;s6s8;s1s7s10;s2s8s11;s12;s9s15;s10;s11;s5;s17;s18s20;s3s4s15;s19;s19;;s23s25;s24s25;s25;s3;s16;s5;s17;s18;s20;s6;s6;s21;s23;s24;s26;s27;s28;s28;s28;s29;s29;s29;/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-4813.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=000103040.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) 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">000103040</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">16 16 16 16 14 14 12 12 12 12 12 12 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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">0 0 0 0 2 2 0 0 0 0 0 0 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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">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 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="50">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 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 12 15 15 16 17 17 18 18 19 19 20 20 21 23 23 24 24 25 25 25 26 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">13 14 22 29 22 9 19 31 12 35 36 8 9 13 12 14 16 11 13 17 14 18 15 16 22 30 20 32 21 33 23 24 21 34 37 26 38 27 39 26 27 28 40 41 42 43 44 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.2245 1.2246 1.3666 1.4316 1.2357 1.414 1.3846 1.0136 1.4164 1.0102 1.0101 1.3965 1.4001 1.4771 1.4 1.4771 1.3951 1.3965 1.4772 1.4 1.4771 1.4002 1.3953 1.3934 1.4587 1.0875 1.3952 1.0868 1.3952 1.0866 1.408 1.4079 1.3936 1.0862 1.0861 1.3949 1.0878 1.3949 1.087 1.3947 1.3949 1.4914 1.0868 1.0868 1.0953 1.0954 1.0944 1.0931 1.094 1.094</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="82">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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">22 9 9 19 12 12 35 8 8 9 7 7 12 5 5 7 11 11 13 10 10 14 6 6 8 1 1 7 2 2 8 12 12 16 9 9 15 10 10 20 11 11 21 5 5 23 17 17 21 18 18 20 3 3 4 19 19 26 19 19 27 26 26 27 23 23 25 24 24 25 25 25 25 42 42 43 3 3 3 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">29 19 31 31 35 36 36 9 13 13 12 14 14 7 16 16 13 17 17 14 18 18 8 15 15 7 10 10 8 11 11 16 22 22 15 30 30 20 32 32 21 33 33 23 24 24 21 34 34 20 37 37 4 15 15 26 38 38 27 39 39 27 28 28 25 40 40 25 41 41 42 43 44 43 44 44 45 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">116.7025 128.2946 115.419 116.2653 121.0556 120.4573 118.4575 119.9171 120.4743 119.6086 119.9114 120.4838 119.6049 123.125 116.8877 119.9873 120.4747 119.9191 119.6062 120.4788 119.916 119.6052 122.2822 117.7368 119.9811 122.3507 118.6035 119.0457 122.5078 118.4495 119.0427 120.1039 121.7007 118.1954 120.0994 120.1474 119.6386 119.98 121.4859 118.5341 119.9771 121.4946 118.5282 120.9024 120.9084 118.1892 120.1045 119.9447 119.9508 120.1033 119.9454 119.9513 124.3165 111.4052 124.2783 120.9072 120.0206 119.0722 120.8995 121.6733 117.3799 120.0069 119.9985 119.9945 119.997 119.3108 120.6921 120.0001 119.3384 120.6601 111.1387 111.1565 110.0714 106.9805 108.6989 108.6935 108.1352 110.1578 110.1572 108.8076 108.8158 110.7053</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="115">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 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="115">29 29 22 22 22 19 19 31 31 9 9 31 31 35 35 36 36 9 9 13 13 8 8 13 13 8 8 9 9 7 7 14 14 7 7 12 12 5 5 7 7 13 13 17 17 11 11 17 17 11 11 13 13 10 10 18 18 10 10 14 14 6 6 8 8 12 12 22 22 12 12 16 16 10 10 32 32 11 11 33 33 5 5 24 24 5 5 23 23 17 17 34 34 19 19 38 38 19 19 39 39 27 27 28 28 26 26 28 28 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="115">3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="115">22 22 29 29 29 9 9 9 9 19 19 19 19 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 11 11 11 11 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 16 16 16 16 22 22 22 22 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 21 21 21 21 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 28 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="115">4 15 45 46 47 7 16 7 16 23 24 23 24 8 15 8 15 12 14 12 14 5 16 5 16 1 10 1 10 6 15 6 15 2 11 2 11 15 30 15 30 14 18 14 18 1 7 1 7 20 32 20 32 2 8 2 8 21 33 21 33 16 22 16 22 9 30 9 30 3 4 3 4 21 34 21 34 20 37 20 37 26 38 26 38 27 39 27 39 18 37 18 37 25 40 25 40 25 41 25 41 23 40 23 40 24 41 24 41 42 43 44 42 43 44</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="115">-0.0075 -179.9465 179.9603 -61.2488 61.16 -143.0332 36.964 35.214 -144.7888 -156.9613 23.0022 24.804 -155.2325 178.159 -1.8665 0.1674 -179.8581 0.0185 -179.9983 179.9961 -0.0208 179.9861 -0.011 0.0083 -179.9888 179.9371 0.0208 -0.0853 179.9984 179.9598 -0.0141 -0.0235 -179.9974 179.9403 0.0248 -0.0765 -179.992 -179.9982 3.9079 -0.0009 -176.0948 0.0305 179.9974 -179.9777 -0.0109 -179.9452 -0.0258 0.063 179.9825 0.0184 -179.9935 -179.9898 -0.0017 -179.9487 -0.0298 0.0843 -179.9968 -0.0055 -179.9824 179.9617 -0.0152 -179.9729 -0.0156 0.0022 179.9595 0.0053 176.1191 -179.9535 -3.8396 149.9782 -29.9608 -30.0637 149.9972 -0.0095 179.9914 -179.998 0.0029 0.0144 -179.9975 179.9919 -0.0199 179.9928 0.0346 0.0283 -179.9299 -179.9821 2.5828 -0.0176 -177.4527 -0.0069 -179.995 179.9923 0.0041 -0.0193 -179.903 179.9393 0.0556 -0.0022 -179.5665 177.5396 -2.0247 -0.0012 179.881 179.9646 -0.1532 0.0118 179.5703 -179.954 -0.3955 -149.2413 -30.204 90.2798 30.7245 149.7618 -89.7544</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="115">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">257</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">282</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">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 22155 NPrTT= 115144 LenC2= 17892 LenP2D= 54847.</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= 326 RedAO= T EigKep= 1.07D-04 NBF= 326</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326</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 13 out of a maximum of 257</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="135">0.00547 0.00672 0.00921 0.01153 0.01278 0.01352 0.01440 0.01576 0.01627 0.01645 0.01717 0.01721 0.01778 0.01819 0.01869 0.01884 0.01927 0.01961 0.01990 0.02029 0.02038 0.02074 0.02092 0.02117 0.02119 0.02122 0.02125 0.02132 0.02156 0.02156 0.02157 0.02158 0.02160 0.02166 0.02252 0.02484 0.02610 0.03552 0.06032 0.06463 0.07164 0.07266 0.10243 0.10759 0.13956 0.15491 0.15783 0.15961 0.15991 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16002 0.16005 0.16034 0.16081 0.16089 0.16268 0.21342 0.21996 0.22121 0.22463 0.22562 0.23065 0.23377 0.23985 0.24391 0.24477 0.24552 0.24923 0.24991 0.24996 0.24999 0.25000 0.25030 0.25110 0.25319 0.26879 0.30124 0.32333 0.32816 0.33482 0.34144 0.34204 0.34265 0.34335 0.34353 0.34469 0.34620 0.34979 0.35040 0.35137 0.35180 0.35184 0.35199 0.35212 0.35258 0.35304 0.35854 0.37294 0.37576 0.39957 0.40783 0.41288 0.41575 0.41692 0.41908 0.42437 0.43339 0.44042 0.44864 0.44995 0.45504 0.45592 0.45675 0.45944 0.46007 0.46055 0.46235 0.46414 0.46492 0.47138 0.47483 0.49956 0.51056 0.57142 0.60729 0.80903 0.82777 0.89205 0.91842</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.01633896D-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">0.00146100 0.00000130 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000068 0.00000011 0.00000011</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="247">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 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115</array>
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                     </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">0.000189 0.000043 0.006460 0.001461</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">-8.981509e-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="50">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 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 10 10 10 11 11 12 15 15 16 17 17 18 18 19 19 20 20 21 23 23 24 24 25 25 25 26 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">13 14 22 29 22 9 19 31 12 35 36 8 9 13 12 14 16 11 13 17 14 18 15 16 22 30 20 32 21 33 23 24 21 34 37 26 38 27 39 26 27 28 40 41 42 43 44 45 46 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.3019 1.2983 1.3931 1.4818 1.2665 1.3878 1.4178 1.0518 1.363 1.0263 1.0375 1.4438 1.4459 1.4721 1.4477 1.471 1.4273 1.4236 1.4778 1.4198 1.4846 1.4188 1.4581 1.3974 1.4847 1.091 1.4062 1.094 1.4069 1.094 1.4222 1.4225 1.4211 1.0953 1.0954 1.408 1.0959 1.4096 1.0943 1.4198 1.4187 1.5181 1.0967 1.0969 1.1044 1.1042 1.1078 1.0986 1.1027 1.1027</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="82">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 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">22 9 9 19 12 12 35 8 8 9 7 7 12 5 5 7 11 11 13 10 10 14 6 6 8 1 1 7 2 2 8 12 12 16 9 9 15 10 10 20 11 11 21 5 5 23 17 17 21 18 18 20 3 3 4 19 19 26 19 19 27 26 26 27 23 23 25 24 24 25 25 25 25 42 42 43 3 3 3 45 45 46</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">3 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">29 19 31 31 35 36 36 9 13 13 12 14 14 7 16 16 13 17 17 14 18 18 8 15 15 7 10 10 8 11 11 16 22 22 15 30 30 20 32 32 21 33 33 23 24 24 21 34 34 20 37 37 4 15 15 26 38 38 27 39 39 27 28 28 25 40 40 25 41 41 42 43 44 43 44 44 45 46 47 46 47 47</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">115.6523 129.0124 111.5631 119.2404 118.2961 115.734 125.9456 119.9762 120.4538 119.569 120.4696 120.4617 119.0679 120.121 121.344 118.4615 120.5052 119.8155 119.6789 120.8919 119.6229 119.4846 121.0995 120.7413 118.1527 121.7792 119.218 119.002 122.5709 118.7926 118.6345 120.357 120.2244 119.4172 122.4416 119.5873 117.924 120.1663 118.1009 121.7328 120.2414 117.9515 121.8072 117.7272 123.6162 118.5154 120.0422 120.041 119.9167 120.1113 119.9936 119.8951 121.3788 112.8716 125.7485 120.5627 119.1503 120.2863 120.1923 120.2627 119.4714 117.5458 121.1943 121.2584 121.4205 119.1734 119.4052 121.7399 118.9374 119.3105 111.5384 111.5418 111.1642 107.9735 107.2098 107.1911 104.618 110.2229 110.2284 111.2369 111.3018 109.1717</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =    0.0002|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="114">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 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="114">29 29 22 22 22 19 19 31 31 9 9 31 31 35 35 36 36 9 9 13 13 8 8 13 13 8 8 9 9 7 7 14 14 7 7 12 12 5 5 7 7 13 13 17 17 11 11 17 17 11 11 13 13 10 10 18 18 10 10 14 14 6 6 8 8 12 12 22 22 12 12 16 16 10 10 32 32 11 11 33 33 5 5 24 24 5 5 23 23 17 17 34 34 19 19 38 38 19 19 39 39 27 27 28 28 26 26 28 28 26 26 26 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="114">3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="114">22 22 29 29 29 9 9 9 9 19 19 19 19 12 12 12 12 8 8 8 8 9 9 9 9 13 13 13 13 12 12 12 12 14 14 14 14 16 16 16 16 11 11 11 11 13 13 13 13 17 17 17 17 14 14 14 14 18 18 18 18 15 15 15 15 16 16 16 16 22 22 22 22 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 21 21 21 21 26 26 26 26 27 27 27 27 26 26 26 26 27 27 27 27 28 28 28 28 28</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="114">4 15 45 46 47 7 16 7 16 23 24 23 24 8 15 8 15 12 14 12 14 5 16 5 16 1 10 1 10 6 15 6 15 2 11 2 11 15 30 15 30 14 18 14 18 1 7 1 7 20 32 20 32 2 8 2 8 21 33 21 33 16 22 16 22 9 30 9 30 3 4 3 4 21 34 21 34 20 37 20 37 26 38 26 38 27 39 27 39 18 37 18 37 25 40 25 40 25 41 25 41 23 40 23 40 24 41 24 41 42 43 44 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="114">-0.526 179.8339 -179.8311 -60.1603 60.4187 -168.3198 14.8462 6.6329 -170.201 -150.9695 33.422 34.4109 -141.1975 -178.5138 0.5438 -0.2041 178.8535 1.4174 -178.255 -178.2175 2.1101 179.1295 -3.9462 -1.2324 175.692 176.9239 -2.7477 -2.7125 177.616 -179.1367 1.782 0.5402 -178.5411 179.1465 -0.3343 -0.5305 179.9888 -179.7673 2.7821 3.3477 -174.1029 0.1283 179.8431 -179.6261 0.0887 -178.0543 1.6258 1.7005 -178.6194 -0.2142 179.8311 -179.9707 0.0746 179.7075 -0.7918 -0.0077 179.493 0.0823 -179.8963 179.8011 -0.1775 178.4559 -1.9777 -2.4594 177.1071 -0.1216 177.3693 -179.6915 -2.2006 -179.2333 1.1453 0.3372 -179.2842 0.1685 -179.8493 -179.8784 0.1037 -0.1289 179.9281 179.8489 -0.0941 -176.8631 3.4235 -1.0247 179.2619 177.1094 0.244 1.5334 -175.332 0.0032 179.9463 -179.9789 -0.0359 -0.3893 179.9587 179.3208 -0.3312 -0.6541 -179.3762 176.2361 -2.486 1.2658 -179.083 -178.2917 1.3595 -0.7454 177.972 178.8118 -2.4708 -150.8354 -30.0077 89.5678 29.6236 150.4513</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="114">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.9882"
                                 y3="-2.5644"
                                 z3="-0.5027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.7243"
                                 y3="1.9241"
                                 z3="0.4515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="2.4555" y3="3.3419" z3="0.1713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.6722"
                                 y3="4.6029"
                                 z3="-0.5555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.2762"
                                 y3="-1.2939"
                                 z3="-0.7619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.6171"
                                 y3="3.4187"
                                 z3="0.2401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.8920"
                                 y3="-0.2079"
                                 z3="-0.2692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.6066"
                                 y3="0.9658"
                                 z3="-0.0203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.4871"
                                 y3="-0.1494"
                                 z3="-0.5034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.0358"
                                 y3="-1.5619"
                                 z3="-0.0384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.7503"
                                 y3="-0.3881"
                                 z3="0.2106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-0.9421"
                                 y3="2.1980"
                                 z3="-0.0060">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.5805"
                                 y3="-1.5146"
                                 z3="-0.2871">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.0618"
                                 y3="0.9186"
                                 z3="0.2284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.4324"
                                 y3="2.2517"
                                 z3="-0.2400">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.1454"
                                 y3="1.0805"
                                 z3="-0.4881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.7003"
                                 y3="-2.7941"
                                 z3="-0.0530">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.1295"
                                 y3="-0.4465"
                                 z3="0.4448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.5717"
                                 y3="-1.5542"
                                 z3="-0.3483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.0747"
                                 y3="-2.8478"
                                 z3="0.1807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.7878"
                                 y3="-1.6765"
                                 z3="0.4290">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.1621"
                                 y3="3.5148"
                                 z3="-0.2347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.3838"
                                 y3="-2.4682"
                                 z3="-1.0465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.1131"
                                 y3="-0.9116"
                                 z3="0.7814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.2062"
                                 y3="-2.0832"
                                 z3="0.4920">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.6890"
                                 y3="-2.7304"
                                 z3="-0.6300">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.4184"
                                 y3="-1.1737"
                                 z3="1.1977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.6014"
                                 y3="-2.3641"
                                 z3="0.9378">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.2767"
                                 y3="4.5136"
                                 z3="0.2196">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.2037"
                                 y3="1.1366"
                                 z3="-0.7320">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.8215"
                                 y3="-2.0237"
                                 z3="-1.2985">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.1695"
                                 y3="-3.7230"
                                 z3="-0.2439">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.7105"
                                 y3="0.4506"
                                 z3="0.6409">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.5897"
                                 y3="-3.8041"
                                 z3="0.1691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.1147"
                                 y3="4.2945"
                                 z3="0.2734">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.6116"
                                 y3="3.4273"
                                 z3="0.4166">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.8577"
                                 y3="-1.7212"
                                 z3="0.6107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.9960"
                                 y3="-2.9807"
                                 z3="-1.9242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.5236"
                                 y3="-0.2270"
                                 z3="1.3858">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.2936"
                                 y3="-3.4396"
                                 z3="-1.1892">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="4.8083"
                                 y3="-0.6686"
                                 z3="2.0775">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="6.6976"
                                 y3="-2.2598"
                                 z3="2.0239">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="6.8978"
                                 y3="-3.3884"
                                 z3="0.6873">
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                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.2967"
                                 y3="-1.6699"
                                 z3="0.4557">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.2725"
                                 y3="4.2174"
                                 z3="0.5596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="3.3615"
                                 y3="4.9559"
                                 z3="-0.7774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="2.8619"
                                 y3="5.2357"
                                 z3="0.9291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a35" order="S"/>
                           <bond atomRefs2="a6 a36" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a26 a40" order="S"/>
                           <bond atomRefs2="a27 a41" order="S"/>
                           <bond atomRefs2="a28 a43" order="S"/>
                           <bond atomRefs2="a28 a42" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                           <bond atomRefs2="a29 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 18 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">368.2570999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H18N2O4/c1-12-7-9-13(10-8-12)25-17-11-16(23(28)29-2)20(24)19-18(17)21(26)14-5-3-4-6-15(14)22(19)27/h3-11,25H,24H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,20,21,17,18,26,27,23,24,16,25,19,10,11,15,9,7,8,12,13,14,22,6,5,1,2,4,3/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.1,27.1,28.1/rA:47O1O1OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;;s10;s6s8;s1s7s10;s2s8s11;s12;s9s15;s10;s11;s5;s17;s18s20;s3s4s15;s19;s19;;s23s25;s24s25;s25;s3;s16;s5;s17;s18;s20;s6;s6;s21;s23;s24;s26;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  </module>
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6427</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-138.9855 -160.8348 -165.5704</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">15.7476 -0.1458 8.5721</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">16.1448 -5.7046 -10.4402 15.7476 -0.1458 8.5721</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-40.9605 7.4889 -8.4272 24.4519 -41.5522 20.1820 7.8736 -2.8726 13.1274 16.1259</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10366.0764 -5580.8170 -485.8662 357.4612 -44.0275 283.8589 193.0234 0.7292 1.7177 -2422.3047 -2043.0401 -1035.7527 9.9329 -53.0939 -18.9527</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="-0.972389"
                                 y3="-2.641105"
                                 z3="-0.340873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.907583"
                                 y3="2.013649"
                                 z3="0.249395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.522117"
                                 y3="3.425188"
                                 z3="-0.065606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.615345"
                                 y3="4.729342"
                                 z3="0.148099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.231842"
                                 y3="-1.353942"
                                 z3="-0.176393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.749421"
                                 y3="3.425678"
                                 z3="0.269249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.94979"
                                 y3="-0.232821"
                                 z3="-0.057807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.71284"
                                 y3="0.98673"
                                 z3="0.064113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.495115"
                                 y3="-0.182061"
                                 z3="-0.077492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.107896"
                                 y3="-1.575012"
                                 z3="-0.095768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.859426"
                                 y3="-0.374551"
                                 z3="0.048388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.042606"
                                 y3="2.267908"
                                 z3="0.136523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 id="a13"
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                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
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                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a36" order="S"/>
                           <bond atomRefs2="a6 a35" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
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                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
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                           <bond atomRefs2="a17 a32" order="S"/>
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                           <bond atomRefs2="a18 a33" order="S"/>
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                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
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                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a40" order="S"/>
                           <bond atomRefs2="a27 a41" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                           <bond atomRefs2="a28 a42" order="S"/>
                           <bond atomRefs2="a28 a43" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                           <bond atomRefs2="a29 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 18 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">368.2570999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H18N2O4/c1-12-7-9-13(10-8-12)25-17-11-16(23(28)29-2)20(24)19-18(17)21(26)14-5-3-4-6-15(14)22(19)27/h3-11,25H,24H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,20,21,17,18,26,27,23,24,16,25,19,10,11,15,9,7,8,12,13,14,22,6,5,1,2,4,3/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.1,27.1,28.1/rA:47O1O1OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;;s10;s6s8;s1s7s10;s2s8s11;s12;s9s15;s10;s11;s5;s17;s18s20;s3s4s15;s19;s19;;s23s25;s24s25;s25;s3;s16;s5;s17;s18;s20;s6;s6;s21;s23;s24;s26;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.466363 2.470581 0.000000 5.590528 9.861906 6.674297 8.635753 3.729814 9.002699 6.182439 7.443418 4.949847 7.841404 8.855117 7.685345 6.399312 8.711294 6.696496 5.315929 8.396608 10.206225 2.457974 9.801502 10.628443 7.371215 1.408046 2.817556 1.419836 0.000000 6.119668 9.266825 5.201760 7.235954 3.775821 7.991115 5.907031 6.897418 4.536806 7.985975 8.728814 6.797631 6.545954 8.276022 5.633855 4.418106 8.815832 10.119986 2.455016 10.183520 10.774778 6.030557 2.810665 1.409589 1.418721 2.427305 0.000000 7.911852 11.682429 7.340691 9.537171 5.804777 10.446034 8.165237 9.271492 6.809215 10.052990 10.955022 9.233171 8.598257 10.632211 8.036524 6.784759 10.697481 12.334009 4.389221 12.095132 12.853317 8.340971 3.859242 3.862929 1.518057 2.559915 2.559760 0.000000 8.485959 7.702577 1.481835 2.706105 6.382280 5.225438 6.502962 6.236992 5.618198 8.962577 8.773932 4.981890 7.939492 7.493894 3.759099 4.194855 10.324178 9.997622 6.269154 11.368815 11.221111 2.433930 7.313585 5.588864 7.158154 7.700230 6.090519 7.994528 0.000000 4.962816 6.195788 2.288956 3.924773 2.698723 4.587321 3.458997 3.938281 2.182934 5.984293 6.268580 3.454409 4.695222 5.409000 2.137989 1.091020 7.196863 7.663538 2.747981 8.427231 8.631044 2.658356 3.941411 2.562444 4.632099 4.724400 3.655740 5.944970 3.687937 0.000000 1.647980 6.198791 5.935262 6.934164 1.051848 6.120209 2.517996 3.955369 2.026127 3.777925 4.840656 4.776695 2.344543 4.941619 4.497876 3.335733 4.440627 6.158839 2.138599 5.840763 6.576708 5.807054 2.691842 3.366601 4.849320 4.064020 4.536378 6.343071 7.383171 3.714766 0.000000 2.456594 5.812945 9.147203 9.277940 5.006674 7.315412 4.149590 4.948604 5.107401 2.162427 3.438935 6.377757 2.685857 4.690318 7.013250 6.469835 1.094002 3.924543 6.200239 2.189197 3.452658 8.496377 6.530885 7.299964 8.751041 7.831808 8.482540 10.177392 10.620779 7.276364 4.088456 0.000000 5.809627 2.442281 8.849515 7.704715 7.308378 5.016533 4.938929 4.144337 6.364781 3.435413 2.159865 5.099360 4.676980 2.682194 6.491555 6.987839 3.924544 1.094011 8.697642 3.454275 2.190578 7.620587 9.633907 9.352266 11.542656 11.000210 10.757495 13.053186 10.051435 8.076734 6.999657 5.017936 0.000000 4.879955 6.136054 10.972304 10.649586 7.363656 8.281631 5.965234 6.264612 7.194573 3.442707 3.929691 7.686800 4.676193 5.414190 8.658574 8.427925 2.172400 3.440780 8.633300 1.095309 2.184427 10.097034 9.045696 9.657125 11.247108 10.357850 10.895765 12.682899 12.401342 9.361031 6.526553 2.530019 4.361472 0.000000 6.986403 3.527335 3.873869 1.899392 6.195893 1.026330 4.566705 3.367308 4.828368 6.190582 5.378130 2.058437 5.875738 3.894925 2.618257 4.006497 7.590687 6.239631 7.023014 8.211910 7.619144 2.496005 8.301189 6.944200 9.265309 9.314641 8.134149 10.565166 4.573295 4.693643 6.785374 8.291331 5.968333 9.307148 0.000000 6.264849 1.727371 5.317327 3.680017 6.180576 1.037529 4.015252 2.579320 4.812295 4.924271 3.859173 2.040120 5.010745 2.418034 3.366545 4.516277 6.244438 4.515421 7.283275 6.659952 5.917120 3.940799 8.514423 7.469420 9.848562 9.694916 8.796319 11.259055 6.253965 5.464603 6.502793 7.085725 4.150672 7.748303 1.838474 0.000000 6.139456 4.869396 10.849279 10.001515 8.271533 7.374530 6.258936 5.964863 7.680126 3.926522 3.442657 7.192748 5.404278 4.679197 8.452224 8.632465 3.439469 2.172540 9.652310 2.184246 1.095373 9.740572 10.341443 10.506013 12.444741 11.711894 11.859179 13.939744 12.161311 9.684102 7.665557 4.359854 2.531147 2.513291 8.368375 6.596611 0.000000 3.820079 8.535274 6.752562 8.324233 2.633383 8.121413 4.853483 6.218787 3.936157 6.124895 7.242177 6.770082 4.759341 7.312894 6.095941 4.745091 6.559906 8.528552 2.177597 7.949301 8.837328 7.090250 1.095896 3.437188 3.457102 2.177152 3.906561 4.735839 8.009814 4.545288 2.515610 5.958967 9.389213 8.468832 8.617223 8.652724 9.903914 0.000000 5.066206 7.272289 3.864390 5.502071 2.768953 5.980152 4.220239 4.998821 2.950986 6.455174 6.974566 4.825760 5.111737 6.368236 3.767689 2.691591 7.474989 8.351469 2.188580 8.761427 9.149933 4.329725 3.441992 1.094303 3.452058 3.910177 2.168466 4.727455 5.020464 2.242425 3.693254 7.372633 8.884880 9.591045 6.169305 6.758785 10.212809 4.348986 0.000000 6.178598 10.730617 7.650183 9.626622 4.595404 9.965146 7.027647 8.330699 5.865983 8.507638 9.597906 8.638825 7.105175 9.550951 7.681807 6.300689 8.937315 10.915027 3.445017 10.330270 11.243625 8.364049 2.165802 3.914151 2.178907 1.096672 3.425392 2.766048 8.637009 5.722688 4.768108 8.279407 11.753246 10.805374 10.296774 10.633129 12.312966 2.495338 5.006539 0.000000 7.015089 9.738863 5.234540 7.287593 4.662568 8.286931 6.591834 7.446055 5.237673 8.742857 9.388289 7.191896 7.338751 8.833497 5.973043 4.913409 9.628420 10.769476 3.441823 10.967283 11.487381 6.161788 3.907317 2.164788 2.177047 3.424962 1.096880 2.764965 5.923671 4.100934 5.475349 9.350996 11.344347 11.708319 8.326328 9.135032 12.559744 5.003195 2.479063 4.337740 0.000000 8.438132 11.982683 7.513292 9.682846 6.307519 10.675837 8.571659 9.614182 7.223361 10.493724 11.344345 9.511345 9.060367 10.974424 8.304648 7.122167 11.168922 12.715749 4.909845 12.548396 13.266611 8.531505 4.615987 4.117091 2.180619 3.432061 2.726527 1.104370 8.081368 6.283033 6.892766 10.684226 13.402868 13.152457 10.752805 11.502477 14.345251 5.567681 4.799897 3.759211 2.518521 0.000000 8.161998 12.327131 8.327826 10.494871 6.286768 11.253421 8.712982 9.909231 7.420165 10.411956 11.415270 9.996849 8.981876 11.219237 8.867119 7.560894 10.926921 12.765339 4.910406 12.320743 13.178023 9.275647 4.116754 4.618012 2.180539 2.727503 3.430276 1.104211 9.038325 6.788428 6.671284 10.310150 13.546259 12.826603 11.436999 12.022696 14.254431 4.821873 5.552028 2.525506 3.753343 1.786480 0.000000 8.507673 12.048983 7.253838 9.527787 6.284809 10.655599 8.601166 9.640106 7.198782 10.608479 11.453907 9.486396 9.135040 11.042798 8.209229 7.016148 11.318119 12.853195 4.885573 12.721265 13.433218 8.364406 4.353884 4.362028 2.178516 3.092557 3.095399 1.107764 7.758167 6.081043 6.895371 10.835748 13.534340 13.344778 10.695739 11.516461 14.526591 5.185845 5.197030 3.203630 3.213706 1.780647 1.780304 0.000000 8.790507 8.596761 2.055374 3.772691 6.502127 6.189727 7.010579 6.941249 5.953031 9.528747 9.478396 5.793236 8.392865 8.275789 4.453447 4.581583 10.845287 10.758091 6.152134 11.966156 11.926348 3.310169 7.064039 5.368286 6.607157 7.259689 5.626820 7.285637 1.098636 3.841187 7.534336 11.043147 10.890599 12.967689 5.606443 7.225729 12.902886 7.828734 4.938529 8.148897 5.381989 7.356342 8.345603 6.952339 0.000000 8.916427 7.755907 2.131063 2.689534 6.941836 5.259459 6.871339 6.482906 6.103944 9.252178 8.973688 5.181137 8.307336 7.652575 4.103729 4.698667 10.626155 10.141150 6.939696 11.615570 11.395615 2.726951 7.926213 6.419764 7.947016 8.374908 6.968336 8.796567 1.102691 4.296397 7.897707 10.974781 10.128414 12.660287 4.527312 6.249229 12.301851 8.524275 5.915966 9.262095 6.886144 8.966323 9.814986 8.488952 1.816747 0.000000 8.972187 7.785602 2.131172 2.686468 6.941338 5.260218 6.897838 6.509072 6.106850 9.300388 9.017241 5.190529 8.352540 7.687425 4.106748 4.698731 10.680672 10.187123 6.860054 11.671405 11.447539 2.728925 7.998427 6.055622 7.735957 8.377321 6.555444 8.543403 1.102745 4.308596 7.937190 11.031642 10.170306 12.719286 4.518385 6.260120 12.354483 8.742982 5.335109 9.359911 6.256189 8.503193 9.610797 8.374885 1.817495 1.797397 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2118744 0.1093584 0.0732911</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= 311 311 311 311 311 MxSgAt= 47 MxSgA2= 47.</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 22155 NPrTT= 115144 LenC2= 17673 LenP2D= 53968.</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= 326 RedAO= T EigKep= 1.08D-04 NBF= 326</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326</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= 309 310 310 310 310 MxSgAt= 47 MxSgA2= 47.</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">-1295.54480386335</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.69042633031</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.145622466952</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.77342327421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.082996943904</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.12675329060</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.646669983610</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.96953160668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.842778316081</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.01424801557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044716408885</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.02226559742</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008017581858</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.02327630900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001010711580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.02336274724</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000086438237</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.02344008275</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000077335508</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.02344297758</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002894835</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.02344288639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000091194</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.02344171239</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001174002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.02339753555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000044176839</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.02343898907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000041453524</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.02343872052</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000268552</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.02343900393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000283414</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.02343900718</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003242</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.02343900750</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000322</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.02343900763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.02343900755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000085</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">-1296.02343901</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">21</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.291762312460e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.206035890064e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.027102444550e+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=      341384 IEndB=      341384 NGot=   939524096 MDV=   939305955</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939305955 LenY=   939199238</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">1.02011485e+00 1.05937193e-01 1.70781368e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="47">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="47">8 8 8 8 7 7 6 6 6 6 6 6 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 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.041290266 -0.070227048 -0.020148922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.045296132 0.071384892 0.015853982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008465401 -0.019517506 0.004888863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005215112 0.039121633 -0.004147354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017962464 0.003796146 -0.012917762</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011978252 -0.026103990 0.000252637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007143440 -0.021633848 -0.004721648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.027099305 -0.000222453 0.001692730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030685515 -0.024466065 -0.001325108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007340958 -0.001979569 0.001919317</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001108766 0.007051322 0.000497622</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.040766008 0.064617028 0.012429172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.032337295 0.050918848 0.011845101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.036583971 -0.052721479 -0.012514698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.032935591 -0.012778077 -0.002934435</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001960196 0.012912233 0.000979431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002175827 -0.012857719 -0.001288413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012069047 0.003821409 0.002168409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007670175 0.010623928 0.003940338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000626192 -0.012685173 -0.001564502</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010664616 0.006010956 0.002556713</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002669965 -0.018423644 -0.001008329</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004514365 -0.006446175 -0.010119248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000023320 0.007890760 0.011440292</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016489035 -0.004482237 0.006578872</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007798354 -0.002710812 -0.005535693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007693973 0.004016075 -0.000337091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006272611 -0.004071114 0.004051504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014802524 0.016041765 0.000229111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002753108 -0.000106505 0.001836160</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007831592 -0.009154747 0.003163903</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007492810 -0.000883669 -0.001321775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002590685 0.007286384 0.000259821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002633800 -0.005726991 -0.000077875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009103747 0.004039630 -0.006873892</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011137169 -0.009886074 0.001156392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006266720 0.000125207 0.001137008</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003878961 -0.001887360 -0.005197401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006287120 0.002918422 0.000114175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004019748 -0.004108277 -0.002072258</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002877128 0.001740598 0.005146484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002742343 0.002313203 0.005507046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004008770 -0.004494589 -0.002583206</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008590675 0.003410432 -0.001564446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002646750 -0.005849723 0.001792577</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000788180 0.006411536 -0.004524652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002829094 0.006972439 0.001341048</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.071384892</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016859496</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">-1296.07238279166</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.07242599692</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000043205254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.07242027798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000005718937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.07242617540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005897416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.07242646355</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000288150</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.07242659227</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000128721</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.07242660155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.07242660198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000434</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.07242660215</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000171</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.07242660212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000033</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">-1296.07242660</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">10</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.289806801075e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.116146101537e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.983267340283e+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=      341384 IEndB=      341384 NGot=   939524096 MDV=   939305955</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939305955 LenY=   939199238</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="326">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326</array>
                     <array dataType="xsd:string" dictRef="x:label" size="326">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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="326">-18.822673 -18.778013 -18.755783 -18.748282 -14.030110 -14.008235 -10.047344 -9.988229 -9.983976 -9.979338 -9.972755 -9.962626 -9.956029 -9.948221 -9.935876 -9.933490 -9.930334 -9.925728 -9.925035 -9.920460 -9.919150 -9.918789 -9.914380 -9.913284 -9.913249 -9.911919 -9.911441 -9.910885 -9.897428 -1.024740 -0.945824 -0.945412 -0.938119 -0.880105 -0.856512 -0.797923 -0.788844 -0.773385 -0.743605 -0.714626 -0.696792 -0.692500 -0.684741 -0.675618 -0.668655 -0.629241 -0.625510 -0.600810 -0.586535 -0.566193 -0.553418 -0.548451 -0.526103 -0.524503 -0.515070 -0.498410 -0.487503 -0.475261 -0.465719 -0.451986 -0.441289 -0.438634 -0.435184 -0.426008 -0.420510 -0.416659 -0.405738 -0.402647 -0.399181 -0.391172 -0.385547 -0.385109 -0.383432 -0.379672 -0.377880 -0.377366 -0.368086 -0.360884 -0.357146 -0.350531 -0.349368 -0.343918 -0.331890 -0.322356 -0.321568 -0.317754 -0.312425 -0.309730 -0.306471 -0.304583 -0.274313 -0.260329 -0.250048 -0.249574 -0.238596 -0.234816 -0.233608 -0.221650 -0.211405 -0.205499 -0.170938 -0.136148 -0.087237 -0.077773 -0.046270 -0.044185 -0.035075 -0.014777 0.017881 0.026493 0.028833 0.078325 0.081773 0.085869 0.094253 0.098829 0.103675 0.110918 0.113375 0.126528 0.127811 0.130864 0.134457 0.139447 0.145636 0.147275 0.151705 0.153098 0.158556 0.161802 0.162535 0.166838 0.167304 0.169976 0.180704 0.184318 0.189465 0.195324 0.198062 0.202555 0.206586 0.208365 0.214284 0.217031 0.221338 0.229080 0.242001 0.243992 0.248650 0.250339 0.256311 0.260622 0.262836 0.267999 0.271549 0.275936 0.280514 0.282299 0.287449 0.292734 0.297344 0.300074 0.301446 0.303250 0.310650 0.319544 0.322855 0.329060 0.333064 0.339593 0.344108 0.347824 0.350457 0.350837 0.355243 0.357348 0.359870 0.365820 0.369285 0.372088 0.377981 0.379480 0.384387 0.386605 0.390916 0.393131 0.397309 0.401268 0.405192 0.410923 0.415066 0.416567 0.421858 0.423797 0.433737 0.444079 0.447888 0.456087 0.460687 0.471845 0.475695 0.478687 0.482536 0.488037 0.494899 0.496562 0.503221 0.506081 0.518307 0.525704 0.544327 0.552903 0.557757 0.563536 0.565951 0.578126 0.594409 0.612497 0.616958 0.617678 0.623360 0.633755 0.641936 0.642751 0.653267 0.654958 0.664345 0.675589 0.687711 0.701360 0.703458 0.725841 0.734837 0.745854 0.755701 0.760266 0.777998 0.809018 0.818023 0.829504 0.837724 0.844485 0.854781 0.882192 0.886089 0.886830 0.902377 0.909836 0.915314 0.924601 0.935987 0.952759 0.959174 0.960843 0.976144 0.993496 1.002797 1.005617 1.024694 1.033408 1.036868 1.045208 1.047882 1.060530 1.064514 1.067799 1.074244 1.081060 1.090395 1.101371 1.128281 1.140389 1.150009 1.155174 1.177078 1.189970 1.203985 1.216395 1.226136 1.238833 1.244097 1.263032 1.266628 1.271997 1.293799 1.324240 1.343356 1.367926 1.447230 1.460531 1.471688 1.488007 1.555625 1.672970 1.676501 1.734855 1.751501 22.234119 22.314056 22.435858 22.490049 22.495674 22.529852 22.534022 22.567141 22.570939 22.593112 22.604250 22.609678 22.645878 22.651034 22.666342 22.694142 22.717014 22.726073 22.731558 22.754649 22.776724 22.787730 22.804338 31.507793 31.556404 41.496542 41.540568 41.547231 41.578267</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="326">29.115981 29.117028 29.117274 29.117428 22.043840 22.044362 15.955717 15.954212 15.954449 15.954974 15.954463 15.958452 15.956883 15.952513 15.952289 15.951807 15.952424 15.951658 15.951849 15.956583 15.955421 15.955700 15.953823 15.954369 15.953820 15.954415 15.954962 15.955144 15.956162 2.477366 2.577356 2.699382 2.528223 1.911919 1.927394 1.592135 1.545312 1.592883 1.633801 1.627256 1.647680 1.693464 1.597270 1.696076 1.697149 1.743496 1.564000 1.591305 1.569348 1.481121 1.623828 1.597397 1.562705 1.567863 1.571221 1.418311 1.400358 1.540573 1.538003 1.520956 1.694885 1.312708 1.534912 1.381049 1.674516 1.417106 1.572663 1.577543 1.095132 1.374614 1.641915 1.293668 1.370958 1.330555 0.992650 1.222187 2.285925 1.282311 1.492852 1.838540 1.448482 1.203514 1.257199 1.584234 1.756761 1.899233 1.334362 1.300885 1.608899 1.360069 2.214622 1.474288 2.356043 1.735773 1.346981 1.301020 1.138556 2.044171 1.868190 2.339142 1.701132 1.861917 1.859704 1.640335 1.406458 1.491967 1.696626 1.799856 1.935628 1.900671 2.054469 1.319876 1.314152 1.415102 1.512104 1.663171 1.363844 1.636872 1.629324 1.706798 1.200439 1.228629 1.735053 1.535473 1.430393 1.445612 1.815501 1.707819 1.486479 1.159662 1.212035 1.662216 1.347916 1.399056 1.855929 1.565895 1.413121 1.373293 1.581731 1.415659 1.409478 1.639972 1.198003 1.636205 1.453698 1.479168 1.309067 1.468948 1.400164 1.694429 1.522508 1.594017 1.349447 1.621101 1.379134 1.681631 1.935457 1.950964 1.975257 1.355033 1.660106 1.499720 1.787745 1.857219 1.585730 2.054672 1.575705 1.750004 1.588310 1.526879 1.969321 1.891330 1.556037 1.994179 1.927585 1.640233 1.727395 1.932186 2.066394 1.738614 2.159539 1.669058 1.688864 2.000345 1.946558 1.836542 1.758511 1.923453 1.750050 2.113772 2.092095 1.928934 1.797771 1.930220 1.988719 2.139358 1.967736 2.622497 2.032287 1.748883 1.871825 1.919805 2.649357 2.329657 2.155605 1.989912 2.218497 2.339377 1.979302 2.248501 2.056622 1.902726 2.161676 2.238570 2.541243 2.032074 2.363974 2.236615 2.601100 2.686522 3.143446 2.617193 2.094144 2.913319 2.102854 2.383011 2.304270 2.734590 2.627302 2.682426 2.786165 2.585688 2.392619 2.359365 2.392765 2.331760 2.565762 2.510248 2.652080 2.490294 2.706469 2.463837 2.442032 2.693030 2.903013 2.657740 2.767856 2.541353 2.891868 2.878264 2.632196 2.689605 2.808092 2.878379 2.847310 2.927952 2.820048 2.912443 2.792649 2.729443 2.738167 2.879811 2.811123 2.869048 2.875357 2.681665 2.887199 2.670192 2.890496 2.822811 2.884092 2.872140 2.970970 2.856413 2.692191 2.960661 2.998485 2.997092 2.903781 3.027216 3.003726 2.944492 2.682533 3.113010 3.011604 2.749433 2.899210 2.851622 3.552046 3.142168 3.019605 2.958272 3.962114 5.022311 5.202546 5.386425 5.285296 57.416100 57.409951 57.408997 57.412779 57.390873 57.412385 57.408674 57.407902 57.402454 57.414532 57.401907 57.404403 57.410968 57.386346 57.401734 57.397589 57.398409 57.400462 57.393462 57.396537 57.382345 57.384229 57.379713 80.072307 80.070399 105.848190 105.840749 105.844181 105.840183</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.289806801075D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT11827.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-30T06:53:55.000+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="47">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">O O O O N N C C C C C C 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 H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="47">-0.214402 -0.237845 -0.246910 -0.254237 -0.466133 -0.679214 0.123100 0.156639 0.273731 0.288639 0.262170 0.110916 -0.184781 -0.167535 0.144187 -0.583254 -0.394096 -0.389452 0.453791 -0.234178 -0.233938 0.131958 -0.442011 -0.374101 0.477195 -0.393123 -0.420262 -0.814663 -0.513768 0.313170 0.337273 0.291209 0.291985 0.241690 0.349573 0.372620 0.241859 0.236937 0.262566 0.238334 0.238250 0.223505 0.223357 0.233514 0.241369 0.243850 0.240517</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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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  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="326">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="326">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   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  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  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="326">1.13248 0.85924 0.96257 0.89202 1.24048 1.11485 1.02254 0.38684 0.30090 0.40195 1.13249 0.85924 0.96361 0.88928 1.23888 1.12154 1.01584 0.39290 0.29224 0.39867 1.13238 0.85931 0.94958 0.89436 1.01613 1.14149 1.26216 0.20149 0.35793 0.47276 1.13251 0.85919 0.96943 0.87119 1.25258 1.09425 1.03536 0.42079 0.25214 0.40140 1.15910 0.83107 0.81772 0.78206 0.98040 1.01476 1.12636 0.14082 0.19134 0.45114 1.15912 0.83118 0.82497 0.78547 1.04406 0.98397 1.10712 0.24990 0.18688 0.48017 1.17425 0.81372 0.73843 0.53927 0.89980 0.90857 0.81700 -0.05871 -0.17550 0.24476 1.17422 0.81379 0.73674 0.50630 0.90198 0.89560 0.83867 -0.10146 -0.18450 0.25668 1.17433 0.81384 0.75756 0.35248 0.91322 0.87579 0.79512 -0.18302 0.00353 0.18738 1.17433 0.81371 0.75161 0.48158 0.90703 0.92825 0.78154 -0.14954 -0.20416 0.22175 1.17434 0.81370 0.75193 0.48770 0.92805 0.90797 0.77572 -0.09637 -0.24343 0.22170 1.17440 0.81376 0.76162 0.40753 0.90862 0.88932 0.76034 0.00511 0.01011 0.17245 1.17451 0.81362 0.77768 0.38789 0.91970 0.86541 0.71751 0.13655 0.15524 0.18853 1.17451 0.81364 0.77658 0.39066 0.90810 0.87688 0.71795 0.24908 0.08434 0.18981 1.17426 0.81383 0.74488 0.48904 0.90327 0.90088 0.82731 -0.13355 -0.10876 0.25102 1.17433 0.81382 0.75041 0.61753 0.97439 0.91139 0.73901 0.21264 0.15126 0.22361 1.17438 0.81396 0.75516 0.56104 0.93310 0.94397 0.73351 0.07768 0.17780 0.21906 1.17438 0.81396 0.75511 0.56292 0.92193 0.95583 0.73289 0.10405 0.14894 0.21815 1.17437 0.81414 0.76210 0.33569 0.81856 0.89106 0.86834 -0.07230 -0.01201 -0.01040 1.17442 0.81411 0.75610 0.53941 0.92345 0.93459 0.74320 0.00611 0.10026 0.23964 1.17443 0.81411 0.75651 0.54029 0.94537 0.91345 0.74085 0.15406 -0.04761 0.23917 1.17459 0.81375 0.79737 0.26949 0.80346 0.90850 0.74087 0.05379 0.09259 0.17286 1.17436 0.81406 0.74989 0.55862 0.91806 0.85884 0.84332 0.13677 0.16724 0.20948 1.17435 0.81406 0.75147 0.53231 0.91549 0.86864 0.84088 0.07760 0.21655 0.18070 1.17442 0.81407 0.75748 0.38951 0.89280 0.84673 0.83222 -0.10262 -0.05222 0.00434 1.17440 0.81406 0.75291 0.54515 0.90908 0.86462 0.83580 0.08489 0.20416 0.18000 1.17440 0.81404 0.75149 0.55789 0.91115 0.85056 0.84816 0.12298 0.15520 0.20489 1.17419 0.81433 0.72345 0.72981 0.87484 0.92806 0.92821 0.15199 0.24136 0.24101 1.17437 0.81430 0.75249 0.67268 0.87586 0.76934 0.98183 0.16001 0.09203 0.20256 0.50939 0.16692 0.45450 0.16755 0.51052 0.19783 0.50997 0.19612 0.51547 0.24839 0.47234 0.15931 0.45783 0.15516 0.51544 0.24833 0.51397 0.23811 0.51603 0.21845 0.51585 0.25186 0.51608 0.25293 0.51001 0.26446 0.50996 0.26368 0.50680 0.25748 0.51263 0.25073 0.50944 0.24457 0.50951 0.24593</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="47">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">O O O O N N C C C C C C 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 H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="47">-0.313870 -0.304677 -0.287596 -0.288836 -0.494782 -0.652832 0.098404 0.161992 0.309759 0.293898 0.278673 0.096738 -0.136636 -0.181547 0.137813 -0.568395 -0.389674 -0.388165 0.430436 -0.231292 -0.230627 0.172727 -0.430637 -0.372052 0.443281 -0.365088 -0.390749 -0.807251 -0.495480 0.323690 0.377949 0.291655 0.293911 0.236142 0.368354 0.387004 0.236235 0.247917 0.265520 0.232286 0.230990 0.225536 0.226362 0.235726 0.236640 0.245985 0.244567</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">1.66320917e+00 2.34291965e-02 1.28721002e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.2275 0.0596 0.0327</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.2280</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-135.6569 -159.6140 -169.3102</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">14.8533 1.6729 2.7572</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">19.2034 -4.7536 -14.4498 14.8533 1.6729 2.7572</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">24.7594 0.4664 -29.2138 44.2261 -59.7408 2.3372 8.3184 6.5245 -29.2250 10.6865</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10711.8498 -5825.8951 -353.2248 369.6029 -74.8492 339.4200 -30.5098 -143.4753 -67.7730 -2552.2908 -2179.8408 -1064.4219 15.9990 -113.6052 8.1875</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">-1296.0724266</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">8.914E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.233E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">14.2772941,-3.5342023,-10.7430918,11.0430969,1.2437821,2.0499427</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C23H18N2O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">1.6632092 0.0234292 0.0128721</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="-0.97238855"
                        y3="-2.64110462"
                        z3="-0.34087336">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000125383 -0.000048383 -0.000003381</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000016067 0.000185435 -0.000068217</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000017256 -0.000045608 -0.000046356</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000019933 -0.000049092 -0.000055001</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000031955 0.000049915 -0.000034790</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000080342 0.000050420 -0.000050553</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000075051 0.000016932 0.000009904</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000038508 0.000126464 -0.000061725</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000063902 -0.000009160 0.000002458</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000025284 -0.000019298 0.000048928</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000034423 0.000018004 -0.000073963</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000022901 -0.000118389 0.000045678</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000059482 0.000004092 0.000001299</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000075778 -0.000170091 0.000206832</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000151012 0.000137458 -0.000019279</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000029492 -0.000119823 -0.000082044</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000033961 -0.000036942 -0.000004479</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000017539 0.000039635 -0.000001689</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000010489 -0.000006503 0.000027930</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000024327 -0.000039539 -0.000008307</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000021609 0.000035211 0.000007617</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000064578 0.000078335 0.000175002</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000010852 0.000030193 -0.000031647</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000099787 -0.000013124 -0.000025859</array>
                     </property>
                     <property dictRef="cc:force">
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               <formula convention="iupac:inchi"
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                  <atom elementType="H"
                        id="a37"
                        x3="-7.02707"
                        y3="-1.72209"
                        z3="0.09412"/>
                  <atom elementType="H"
                        id="a38"
                        x3="2.64897"
                        y3="-3.18744"
                        z3="-1.4273"/>
                  <atom elementType="H"
                        id="a39"
                        x3="2.9392"
                        y3="-0.0506"
                        z3="1.57099"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.06498"
                        y3="-3.71612"
                        z3="-1.09555"/>
                  <atom elementType="H"
                        id="a41"
                        x3="5.35373"
                        y3="-0.54087"
                        z3="1.8456"/>
                  <atom elementType="H"
                        id="a42"
                        x3="7.23423"
                        y3="-2.19344"
                        z3="1.57043"/>
                  <atom elementType="H"
                        id="a43"
                        x3="7.11213"
                        y3="-3.50991"
                        z3="0.36897"/>
                  <atom elementType="H"
                        id="a44"
                        x3="7.49675"
                        y3="-1.85333"
                        z3="-0.15761"/>
                  <atom elementType="H"
                        id="a45"
                        x3="4.35535"
                        y3="4.34881"
                        z3="-0.16936"/>
                  <atom elementType="H"
                        id="a46"
                        x3="3.01267"
                        y3="5.31406"
                        z3="-0.92174"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.15386"
                        y3="5.23367"
                        z3="0.8683"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a36" order="S"/>
                  <bond atomRefs2="a6 a35" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a42" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
               </bondArray>
               <formula concise="C 23 H 18 N 2 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">368.2570999999997</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/C23H18N2O4/c1-12-7-9-13(10-8-12)25-17-11-16(23(28)29-2)20(24)19-18(17)21(26)14-5-3-4-6-15(14)22(19)27/h3-11,25H,24H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,20,21,17,18,26,27,23,24,16,25,19,10,11,15,9,7,8,12,13,14,22,6,5,1,2,4,3/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.1,27.1,28.1/rA:47O1O1OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;;s10;s6s8;s1s7s10;s2s8s11;s12;s9s15;s10;s11;s5;s17;s18s20;s3s4s15;s19;s19;;s23s25;s24s25;s25;s3;s16;s5;s17;s18;s20;s6;s6;s21;s23;s24;s26;s27;s28;s28;s28;s29;s29;s29;/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-5710.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=000103040-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000103040</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">16 16 16 16 14 14 12 12 12 12 12 12 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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">0 0 0 0 2 2 0 0 0 0 0 0 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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">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 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">0.000219 0.000054 0.060374 0.011717</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">-1.743650e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2546.9995223970</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">326</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">768</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">326</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">101</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">101</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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="-0.972389"
                                 y3="-2.641105"
                                 z3="-0.340873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.907583"
                                 y3="2.013649"
                                 z3="0.249395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.522117"
                                 y3="3.425188"
                                 z3="-0.065606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.615345"
                                 y3="4.729342"
                                 z3="0.148099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.231842"
                                 y3="-1.353942"
                                 z3="-0.176393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.749421"
                                 y3="3.425678"
                                 z3="0.269249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.94979"
                                 y3="-0.232821"
                                 z3="-0.057807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.71284"
                                 y3="0.98673"
                                 z3="0.064113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.495115"
                                 y3="-0.182061"
                                 z3="-0.077492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.107896"
                                 y3="-1.575012"
                                 z3="-0.095768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.859426"
                                 y3="-0.374551"
                                 z3="0.048388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.042606"
                                 y3="2.267908"
                                 z3="0.136523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.632627"
                                 y3="-1.532041"
                                 z3="-0.170733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.182066"
                                 y3="0.944368"
                                 z3="0.123729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.412359"
                                 y3="2.28945"
                                 z3="0.043011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.131143"
                                 y3="1.095564"
                                 z3="-0.060544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.779704"
                                 y3="-2.823446"
                                 z3="-0.173468">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.27529"
                                 y3="-0.437265"
                                 z3="0.115079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.623376"
                                 y3="-1.551775"
                                 z3="0.01002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.183212"
                                 y3="-2.876187"
                                 z3="-0.103854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-5.933857"
                                 y3="-1.678284"
                                 z3="0.041027">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.142481"
                                 y3="3.582161"
                                 z3="0.04739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.244747"
                                 y3="-2.606047"
                                 z3="-0.714546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.405321"
                                 y3="-0.816263"
                                 z3="0.943296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.406975"
                                 y3="-2.150853"
                                 z3="0.381134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.6092"
                                 y3="-2.897704"
                                 z3="-0.525343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.77262"
                                 y3="-1.114059"
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                           <atom elementType="C"
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                                 x3="6.886372"
                                 y3="-2.444781"
                                 z3="0.552856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.312051"
                                 y3="4.678904"
                                 z3="-0.071516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.214542"
                                 y3="1.159501"
                                 z3="-0.172284">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.611939"
                                 y3="-2.187515"
                                 z3="-0.341495">
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                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.174826"
                                 y3="-3.727938"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.825611"
                                 y3="0.501938"
                                 z3="0.224184">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.699226"
                                 y3="-3.840607"
                                 z3="-0.161528">
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                           <atom elementType="H"
                                 id="a35"
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                                 y3="-0.050603"
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                                 y3="-0.540873"
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                                 y3="-2.193436"
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                                 y3="-1.853326"
                                 z3="-0.157609">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
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                                 y3="4.348806"
                                 z3="-0.16936">
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                           </atom>
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                                 id="a46"
                                 x3="3.012666"
                                 y3="5.314058"
                                 z3="-0.921737">
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                                 id="a47"
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                                 y3="5.23367"
                                 z3="0.868302">
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                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a36" order="S"/>
                           <bond atomRefs2="a6 a35" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a40" order="S"/>
                           <bond atomRefs2="a27 a41" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                           <bond atomRefs2="a28 a42" order="S"/>
                           <bond atomRefs2="a28 a43" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                           <bond atomRefs2="a29 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 18 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">368.2570999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H18N2O4/c1-12-7-9-13(10-8-12)25-17-11-16(23(28)29-2)20(24)19-18(17)21(26)14-5-3-4-6-15(14)22(19)27/h3-11,25H,24H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,20,21,17,18,26,27,23,24,16,25,19,10,11,15,9,7,8,12,13,14,22,6,5,1,2,4,3/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.1,27.1,28.1/rA:47O1O1OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;;s10;s6s8;s1s7s10;s2s8s11;s12;s9s15;s10;s11;s5;s17;s18s20;s3s4s15;s19;s19;;s23s25;s24s25;s25;s3;s16;s5;s17;s18;s20;s6;s6;s21;s23;s24;s26;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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10.493723 11.344344 9.511345 9.060366 10.974424 8.304649 7.122167 11.168922 12.715749 4.909845 12.548396 13.266611 8.531505 4.615986 4.117092 2.180618 3.432059 2.726527 1.104370 8.081369 6.283033 6.892766 10.684225 13.402868 13.152457 10.752805 11.502477 14.345250 5.567681 4.799897 3.759210 2.518521 0.000000 8.161998 12.327131 8.327826 10.494871 6.286768 11.253420 8.712982 9.909231 7.420165 10.411956 11.415269 9.996849 8.981875 11.219237 8.867119 7.560894 10.926921 12.765339 4.910406 12.320743 13.178023 9.275647 4.116753 4.618013 2.180539 2.727503 3.430276 1.104210 9.038325 6.788428 6.671283 10.310150 13.546259 12.826603 11.436999 12.022696 14.254431 4.821873 5.552027 2.525506 3.753343 1.786479 0.000000 8.507674 12.048983 7.253837 9.527787 6.284809 10.655599 8.601166 9.640106 7.198781 10.608479 11.453906 9.486396 9.135039 11.042797 8.209230 7.016148 11.318119 12.853195 4.885572 12.721265 13.433217 8.364406 4.353884 4.362028 2.178516 3.092556 3.095399 1.107764 7.758167 6.081042 6.895370 10.835748 13.534340 13.344778 10.695738 11.516461 14.526590 5.185846 5.197029 3.203630 3.213706 1.780647 1.780304 0.000000 8.790508 8.596762 2.055374 3.772691 6.502127 6.189727 7.010579 6.941250 5.953031 9.528747 9.478396 5.793236 8.392865 8.275789 4.453448 4.581584 10.845287 10.758091 6.152134 11.966157 11.926348 3.310170 7.064038 5.368285 6.607158 7.259688 5.626820 7.285637 1.098637 3.841187 7.534336 11.043147 10.890599 12.967689 5.606443 7.225730 12.902886 7.828734 4.938529 8.148897 5.381989 7.356342 8.345603 6.952338 0.000000 8.916428 7.755907 2.131063 2.689533 6.941837 5.259458 6.871339 6.482906 6.103944 9.252178 8.973687 5.181136 8.307336 7.652574 4.103729 4.698667 10.626155 10.141150 6.939696 11.615570 11.395615 2.726952 7.926213 6.419763 7.947017 8.374908 6.968336 8.796568 1.102691 4.296397 7.897707 10.974781 10.128414 12.660287 4.527313 6.249228 12.301850 8.524275 5.915966 9.262095 6.886144 8.966323 9.814986 8.488952 1.816748 0.000000 8.972187 7.785601 2.131172 2.686468 6.941339 5.260217 6.897837 6.509071 6.106849 9.300387 9.017240 5.190529 8.352539 7.687424 4.106748 4.698731 10.680671 10.187122 6.860053 11.671404 11.447538 2.728925 7.998427 6.055621 7.735957 8.377320 6.555444 8.543404 1.102745 4.308595 7.937189 11.031641 10.170305 12.719285 4.518385 6.260119 12.354482 8.742981 5.335109 9.359911 6.256189 8.503193 9.610797 8.374885 1.817496 1.797398 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C23H18N2O4</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-1.043477"
                                 y3="-2.739766"
                                 z3="-0.3024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.015208"
                                 y3="1.898077"
                                 z3="0.23588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="2.388516"
                                 y3="3.368267"
                                 z3="-0.27751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="0.473099"
                                 y3="4.65756"
                                 z3="-0.051299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.149572"
                                 y3="-1.425448"
                                 z3="-0.227678">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-1.873185"
                                 y3="3.3328"
                                 z3="0.163873">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.0409"
                                 y3="-0.324587"
                                 z3="-0.084739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-1.814334"
                                 y3="0.889708"
                                 z3="0.023433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="0.402417"
                                 y3="-0.259149"
                                 z3="-0.141888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.184099"
                                 y3="-1.689993"
                                 z3="-0.032702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-3.945253"
                                 y3="-0.494055"
                                 z3="0.097915">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.156925"
                                 y3="2.179374"
                                 z3="0.044649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.711706"
                                 y3="-1.633519"
                                 z3="-0.145644">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.281072"
                                 y3="0.83349"
                                 z3="0.120869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.294953"
                                 y3="2.213711"
                                 z3="-0.085744">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="1.024303"
                                 y3="1.025101"
                                 z3="-0.175146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-3.843579"
                                 y3="-2.947089"
                                 z3="-0.060045">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.358246"
                                 y3="-0.569862"
                                 z3="0.201634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.547417"
                                 y3="-1.603471"
                                 z3="-0.070861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.244259"
                                 y3="-3.012717"
                                 z3="0.046019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-6.004483"
                                 y3="-1.819307"
                                 z3="0.177407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.010418"
                                 y3="3.513691"
                                 z3="-0.13432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.162484"
                                 y3="-2.670392"
                                 z3="-0.782168">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.343879"
                                 y3="-0.83472"
                                 z3="0.822498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.345876"
                                 y3="-2.162885"
                                 z3="0.246511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="4.534379"
                                 y3="-2.94241"
                                 z3="-0.619367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.718202"
                                 y3="-1.113377"
                                 z3="0.965767">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.832266"
                                 y3="-2.436434"
                                 z3="0.38903">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.163954"
                                 y3="4.62962"
                                 z3="-0.336815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="2.103826"
                                 y3="1.097404"
                                 z3="-0.315607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="0.535166"
                                 y3="-2.269681"
                                 z3="-0.354798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.231582"
                                 y3="-3.847895"
                                 z3="-0.1642">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-5.916201"
                                 y3="0.3661"
                                 z3="0.299208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-5.750693"
                                 y3="-3.983733"
                                 z3="0.027171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.365179"
                                 y3="4.224491"
                                 z3="0.150888">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.902115"
                                 y3="3.218996"
                                 z3="0.233285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-7.095486"
                                 y3="-1.87318"
                                 z3="0.258962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="2.555835"
                                 y3="-3.277142"
                                 z3="-1.463945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.884849"
                                 y3="-0.057279"
                                 z3="1.440863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="4.985088"
                                 y3="-3.771139"
                                 z3="-1.178616">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.310774"
                                 y3="-0.514438"
                                 z3="1.668103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.202313"
                                 y3="-2.153937"
                                 z3="1.390476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="7.065347"
                                 y3="-3.503717"
                                 z3="0.228219">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="7.418239"
                                 y3="-1.858059"
                                 z3="-0.35209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="4.20815"
                                 y3="4.308009"
                                 z3="-0.451809">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.836555"
                                 y3="5.238295"
                                 z3="-1.196032">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.022817"
                                 y3="5.207967"
                                 z3="0.591432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a2 a14" order="S"/>
                           <bond atomRefs2="a3 a29" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a4 a22" order="S"/>
                           <bond atomRefs2="a5 a19" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a31" order="S"/>
                           <bond atomRefs2="a6 a12" order="S"/>
                           <bond atomRefs2="a6 a36" order="S"/>
                           <bond atomRefs2="a6 a35" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a13" order="S"/>
                           <bond atomRefs2="a10 a11" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a18" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a15 a22" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a32" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a33" order="S"/>
                           <bond atomRefs2="a19 a24" order="S"/>
                           <bond atomRefs2="a19 a23" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a34" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a28" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a26 a40" order="S"/>
                           <bond atomRefs2="a27 a41" order="S"/>
                           <bond atomRefs2="a28 a44" order="S"/>
                           <bond atomRefs2="a28 a42" order="S"/>
                           <bond atomRefs2="a28 a43" order="S"/>
                           <bond atomRefs2="a29 a47" order="S"/>
                           <bond atomRefs2="a29 a46" order="S"/>
                           <bond atomRefs2="a29 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 23 H 18 N 2 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">368.2570999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C23H18N2O4/c1-12-7-9-13(10-8-12)25-17-11-16(23(28)29-2)20(24)19-18(17)21(26)14-5-3-4-6-15(14)22(19)27/h3-11,25H,24H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,20,21,17,18,26,27,23,24,16,25,19,10,11,15,9,7,8,12,13,14,22,6,5,1,2,4,3/E:(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,26.1,27.1,28.1/rA:47O1O1OO1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s5s7;;s10;s6s8;s1s7s10;s2s8s11;s12;s9s15;s10;s11;s5;s17;s18s20;s3s4s15;s19;s19;;s23s25;s24s25;s25;s3;s16;s5;s17;s18;s20;s6;s6;s21;s23;s24;s26;s27;s28;s28;s28;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2118744 0.1093584 0.0732911</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= 22155 NPrTT= 115144 LenC2= 17673 LenP2D= 53968.</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= 326 RedAO= T EigKep= 1.08D-04 NBF= 326</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 326 1.00D-06 EigRej= -1.00D+00 NBFU= 326</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= 310 310 310 310 310 MxSgAt= 47 MxSgA2= 47.</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">-1295.62347657261</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.64394440557</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.020467832961</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.17735693093</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.466587474640</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.73307387830</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.555716947375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.86105439822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.127980519921</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1295.80608420118</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.054970197049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.05131157837</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.245227377193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.06642500068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015113422313</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.07113491981</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004709919126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.07228690069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001151980887</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.07237200926</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000085108569</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.07238035581</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008346542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.07242117180</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000040815994</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.07245155691</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000030385113</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.07243200462</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000019552292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.07245175791</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000019753291</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.07245362822</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001870304</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.07245371182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000083608</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.07245371532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000003491</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.07245371562</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000301</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.07245371564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1296.07245371570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000066</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">-1296.07245372</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.289806642849e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.116145737871e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.983267118909e+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">IVT=      341920 IEndB=      341920 NGot=   939524096 MDV=   939305419</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939305419 LenY=   939198702</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="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    47.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     48 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=11111111111111111111111111111111111111111111111</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= 939523296 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="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 660000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 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= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 0 Test12= 2.27D-14 1.00D-09 XBig12= 7.00D+03 7.80D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 141 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 1 Test12= 2.27D-14 1.00D-09 XBig12= 2.13D+03 4.96D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 2 Test12= 2.27D-14 1.00D-09 XBig12= 6.60D+00 1.85D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 3 Test12= 2.27D-14 1.00D-09 XBig12= 4.51D-03 4.55D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">118 vectors produced by pass 4 Test12= 2.27D-14 1.00D-09 XBig12= 8.99D-07 7.05D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">23 vectors produced by pass 5 Test12= 2.27D-14 1.00D-09 XBig12= 7.61D-11 7.65D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.27D-14 1.00D-09 XBig12= 1.60D-14 9.64D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.82D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 707 with 144 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 369.75 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">610.387 19.863 367.232 -4.025 18.942 131.635</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1563.882 111.198 868.254 -22.061 72.354 228.675</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">PT9106.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-30T07:32:31.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="101">-18.82267 -18.77801 -18.75578 -18.74828 -14.03011 -14.00823 -10.04735 -9.98823 -9.98398 -9.97934 -9.97276 -9.96263 -9.95603 -9.94823 -9.93588 -9.93349 -9.93034 -9.92573 -9.92504 -9.92046 -9.91915 -9.91879 -9.91438 -9.91328 -9.91325 -9.91192 -9.91144 -9.91088 -9.89743 -1.02474 -0.94582 -0.94541 -0.93812 -0.88011 -0.85651 -0.79793 -0.78885 -0.77339 -0.74361 -0.71463 -0.69679 -0.69250 -0.68474 -0.67562 -0.66866 -0.62924 -0.62551 -0.60081 -0.58654 -0.56619 -0.55342 -0.54845 -0.52610 -0.52450 -0.51507 -0.49841 -0.48751 -0.47526 -0.46572 -0.45199 -0.44129 -0.43864 -0.43518 -0.42601 -0.42051 -0.41666 -0.40574 -0.40265 -0.39918 -0.39117 -0.38555 -0.38511 -0.38343 -0.37967 -0.37788 -0.37737 -0.36809 -0.36089 -0.35715 -0.35053 -0.34937 -0.34392 -0.33189 -0.32236 -0.32157 -0.31775 -0.31243 -0.30973 -0.30647 -0.30458 -0.27431 -0.26033 -0.25005 -0.24958 -0.23860 -0.23482 -0.23361 -0.22165 -0.21141 -0.20550 -0.17094</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="225">-0.13615 -0.08724 -0.07778 -0.04627 -0.04418 -0.03508 -0.01478 0.01788 0.02649 0.02883 0.07832 0.08177 0.08587 0.09425 0.09883 0.10367 0.11091 0.11337 0.12652 0.12781 0.13086 0.13446 0.13944 0.14563 0.14727 0.15170 0.15310 0.15855 0.16180 0.16254 0.16684 0.16730 0.16998 0.18070 0.18431 0.18946 0.19531 0.19805 0.20255 0.20658 0.20836 0.21428 0.21702 0.22133 0.22907 0.24199 0.24400 0.24863 0.25033 0.25631 0.26061 0.26283 0.26799 0.27153 0.27593 0.28050 0.28229 0.28744 0.29273 0.29733 0.30007 0.30144 0.30324 0.31064 0.31953 0.32284 0.32906 0.33306 0.33958 0.34410 0.34782 0.35045 0.35083 0.35524 0.35734 0.35986 0.36582 0.36928 0.37208 0.37797 0.37948 0.38438 0.38660 0.39091 0.39312 0.39730 0.40126 0.40519 0.41091 0.41506 0.41655 0.42185 0.42379 0.43375 0.44407 0.44789 0.45608 0.46068 0.47184 0.47569 0.47869 0.48254 0.48803 0.49490 0.49656 0.50322 0.50608 0.51829 0.52570 0.54432 0.55291 0.55774 0.56353 0.56595 0.57812 0.59440 0.61250 0.61696 0.61768 0.62336 0.63375 0.64194 0.64275 0.65323 0.65496 0.66433 0.67558 0.68771 0.70136 0.70345 0.72584 0.73484 0.74585 0.75571 0.76026 0.77800 0.80902 0.81803 0.82952 0.83773 0.84448 0.85478 0.88219 0.88609 0.88683 0.90237 0.90983 0.91531 0.92461 0.93599 0.95275 0.95918 0.96084 0.97614 0.99349 1.00281 1.00562 1.02469 1.03340 1.03687 1.04519 1.04788 1.06052 1.06451 1.06780 1.07423 1.08106 1.09040 1.10138 1.12827 1.14038 1.15001 1.15517 1.17707 1.18997 1.20397 1.21639 1.22613 1.23883 1.24409 1.26303 1.26663 1.27199 1.29379 1.32424 1.34336 1.36792 1.44723 1.46052 1.47168 1.48800 1.55562 1.67297 1.67650 1.73485 1.75150 22.23412 22.31406 22.43586 22.49005 22.49567 22.52985 22.53402 22.56714 22.57094 22.59311 22.60425 22.60968 22.64587 22.65103 22.66634 22.69414 22.71701 22.72607 22.73155 22.75465 22.77672 22.78773 22.80433 31.50779 31.55640 41.49654 41.54057 41.54723 41.57827</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="47">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="47">O O O O N N C C C C C C 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 H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="47">-0.313866 -0.304658 -0.287590 -0.288839 -0.494768 -0.652804 0.098378 0.162004 0.309724 0.293896 0.278627 0.096717 -0.136617 -0.181597 0.137829 -0.568352 -0.389652 -0.388157 0.430420 -0.231278 -0.230627 0.172736 -0.430621 -0.372068 0.443306 -0.365111 -0.390722 -0.807253 -0.495500 0.323678 0.377955 0.291655 0.293912 0.236142 0.368348 0.386997 0.236238 0.247908 0.265520 0.232294 0.230970 0.225536 0.226361 0.235724 0.236649 0.245989 0.244570</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="29">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="29">O O O O N N C C C C C C 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="29">-0.313866 -0.304658 -0.287590 -0.288839 -0.116813 0.102541 0.098378 0.162004 0.309724 0.293896 0.278627 0.096717 -0.136617 -0.181597 0.137829 -0.244674 -0.097997 -0.094245 0.430420 0.004863 0.005611 0.172736 -0.182713 -0.106549 0.443306 -0.132817 -0.159752 -0.119633 0.231708</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">1.66267392e+00 4.13184866e-02 -2.93761747e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">6.10387014e+02 1.98625567e+01 3.67231630e+02 -4.02477523e+00 1.89418491e+01 1.31634644e+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">-3.9359 -0.0007 -0.0006 -0.0005 3.3769 4.7668 22.3572 27.6667 29.3526</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="135">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="135">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="135">22.2746 27.5583 29.3217 32.6124 57.7430 63.1817 80.7735 97.7885 114.2940 116.5125 129.3796 142.9745 151.8948 169.4690 189.4020 215.7940 231.0063 252.7403 268.1982 274.1554 315.5407 332.5355 359.3479 370.6958 380.4194 393.8702 409.4758 412.1681 428.3876 435.8940 437.3427 459.0181 485.5321 503.3003 511.2748 518.3586 530.9515 584.4120 599.0557 635.6118 653.4781 656.3585 662.7771 704.9102 710.9875 713.3090 729.9639 741.9973 763.4484 765.9017 783.6611 804.8147 806.5809 818.9191 832.2391 837.9311 859.6891 877.6124 878.7116 893.1811 910.5028 931.7513 936.3127 952.3452 960.1875 976.0684 989.3501 996.6746 998.0392 1008.0973 1012.9220 1029.0670 1045.7345 1067.4228 1088.7731 1114.6567 1128.7850 1134.2741 1148.8066 1168.2525 1180.4097 1193.9317 1221.6335 1227.0177 1249.9790 1260.1194 1275.5215 1304.3065 1315.7973 1331.3383 1353.8168 1365.5788 1380.3104 1383.7580 1398.2114 1403.8910 1407.9527 1419.0374 1428.2749 1447.4692 1452.2739 1453.2114 1463.4283 1470.4442 1473.1631 1473.7626 1507.9138 1512.7592 1533.5197 1546.4407 1568.7821 1583.7528 1593.6055 1606.8467 1609.2733 1622.6604 1638.3486 2973.3745 3007.2806 3009.0935 3054.1740 3084.8297 3110.1374 3122.2686 3124.4357 3134.2319 3148.1718 3151.6898 3152.7638 3158.0490 3165.8449 3173.1476 3191.7555 3217.9871 3472.9513</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="135">1.6990 1.8946 3.9872 4.4744 4.4091 4.9455 5.3142 1.5524 4.2293 2.6524 4.6572 4.3279 6.5028 6.3199 5.2133 5.6225 5.5306 7.3099 4.5725 5.6826 4.3523 4.1838 6.4469 4.4254 7.1530 5.3418 4.6327 3.5515 3.8064 8.0923 5.4865 11.1267 6.9139 3.4907 4.5359 4.7978 6.1600 5.7815 5.6153 6.6998 6.1872 6.3888 5.8747 6.1090 3.3891 3.6303 3.2359 5.5455 2.9140 2.6839 1.7880 5.1210 2.0746 1.7389 2.0560 1.5546 2.8929 1.9670 1.6807 5.0387 1.5145 1.8514 1.4436 4.7407 1.3638 1.3487 1.4176 1.3873 6.1298 2.8448 1.3590 2.3017 1.5443 3.2453 2.3909 1.2601 1.3355 2.5831 1.4689 1.1714 2.0315 1.1108 2.8898 2.5202 1.6257 3.6382 2.4005 1.7942 1.6320 3.4495 4.0697 4.8254 5.5669 5.8766 1.2240 4.4670 4.0251 3.0264 1.4828 4.1485 1.0517 3.4086 1.0622 1.6051 1.5804 1.0684 3.0019 6.7870 4.8664 2.5130 4.3914 5.7031 2.5680 2.5153 5.6288 5.4981 7.9573 1.0391 1.0296 1.0834 1.0943 1.0997 1.1047 1.0888 1.0879 1.0863 1.0964 1.0908 1.1050 1.0954 1.0943 1.0993 1.0909 1.0590 1.0963</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="135">0.0005 0.0008 0.0020 0.0028 0.0087 0.0116 0.0204 0.0087 0.0326 0.0212 0.0459 0.0521 0.0884 0.1069 0.1102 0.1543 0.1739 0.2751 0.1938 0.2516 0.2553 0.2726 0.4905 0.3583 0.6099 0.4883 0.4577 0.3555 0.4116 0.9059 0.6183 1.3813 0.9603 0.5210 0.6986 0.7595 1.0231 1.1634 1.1873 1.5948 1.5567 1.6216 1.5204 1.7885 1.0094 1.0883 1.0159 1.7989 1.0007 0.9276 0.6469 1.9543 0.7952 0.6871 0.8390 0.6431 1.2597 0.8926 0.7646 2.3684 0.7397 0.9470 0.7457 2.5333 0.7408 0.7571 0.8176 0.8120 3.5974 1.7034 0.8215 1.4361 0.9950 2.1786 1.6699 0.9224 1.0026 1.9581 1.1422 0.9419 1.6677 0.9329 2.5410 2.2356 1.4966 3.4038 2.3011 1.7983 1.6648 3.6024 4.3947 5.3017 6.2491 6.6298 1.4099 5.1872 4.7011 3.5905 1.7823 5.1211 1.3069 4.2411 1.3403 2.0447 2.0208 1.3673 4.0216 9.1510 6.7427 3.5408 6.3677 8.4282 3.8425 3.8263 8.5887 8.5294 12.5843 5.4126 5.4863 5.7796 6.0144 6.1657 6.2957 6.2537 6.2575 6.2872 6.4024 6.3840 6.4711 6.4365 6.4621 6.5218 6.5478 6.4609 7.7910</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="135">0.3861 0.4494 1.3960 0.6851 0.1731 0.1131 0.4210 0.0554 0.7157 0.8222 0.1848 7.5985 0.3193 3.4125 0.3743 0.8098 2.0034 2.8201 1.0558 0.8484 10.4897 6.5206 7.3988 2.3514 1.9300 4.3682 8.1423 6.2018 1.7067 17.1268 3.1941 5.6474 8.6837 8.4747 2.2874 17.2563 9.9686 10.3752 18.0136 0.6206 2.9722 10.0341 5.7891 1.5202 7.4840 16.9453 19.0143 3.7544 2.4712 10.7101 112.8735 9.4465 41.9335 35.8386 10.8565 14.4302 0.3777 28.4790 99.1607 18.3944 92.5881 1.1960 12.3202 24.7840 0.7264 4.8503 1.0801 5.9226 0.6572 8.6658 0.0973 61.5399 23.8924 255.3375 5.7638 0.0464 13.0597 5.3759 91.7334 1.0858 23.3650 1.9314 350.1494 12.4117 37.4335 512.2269 42.3162 9.8789 63.1984 269.4213 185.5943 26.3066 43.0781 16.6363 7.8969 61.2749 43.5667 4.6775 34.4681 18.0438 13.8183 26.8908 11.2594 6.3639 7.8964 14.2730 264.2179 113.7655 182.8694 502.8927 16.0285 78.5636 21.9244 94.0362 7.1543 21.4640 161.3681 58.8135 41.8453 21.5851 24.5617 17.3190 22.3618 15.0949 37.0583 4.2991 18.8701 18.3072 11.2795 3.4247 1.6325 38.3201 2.9862 43.2670 227.9258</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="47">8 8 8 8 7 7 6 6 6 6 6 6 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 1 1 1 1</array>
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                        x3="3.153862"
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                  <bond atomRefs2="a2 a14" order="S"/>
                  <bond atomRefs2="a3 a29" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a4 a22" order="S"/>
                  <bond atomRefs2="a5 a19" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a31" order="S"/>
                  <bond atomRefs2="a6 a12" order="S"/>
                  <bond atomRefs2="a6 a36" order="S"/>
                  <bond atomRefs2="a6 a35" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a13" order="S"/>
                  <bond atomRefs2="a10 a11" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a18" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a15 a22" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a32" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a33" order="S"/>
                  <bond atomRefs2="a19 a24" order="S"/>
                  <bond atomRefs2="a19 a23" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a34" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a28" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a26 a40" order="S"/>
                  <bond atomRefs2="a27 a41" order="S"/>
                  <bond atomRefs2="a28 a44" order="S"/>
                  <bond atomRefs2="a28 a42" order="S"/>
                  <bond atomRefs2="a28 a43" order="S"/>
                  <bond atomRefs2="a29 a47" order="S"/>
                  <bond atomRefs2="a29 a46" order="S"/>
                  <bond atomRefs2="a29 a45" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">368.2570999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C23H18N2O4/c1-12-7-9-13(10-8-12)25-17-11-16(23(28)29-2)20(24)19-18(17)21(26)14-5-3-4-6-15(14)22(19)27/h3-11,25H,24H2,1-2H3">
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               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
