<?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-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000270330</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.55568"
                        y3="-2.06389"
                        z3="0.32341"/>
                  <atom elementType="O"
                        id="a2"
                        x3="6.69242"
                        y3="-0.07606"
                        z3="-0.11414"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.36432"
                        y3="1.59818"
                        z3="-0.44303"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.67479"
                        y3="-0.05743"
                        z3="0.05215"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.72586"
                        y3="-0.16156"
                        z3="-0.00953"/>
                  <atom elementType="N"
                        id="a6"
                        x3="5.58213"
                        y3="0.42158"
                        z3="-0.20014"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.60767"
                        y3="1.39444"
                        z3="0.02644"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-2.99328"
                        y3="-0.66125"
                        z3="0.05499"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.50293"
                        y3="-0.86058"
                        z3="0.14566"/>
                  <atom elementType="C"
                        id="a10"
                        x3="2.01422"
                        y3="-0.76243"
                        z3="0.09974"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.00963"
                        y3="2.07482"
                        z3="-1.13374"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.06473"
                        y3="0.04909"
                        z3="0.62763"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.14618"
                        y3="2.09361"
                        z3="1.15421"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.20171"
                        y3="-1.92308"
                        z3="-0.5276"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.12648"
                        y3="0.07999"
                        z3="-0.09742"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.2092"
                        y3="-2.12911"
                        z3="0.39451"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.93882"
                        y3="3.46983"
                        z3="-1.16037"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.34409"
                        y3="-0.50896"
                        z3="0.60091"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.07776"
                        y3="3.48759"
                        z3="1.10635"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.48846"
                        y3="-2.46466"
                        z3="-0.53709"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.40899"
                        y3="-0.46839"
                        z3="0.0066"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.4710"
                        y3="4.17562"
                        z3="-0.0469"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.56177"
                        y3="-1.7621"
                        z3="0.01983"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.50089"
                        y3="-2.64107"
                        z3="0.49013"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.61817"
                        y3="-1.81953"
                        z3="0.29788"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.71649"
                        y3="0.84003"
                        z3="-0.23036"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.37905"
                        y3="1.52019"
                        z3="-1.99695"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.90702"
                        y3="1.0206"
                        z3="1.09301"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.85551"
                        y3="1.55601"
                        z3="2.0569"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.36761"
                        y3="-2.48897"
                        z3="-0.94787"/>
                  <atom elementType="H"
                        id="a31"
                        x3="3.01214"
                        y3="1.14323"
                        z3="-0.32823"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.34392"
                        y3="-2.79059"
                        z3="0.54693"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.2499"
                        y3="4.00891"
                        z3="-2.05601"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.17718"
                        y3="0.03805"
                        z3="1.04201"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.72037"
                        y3="4.04102"
                        z3="1.9756"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.65291"
                        y3="-3.44551"
                        z3="-0.98376"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.41563"
                        y3="5.26353"
                        z3="-0.07633"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.5613"
                        y3="-2.19105"
                        z3="0.00532"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.64468"
                        y3="-3.69973"
                        z3="0.7182"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.63356"
                        y3="-2.21879"
                        z3="0.37198"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
               </bondArray>
               <formula concise="C19H15N3O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">318.2215999999998</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/C19H15N3O3/c23-19(20-15-8-7-13-18(14-15)22(24)25)21(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,20H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,17,19,18,20,24,16,11,13,12,14,25,15,10,7,8,21,9,5,4,6,1,2,3/E:(1,2)(3,4,5,6)(9,10,11,12)(16,17)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1/rA:40O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s4;s1s4s5;s5;s7;s8;s7;s8;s10;s10;s11;s12;s13;s14;s6s15;s17s19;s18s20;s16;s21s24;s5;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;s24;s25;/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-10877.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=000270330.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000270330</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 16 16 14 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">15.9949146 15.9949146 15.9949146 14.0030740 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 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="40">0 0 0 2 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 2 3 4 4 4 5 5 5 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">9 6 6 7 8 9 9 10 26 21 11 13 12 14 15 16 17 27 18 28 19 29 20 30 21 31 24 32 22 33 23 34 22 35 23 36 25 37 38 25 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.2175 1.2197 1.221 1.4536 1.4502 1.4238 1.4222 1.4258 1.0257 1.487 1.4037 1.4049 1.4073 1.4054 1.4091 1.4116 1.3971 1.0905 1.396 1.0887 1.3965 1.0901 1.3961 1.0921 1.3987 1.094 1.3927 1.0998 1.3989 1.0907 1.3984 1.0899 1.3993 1.0907 1.3985 1.0902 1.3979 1.0897 1.0878 1.4001 1.0924 1.0936</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="66">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">7 7 8 9 9 10 2 2 3 4 4 11 4 4 12 1 1 4 5 5 15 7 7 17 8 8 18 7 7 19 8 8 20 10 10 21 10 10 24 11 11 22 12 12 23 13 13 22 14 14 23 6 6 15 17 17 19 18 18 20 16 16 25 21 21 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">8 9 9 10 26 26 3 21 21 11 13 13 12 14 14 4 5 5 15 16 16 17 27 27 18 28 28 19 29 29 20 30 30 21 31 31 24 32 32 22 33 33 23 34 34 22 35 35 23 36 36 15 25 25 19 37 37 20 38 38 25 39 39 24 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">117.2508 121.7745 120.8856 124.4184 119.7071 115.8668 124.7192 117.6561 117.6247 119.0447 119.8699 121.0854 118.8707 120.5232 120.5946 122.1038 122.6253 115.2596 116.7809 123.2864 119.9323 119.0262 120.3122 120.6596 119.2199 120.9352 119.8441 119.0363 120.4569 120.5038 119.1971 120.7649 120.0215 118.6174 121.8732 119.5094 119.8893 120.1709 119.9397 120.3704 119.6522 119.9774 120.5866 119.4804 119.9323 120.351 119.6855 119.9627 120.6489 119.394 119.9571 118.5817 119.3013 122.117 120.1276 119.9473 119.9248 119.7499 120.1303 120.1192 120.997 119.5135 119.4895 118.447 120.3935 121.1595</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="96">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="96">8 8 9 9 7 7 9 9 7 7 8 8 10 10 26 26 9 9 26 26 2 2 3 3 4 4 13 13 4 4 11 11 4 4 14 14 4 4 12 12 5 5 16 16 5 5 15 15 7 7 27 27 8 8 28 28 7 7 29 29 8 8 30 30 10 10 31 31 10 10 32 32 11 11 33 33 12 12 34 34 13 13 35 35 14 14 36 36 6 6 15 15 16 16 39 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="96">4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="96">7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 21 21 21 21 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="96">11 13 11 13 12 14 12 14 1 5 1 5 1 4 1 4 15 16 15 16 15 25 15 25 17 27 17 27 19 29 19 29 18 28 18 28 20 30 20 30 21 31 21 31 24 32 24 32 22 33 22 33 23 34 23 34 22 35 22 35 23 36 23 36 6 25 6 25 25 39 25 39 19 37 19 37 20 38 20 38 17 37 17 37 18 38 18 38 24 40 24 40 21 40 21 40</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="96">-68.9457 111.0003 114.4602 -65.5938 -28.7011 150.0762 147.9251 -33.2976 171.3068 -9.8824 -5.165 173.6459 -3.7346 177.4615 175.214 -3.5899 179.3785 -0.8607 0.3934 -179.8458 -179.5327 0.4953 0.5078 -179.4643 -179.691 0.8086 0.3637 -179.1367 179.4431 -1.1793 -0.612 178.7656 178.2202 -2.1027 -0.5562 179.121 -178.513 2.9619 0.2431 -178.282 179.7305 -0.2919 -0.0388 179.9388 -179.7309 0.3809 0.0227 -179.8655 0.1415 -179.9111 179.6402 -0.4124 0.3615 -179.9222 -179.3192 0.3971 0.3572 -179.9555 -179.0201 0.6672 0.2697 -179.6964 178.806 -1.1601 -179.9344 0.0368 0.0875 -179.9413 -0.0033 -179.9792 179.8852 -0.0908 -0.3915 179.8038 179.6612 -0.1435 0.1426 179.8461 -179.5724 0.1311 0.1378 179.9425 -179.5487 0.256 -0.4634 179.8331 179.5025 -0.201 179.9533 -0.0681 -0.0177 179.9609 0.0005 -179.9779 179.9765 -0.0019</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="96">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">214</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">240</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">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 16290 NPrTT= 84825 LenC2= 13493 LenP2D= 42304.</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= 280 RedAO= T EigKep= 5.28D-04 NBF= 280</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280</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 14 out of a maximum of 214</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="114">0.00152 0.00542 0.00848 0.01149 0.01341 0.01363 0.01401 0.01438 0.01647 0.01763 0.01803 0.01903 0.01973 0.02023 0.02034 0.02055 0.02062 0.02065 0.02082 0.02084 0.02092 0.02098 0.02102 0.02104 0.02107 0.02109 0.02112 0.02113 0.02117 0.02119 0.02121 0.02126 0.02128 0.02141 0.02146 0.05037 0.09601 0.15370 0.15658 0.15897 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16008 0.16009 0.16024 0.16095 0.19044 0.21841 0.22000 0.22006 0.22020 0.22026 0.22598 0.23231 0.23389 0.23529 0.24006 0.24662 0.24925 0.24999 0.25009 0.25031 0.25484 0.28733 0.31632 0.33171 0.34241 0.34379 0.34522 0.34537 0.34733 0.34743 0.34754 0.34783 0.34792 0.34833 0.34843 0.34882 0.34975 0.35092 0.36653 0.38216 0.40286 0.40919 0.41311 0.41397 0.41532 0.41719 0.41767 0.42499 0.43436 0.44123 0.44931 0.45106 0.45140 0.45327 0.45655 0.45842 0.45892 0.45995 0.46254 0.46465 0.48795 0.50693 0.55113 0.69771 0.95205 0.96427</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-1.06140163D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00135311 0.00000089</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000041 0.00000007</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="204">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 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 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</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="204">2.38868 2.43922 2.44321 2.74174 2.73732 2.68914 2.65584 2.67469 1.93393 2.80587 2.67921 2.68173 2.68017 2.68014 2.68125 2.69386 2.66764 2.06898 2.66663 2.06853 2.67030 2.07020 2.66585 2.06354 2.65927 2.06936 2.66666 2.06196 2.67492 2.06972 2.67102 2.07041 2.67313 2.06966 2.67270 2.07037 2.66716 2.06939 2.06962 2.66401 2.06894 2.06388 2.05755 2.12279 2.10225 2.22364 2.03707 2.02232 2.16154 2.06017 2.06148 2.08896 2.10103 2.09300 2.07723 2.11729 2.08835 2.14632 2.15508 1.98157 2.03988 2.16074 2.08257 2.09226 2.08155 2.10935 2.09629 2.09259 2.09429 2.09216 2.08551 2.10548 2.08974 2.09587 2.09738 2.07873 2.12952 2.07494 2.09014 2.07692 2.11612 2.09995 2.08777 2.09543 2.10187 2.08367 2.09761 2.09868 2.08769 2.09673 2.10842 2.08012 2.09463 2.06283 2.07866 2.14169 2.09012 2.09662 2.09643 2.08163 2.10083 2.10072 2.12474 2.07365 2.08479 2.04850 2.09412 2.14057 -1.07911 2.04129 2.09945 -1.06333 -0.59459 2.51998 2.51049 -0.65812 2.92439 -0.23919 -0.17930 2.94030 -0.08709 3.07662 3.07429 -0.04519 -3.13146 0.00848 -0.00951 3.13043 -3.13949 0.00340 0.00248 -3.13782 3.12782 -0.00646 0.00732 -3.12695 -3.14034 -0.00725 -0.01999 3.11310 3.11175 -0.03377 -0.00327 3.13439 -3.12008 0.04275 -0.00568 -3.12604 3.13938 -0.00200 -0.00064 3.14117 -3.13727 0.00829 0.00263 -3.13500 0.00760 3.14099 -3.14142 -0.00804 0.00795 3.14067 -3.12971 0.00301 0.01781 -3.13785 -3.11518 0.01234 0.01012 -3.13643 3.13045 -0.01610 -3.14149 -0.00125 -0.00011 3.14014 -0.00285 3.14088 3.13468 -0.00477 -0.00983 3.13548 3.14001 0.00213 -0.00359 3.13593 -3.13624 0.00328 -0.00293 3.13494 -3.13038 0.00749 -0.00548 3.13819 3.14111 0.00159 3.14131 -0.00134 0.00108 -3.14157 0.00100 -3.13950 3.14044 -0.00007</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="204">0.00001 -0.00007 -0.00008 0.00000 0.00004 -0.00002 -0.00003 -0.00004 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00007 -0.00001 0.00008 -0.00006 0.00002 0.00003 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00005 0.00000 0.00004 -0.00006 0.00001 0.00004 -0.00005 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="204">0.00000 -0.00009 -0.00011 -0.00001 0.00010 -0.00008 -0.00004 -0.00009 0.00003 0.00025 -0.00001 -0.00006 -0.00005 0.00000 0.00006 -0.00007 -0.00004 -0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00003 -0.00002 -0.00011 -0.00002 -0.00003 0.00004 -0.00003 -0.00001 -0.00004 -0.00002 -0.00005 -0.00001 -0.00004 -0.00001 -0.00008 -0.00001 -0.00001 0.00003 0.00000 -0.00002 -0.00025 0.00001 0.00023 -0.00017 0.00004 0.00014 0.00012 -0.00006 -0.00006 -0.00007 0.00006 0.00002 -0.00015 0.00013 0.00002 0.00009 -0.00013 0.00003 0.00012 -0.00012 0.00000 0.00001 -0.00006 0.00005 -0.00002 -0.00001 0.00003 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00017 0.00009 0.00008 0.00007 -0.00002 -0.00005 -0.00003 0.00003 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00014 -0.00012 0.00026 0.00002 0.00000 -0.00002 0.00003 -0.00002 0.00000 -0.00002 -0.00006 0.00008 -0.00015 0.00006 0.00009 -0.00110 -0.00112 -0.00111 -0.00113 -0.00113 -0.00138 -0.00112 -0.00137 0.00125 0.00083 0.00125 0.00083 0.00049 0.00091 -0.00006 0.00036 -0.00059 -0.00059 -0.00004 -0.00005 -0.00002 -0.00003 -0.00001 -0.00002 -0.00004 -0.00005 -0.00002 -0.00004 0.00010 0.00006 0.00008 0.00004 -0.00006 -0.00002 0.00019 0.00023 0.00010 0.00002 -0.00015 -0.00024 -0.00001 -0.00005 -0.00001 -0.00005 -0.00002 -0.00011 -0.00002 -0.00011 -0.00006 -0.00001 -0.00004 0.00001 -0.00008 -0.00004 -0.00012 -0.00008 -0.00006 -0.00003 -0.00003 0.00001 0.00002 -0.00002 0.00010 0.00007 0.00000 0.00002 0.00004 0.00005 0.00004 -0.00002 0.00013 0.00007 0.00008 0.00006 0.00002 0.00001 -0.00005 -0.00001 -0.00010 -0.00005 -0.00002 0.00000 -0.00005 -0.00004 0.00009 0.00004 0.00012 0.00007 0.00002 0.00002 0.00001 0.00000 -0.00003 -0.00003 0.00003 0.00003</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="204">2.38868 2.43912 2.44310 2.74173 2.73742 2.68907 2.65580 2.67460 1.93396 2.80612 2.67920 2.68168 2.68012 2.68014 2.68131 2.69379 2.66759 2.06898 2.66660 2.06853 2.67029 2.07020 2.66583 2.06352 2.65915 2.06934 2.66662 2.06200 2.67489 2.06971 2.67098 2.07039 2.67308 2.06965 2.67266 2.07036 2.66708 2.06939 2.06962 2.66404 2.06894 2.06385 2.05730 2.12281 2.10248 2.22347 2.03711 2.02246 2.16165 2.06012 2.06142 2.08889 2.10108 2.09302 2.07708 2.11742 2.08837 2.14641 2.15495 1.98160 2.04000 2.16061 2.08257 2.09227 2.08149 2.10940 2.09628 2.09258 2.09432 2.09214 2.08552 2.10549 2.08974 2.09586 2.09740 2.07856 2.12961 2.07501 2.09022 2.07690 2.11606 2.09992 2.08780 2.09543 2.10187 2.08368 2.09760 2.09868 2.08769 2.09672 2.10840 2.08014 2.09464 2.06270 2.07853 2.14195 2.09015 2.09662 2.09641 2.08166 2.10080 2.10072 2.12472 2.07359 2.08488 2.04835 2.09418 2.14066 -1.08021 2.04017 2.09834 -1.06447 -0.59572 2.51860 2.50937 -0.65950 2.92564 -0.23836 -0.17805 2.94113 -0.08661 3.07752 3.07423 -0.04483 -3.13204 0.00789 -0.00955 3.13038 -3.13950 0.00337 0.00247 -3.13784 3.12779 -0.00651 0.00731 -3.12699 -3.14024 -0.00719 -0.01991 3.11314 3.11170 -0.03379 -0.00308 3.13462 -3.11998 0.04276 -0.00584 -3.12628 3.13937 -0.00206 -0.00065 3.14112 -3.13729 0.00818 0.00261 -3.13511 0.00755 3.14098 -3.14146 -0.00803 0.00786 3.14062 -3.12983 0.00293 0.01775 -3.13788 -3.11521 0.01235 0.01013 -3.13645 3.13055 -0.01603 -3.14149 -0.00123 -0.00007 3.14019 -0.00281 3.14086 3.13482 -0.00470 -0.00976 3.13554 3.14003 0.00215 -0.00364 3.13592 -3.13633 0.00323 -0.00295 3.13494 -3.13043 0.00745 -0.00539 3.13823 3.14123 0.00167 3.14133 -0.00132 0.00108 -3.14157 0.00097 -3.13954 3.14047 -0.00003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000077 0.000017 0.005498 0.001353</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">-1.753768e-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="42">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="42">1 2 3 4 4 4 5 5 5 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 22 23 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">9 6 6 7 8 9 9 10 26 21 11 13 12 14 15 16 17 27 18 28 19 29 20 30 21 31 24 32 22 33 23 34 22 35 23 36 25 37 38 25 39 40</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.264 1.2908 1.2929 1.4509 1.4485 1.423 1.4054 1.4154 1.0234 1.4848 1.4178 1.4191 1.4183 1.4183 1.4189 1.4255 1.4117 1.0949 1.4111 1.0946 1.4131 1.0955 1.4107 1.092 1.4072 1.0951 1.4111 1.0911 1.4155 1.0952 1.4134 1.0956 1.4146 1.0952 1.4143 1.0956 1.4114 1.0951 1.0952 1.4097 1.0948 1.0922</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="66">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="66">7 7 8 9 9 10 2 2 3 4 4 11 4 4 12 1 1 4 5 5 15 7 7 17 8 8 18 7 7 19 8 8 20 10 10 21 10 10 24 11 11 22 12 12 23 13 13 22 14 14 23 6 6 15 17 17 19 18 18 20 16 16 25 21 21 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">8 9 9 10 26 26 3 21 21 11 13 13 12 14 14 4 5 5 15 16 16 17 27 27 18 28 28 19 29 29 20 30 30 21 31 31 24 32 32 22 33 33 23 34 34 22 35 35 23 36 36 15 25 25 19 37 37 20 38 38 25 39 39 24 40 40</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">117.8889 121.627 120.4499 127.4054 116.7156 115.8701 123.847 118.0392 118.1139 119.6886 120.3799 119.9203 119.0166 121.3118 119.6537 122.9748 123.4767 113.5357 116.8763 123.8012 119.3224 119.8775 119.2641 120.8571 120.1088 119.8968 119.9941 119.8722 119.4909 120.6351 119.7335 120.0843 120.171 119.1023 122.0125 118.8852 119.7565 118.9985 121.2446 120.3183 119.6205 120.0595 120.4284 119.3854 120.1842 120.2455 119.6157 120.1339 120.8037 119.182 120.0137 118.1917 119.0983 122.7099 119.7553 120.1277 120.1166 119.2689 120.3687 120.3624 121.7385 118.8115 119.4499 117.3702 119.984 122.6457</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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 =   -0.0001|-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</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="95">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="95">8 8 9 9 7 7 9 9 7 7 8 8 10 10 26 26 9 9 26 26 2 2 3 3 4 4 13 13 4 4 11 11 4 4 14 14 4 4 12 12 5 5 16 16 5 5 15 15 7 7 27 27 8 8 28 28 7 7 29 29 8 8 30 30 10 10 31 31 10 10 32 32 11 11 33 33 12 12 34 34 13 13 35 35 14 14 36 36 6 6 15 15 16 16 39</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="95">4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="95">7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 21 21 21 21 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 24 24 24 24 22 22 22 22 23 23 23 23 22 22 22 22 23 23 23 23 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="95">11 13 11 13 12 14 12 14 1 5 1 5 1 4 1 4 15 16 15 16 15 25 15 25 17 27 17 27 19 29 19 29 18 28 18 28 20 30 20 30 21 31 21 31 24 32 24 32 22 33 22 33 23 34 23 34 22 35 22 35 23 36 23 36 6 25 6 25 25 39 25 39 19 37 19 37 20 38 20 38 17 37 17 37 18 38 18 38 24 40 24 40 21 40 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="95">-61.8283 116.9573 120.2899 -60.9245 -34.0673 144.3843 143.8406 -37.7078 167.555 -13.7048 -10.2733 168.4669 -4.99 176.2771 176.144 -2.589 -179.4192 0.486 -0.5449 179.3602 -179.8793 0.1949 0.1421 -179.7837 179.2109 -0.3699 0.4197 -179.1612 -179.9282 -0.4153 -1.1454 178.3675 178.2904 -1.9349 -0.1874 179.5873 -178.7675 2.4493 -0.3256 -179.1088 179.8731 -0.1148 -0.0365 179.9756 -179.7523 0.4749 0.1506 -179.6221 0.4357 179.9653 -179.9903 -0.4606 0.4554 179.9469 -179.3191 0.1725 1.0204 -179.7857 -178.4869 0.707 0.5797 -179.7044 179.3618 -0.9223 -179.9943 -0.0714 -0.0061 179.9168 -0.1634 179.9592 179.6041 -0.2732 -0.5633 179.6498 179.9092 0.1223 -0.2056 179.6754 -179.6931 0.1879 -0.168 179.6189 -179.3578 0.4292 -0.3141 179.8048 179.9724 0.0913 179.9839 -0.0766 0.0617 -179.9989 0.0574 -179.8804 179.9339</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="95">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.555678"
                                 y3="-2.063889"
                                 z3="0.323407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.692416"
                                 y3="-0.076061"
                                 z3="-0.114135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.364317"
                                 y3="1.598184"
                                 z3="-0.443031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.674791"
                                 y3="-0.057425"
                                 z3="0.052152">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.725858"
                                 y3="-0.161558"
                                 z3="-0.00953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="5.582126"
                                 y3="0.421577"
                                 z3="-0.200135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.607672"
                                 y3="1.394442"
                                 z3="0.026439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.993276"
                                 y3="-0.661252"
                                 z3="0.054986">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.502925"
                                 y3="-0.860576"
                                 z3="0.145658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.014216"
                                 y3="-0.762428"
                                 z3="0.099735">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.009633"
                                 y3="2.074819"
                                 z3="-1.133743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.064728"
                                 y3="0.049089"
                                 z3="0.627633">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.146177"
                                 y3="2.093612"
                                 z3="1.154208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.201712"
                                 y3="-1.923075"
                                 z3="-0.527603">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.126483"
                                 y3="0.079991"
                                 z3="-0.097422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.209198"
                                 y3="-2.129112"
                                 z3="0.394506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.938815"
                                 y3="3.46983"
                                 z3="-1.160367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.344094"
                                 y3="-0.50896"
                                 z3="0.600906">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.077761"
                                 y3="3.487592"
                                 z3="1.106347">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.488457"
                                 y3="-2.464657"
                                 z3="-0.537094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.408991"
                                 y3="-0.468394"
                                 z3="0.006598">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.4710"
                                 y3="4.175616"
                                 z3="-0.046899">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.561771"
                                 y3="-1.762097"
                                 z3="0.019829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.500891"
                                 y3="-2.641073"
                                 z3="0.490129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.618173"
                                 y3="-1.819533"
                                 z3="0.297876">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.716494"
                                 y3="0.840031"
                                 z3="-0.230357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.379054"
                                 y3="1.520192"
                                 z3="-1.996947">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.907023"
                                 y3="1.020597"
                                 z3="1.093013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.855514"
                                 y3="1.556009"
                                 z3="2.056902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.367611"
                                 y3="-2.488969"
                                 z3="-0.947867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="3.012144"
                                 y3="1.143234"
                                 z3="-0.32823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.343918"
                                 y3="-2.790591"
                                 z3="0.54693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.249897"
                                 y3="4.008914"
                                 z3="-2.056013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.177177"
                                 y3="0.038051"
                                 z3="1.042012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.720367"
                                 y3="4.04102"
                                 z3="1.975604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.652913"
                                 y3="-3.445514"
                                 z3="-0.983764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.415627"
                                 y3="5.263531"
                                 z3="-0.076332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.561296"
                                 y3="-2.191047"
                                 z3="0.005316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.64468"
                                 y3="-3.699726"
                                 z3="0.718198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.633565"
                                 y3="-2.218794"
                                 z3="0.371982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                        </bondArray>
                        <formula concise="C19H15N3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">318.2215999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H15N3O3/c23-19(20-15-8-7-13-18(14-15)22(24)25)21(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,20H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,17,19,18,20,24,16,11,13,12,14,25,15,10,7,8,21,9,5,4,6,1,2,3/E:(1,2)(3,4,5,6)(9,10,11,12)(16,17)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1/rA:40O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s4;s1s4s5;s5;s7;s8;s7;s8;s10;s10;s11;s12;s13;s14;s6s15;s17s19;s18s20;s16;s21s24;s5;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3810689 0.1150078 0.0918803</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:alphavirt" size="193">-0.11956 -0.06886 -0.06583 -0.05905 -0.04307 -0.03713 -0.02913 0.00974 0.04602 0.06547 0.07019 0.07291 0.08769 0.09406 0.10147 0.11259 0.11566 0.12299 0.12576 0.12830 0.13119 0.13317 0.13647 0.13972 0.14263 0.14464 0.15058 0.16226 0.16908 0.17920 0.18462 0.19195 0.19532 0.20143 0.21401 0.22071 0.22665 0.23198 0.24574 0.25139 0.25189 0.25529 0.26176 0.26320 0.26768 0.26935 0.27640 0.28411 0.28593 0.29764 0.30067 0.30534 0.30890 0.31449 0.31642 0.32008 0.32235 0.33123 0.33489 0.33742 0.34154 0.34711 0.35049 0.35371 0.35965 0.36473 0.36582 0.37044 0.37264 0.37987 0.38786 0.38892 0.39268 0.39887 0.40377 0.40624 0.40882 0.41691 0.41941 0.42452 0.43172 0.44081 0.44721 0.45024 0.45979 0.46424 0.47027 0.47451 0.49155 0.49567 0.50471 0.51800 0.52902 0.53645 0.53897 0.55798 0.56419 0.58073 0.58512 0.59695 0.60164 0.61017 0.61381 0.61718 0.61864 0.63019 0.63530 0.64207 0.65090 0.65933 0.66931 0.67527 0.67918 0.68728 0.69430 0.70036 0.70549 0.73023 0.74338 0.76214 0.77654 0.79017 0.81425 0.82181 0.84679 0.85154 0.87566 0.88201 0.89572 0.89981 0.90950 0.91551 0.92797 0.93372 0.94706 0.96643 0.97034 0.99546 1.00480 1.01518 1.02510 1.03267 1.05322 1.07219 1.07759 1.08479 1.10143 1.12638 1.14655 1.15294 1.19081 1.19697 1.19785 1.24438 1.27570 1.29544 1.33781 1.34543 1.34715 1.36113 1.41838 1.47337 1.48712 1.50776 1.55581 1.57564 1.72595 1.80931 22.24677 22.29513 22.33774 22.41703 22.51838 22.53743 22.54361 22.55209 22.55542 22.55889 22.61839 22.63520 22.63973 22.65621 22.68176 22.68945 22.76305 22.77138 22.78763 31.33791 31.50356 31.56681 41.47080 41.55350 41.59652</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="280">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="280">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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</array>
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                             dataType="xsd:double"
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                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  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">26  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                     </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="280">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</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="280">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   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  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="280">1.13240 0.85927 0.96636 0.84273 1.30775 1.05603 1.06579 0.42604 0.20240 0.38844 1.13260 0.85893 0.98234 0.90609 1.00429 1.28984 1.05568 0.21208 0.38532 0.35526 1.13259 0.85894 0.98139 0.90541 1.36393 0.94391 1.04390 0.42655 0.18325 0.34979 1.15912 0.83103 0.80555 0.78729 0.94603 0.94384 1.20798 0.14855 0.08498 0.46203 1.15910 0.83116 0.81506 0.77148 0.94845 0.99760 1.17780 0.13990 0.20995 0.47195 1.15950 0.83051 0.90130 0.56462 1.00903 0.99062 0.98092 0.13722 0.11111 0.28631 1.17436 0.81396 0.75810 0.38836 0.84278 0.80842 0.93052 0.22452 -0.11627 -0.11232 1.17439 0.81403 0.76518 0.31345 0.81344 0.91605 0.84408 -0.08843 -0.08603 0.11293 1.17441 0.81430 0.78852 0.14823 0.85153 0.86895 0.79872 0.12937 0.04861 0.14871 1.17439 0.81406 0.76699 0.29930 0.83495 0.93333 0.80919 -0.11813 -0.22572 0.18069 1.17437 0.81400 0.75516 0.52799 0.78382 0.93275 0.90976 0.21207 0.06341 0.17944 1.17432 0.81404 0.75273 0.51984 0.91543 0.91871 0.80829 0.03609 0.20098 0.22913 1.17436 0.81401 0.75306 0.52584 0.79009 0.93175 0.91070 0.23739 0.06275 0.18149 1.17434 0.81404 0.75411 0.52639 0.94739 0.89320 0.79485 0.10414 0.11157 0.22034 1.17427 0.81402 0.74370 0.59717 0.90978 0.94584 0.79739 0.19439 0.20649 0.23499 1.17434 0.81404 0.75446 0.55920 0.96816 0.90745 0.75659 0.06808 0.11115 0.21666 1.17439 0.81411 0.75694 0.51736 0.77519 0.92436 0.92055 0.21677 0.00251 0.10075 1.17438 0.81411 0.75538 0.51697 0.92744 0.89571 0.79909 0.08818 0.04738 0.20784 1.17439 0.81412 0.75669 0.51668 0.77589 0.92468 0.91979 0.22102 0.00388 0.09949 1.17439 0.81410 0.75583 0.52307 0.91547 0.90975 0.79596 -0.03270 0.16903 0.20812 1.17437 0.81392 0.76986 0.34140 0.84381 0.89501 0.84839 -0.13463 -0.15546 0.20785 1.17439 0.81414 0.75621 0.53191 0.77287 0.95001 0.89606 0.20231 0.14044 0.00208 1.17437 0.81415 0.75465 0.52041 0.93585 0.88927 0.79989 0.12936 0.04976 0.18457 1.17438 0.81407 0.75496 0.53960 0.92114 0.94239 0.75825 -0.08908 0.13166 0.23598 1.17434 0.81408 0.75232 0.55264 0.96570 0.90041 0.76829 0.16815 0.09132 0.21494 0.48900 0.17053 0.51408 0.21550 0.51728 0.22172 0.51450 0.20917 0.51094 0.21095 0.50705 0.21158 0.49927 0.18165 0.51690 0.24374 0.51872 0.25120 0.51681 0.24235 0.51839 0.24961 0.51719 0.24216 0.51921 0.24751 0.51548 0.24477 0.50756 0.20981</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-5.1610 1.7812 -0.0139</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.4598</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-171.5575 -129.9876 -140.7254</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-15.0584 5.5090 3.1333</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-24.1340 17.4359 6.6981 -15.0584 5.5090 3.1333</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-322.1956 16.1755 -22.6785 -15.4837 -90.2919 15.7428 1.7630 16.0238 -10.8224 -5.8641</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12324.6953 -2963.9160 -443.7648 -84.0899 47.5439 -7.3574 48.4328 7.7271 44.5283 -2283.0561 -1903.6244 -602.7308 49.5676 106.9834 22.3361</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="-0.625792"
                                 y3="-2.181942"
                                 z3="0.496047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.699998"
                                 y3="0.083461"
                                 z3="-0.204083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.195687"
                                 y3="1.738776"
                                 z3="-0.644137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.683709"
                                 y3="-0.107832"
                                 z3="0.096395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.673946"
                                 y3="-0.283511"
                                 z3="0.006736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="5.491928"
                                 y3="0.526214"
                                 z3="-0.307248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.561994"
                                 y3="1.337315"
                                 z3="0.054623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.014577"
                                 y3="-0.677446"
                                 z3="0.045787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.543715"
                                 y3="-0.949189"
                                 z3="0.228889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.979756"
                                 y3="-0.814759"
                                 z3="0.133019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.025073"
                                 y3="2.048473"
                                 z3="-1.081116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.084954"
                                 y3="0.01914"
                                 z3="0.66271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.006456"
                                 y3="2.042818"
                                 z3="1.153496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.269485"
                                 y3="-1.895836"
                                 z3="-0.633939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.059273"
                                 y3="0.065938"
                                 z3="-0.135618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.254904"
                                 y3="-2.161535"
                                 z3="0.510667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.923855"
                                 y3="3.455984"
                                 z3="-1.118892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.396788"
                                 y3="-0.496555"
                                 z3="0.59632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.894382"
                                 y3="3.450484"
                                 z3="1.101984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.583268"
                                 y3="-2.407225"
                                 z3="-0.684469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.377684"
                                 y3="-0.412674"
                                 z3="-0.02161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.353607"
                                 y3="4.160807"
                                 z3="-0.03183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.654525"
                                 y3="-1.713291"
                                 z3="-0.075208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.591994"
                                 y3="-2.600272"
                                 z3="0.615565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.677508"
                                 y3="-1.740154"
                                 z3="0.352498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.6170"
                                 y3="0.702386"
                                 z3="-0.261764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.464412"
                                 y3="1.49443"
                                 z3="-1.917019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.891654"
                                 y3="0.956363"
                                 z3="1.194164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.67553"
                                 y3="1.488486"
                                 z3="2.038554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.448389"
                                 y3="-2.445392"
                                 z3="-1.098923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.898558"
                                 y3="1.10857"
                                 z3="-0.429292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.42065"
                                 y3="-2.835989"
                                 z3="0.70998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.282391"
                                 y3="4.001079"
                                 z3="-1.998605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.214628"
                                 y3="0.050841"
                                 z3="1.077839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.461749"
                                 y3="3.990418"
                                 z3="1.950985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.769135"
                                 y3="-3.351633"
                                 z3="-1.207793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.27141"
                                 y3="5.25223"
                                 z3="-0.066878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.672206"
                                 y3="-2.115327"
                                 z3="-0.121586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.78558"
                                 y3="-3.637583"
                                 z3="0.907412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.717719"
                                 y3="-2.06447"
                                 z3="0.427239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                        </bondArray>
                        <formula concise="C19H15N3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">318.2215999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H15N3O3/c23-19(20-15-8-7-13-18(14-15)22(24)25)21(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,20H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,17,19,18,20,24,16,11,13,12,14,25,15,10,7,8,21,9,5,4,6,1,2,3/E:(1,2)(3,4,5,6)(9,10,11,12)(16,17)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1/rA:40O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s4;s1s4s5;s5;s7;s8;s7;s8;s10;s10;s11;s12;s13;s14;s6s15;s17s19;s18s20;s16;s21s24;s5;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 7.699963 0.000000 7.110673 2.279620 0.000000 2.362381 8.391271 7.161315 0.000000 2.352187 6.040895 4.995941 2.365890 0.000000 6.738389 1.290777 1.292889 7.214895 4.895630 0.000000 3.668311 8.360598 6.805564 1.450865 2.762028 7.109617 0.000000 2.858765 9.747532 8.586185 1.448527 3.709705 8.598492 2.483815 0.000000 1.264037 7.329748 6.397505 1.423033 1.405410 6.236445 2.509056 2.492495 0.000000 2.964769 4.816755 4.179322 3.731228 1.415384 3.785155 4.145065 4.996981 2.528867 0.000000 4.726716 8.986508 7.240597 2.480466 3.729111 7.708531 1.417777 3.111216 3.591172 5.070589 0.000000 4.103454 10.819919 9.528657 2.470387 4.813421 9.639222 2.910787 1.418285 3.696787 6.144645 3.376719 0.000000 4.292522 8.066693 6.464558 2.490267 3.090407 6.831022 1.419112 3.558006 3.165618 4.257298 2.455831 3.716624 0.000000 2.889262 10.173150 9.212472 2.499006 4.308213 9.095900 3.720606 1.418266 3.011716 5.414007 4.160060 2.452228 4.881518 0.000000 4.362530 3.641411 2.760660 4.751832 2.414988 2.481758 4.796739 6.121861 3.760967 1.418856 5.538500 7.188845 4.701066 6.644551 0.000000 2.880805 5.030878 5.019383 4.461165 2.506063 4.286176 5.197946 5.494185 3.062915 1.425528 6.210970 6.706136 5.359691 5.647972 2.454859 0.000000 6.006597 9.304926 7.339079 3.772980 4.690355 8.014747 2.448845 4.430734 4.809039 5.919858 1.411652 4.433549 2.828853 5.539664 6.106620 7.188465 0.000000 5.060927 12.137104 10.896603 3.766694 6.103016 10.973906 4.285109 2.451680 4.887965 7.397925 4.545263 1.411119 5.102340 2.827886 8.506297 7.831212 5.534056 0.000000 5.671290 8.409356 6.562608 3.780987 4.195467 7.163955 2.451153 4.759263 4.499154 5.233724 2.830198 4.706042 1.413060 6.102268 5.349598 6.462385 2.447883 6.008866 0.000000 4.135938 11.564877 10.621625 3.782115 5.711937 10.500330 4.867846 2.446671 4.390681 6.802758 5.153148 2.819654 5.997881 1.410708 8.051472 6.946172 6.452784 2.439855 7.149269 0.000000 5.332265 2.381719 2.384409 6.070201 3.706098 1.484802 6.192581 7.397308 4.956891 2.436318 6.940828 8.501235 6.033182 7.813700 1.407223 2.801434 7.475289 9.794344 6.631828 9.204144 0.000000 6.406156 9.028565 7.009594 4.283303 4.885122 7.755481 2.832491 5.116008 5.180344 5.991222 2.452310 5.009596 2.451814 6.380913 6.020983 7.299841 1.415508 6.199428 1.414560 7.348176 7.332430 0.000000 5.082728 12.485158 11.400331 4.286529 6.488492 11.371572 5.106061 2.838475 5.176554 7.689796 5.323123 2.451406 6.101034 2.456404 8.893795 7.943755 6.459766 1.413444 7.121047 1.414332 10.116309 7.280440 0.000000 4.240165 4.187354 4.794374 5.857886 3.775322 3.773095 6.510210 6.904251 4.469863 2.453613 7.486053 8.111662 6.556935 7.009806 2.820770 1.411135 8.373241 9.231695 7.548233 8.280233 2.410163 8.401802 9.314613 0.000000 5.323605 2.779536 3.655783 6.572302 4.274327 2.496992 6.963544 7.771203 5.282242 2.860489 7.831573 8.942711 6.874586 8.009494 2.473644 2.464060 8.528942 10.153690 7.651825 9.342497 1.411402 8.446503 10.340917 1.409733 0.000000 3.230813 6.114676 4.710063 2.465358 1.023390 4.878322 2.291561 3.897034 2.077426 2.077182 3.076335 4.840439 2.536796 4.689780 2.526989 3.388425 3.843556 6.191883 3.419961 6.073808 3.929857 3.987085 6.723268 4.530766 4.778184 0.000000 4.766458 9.429283 7.768980 2.688973 4.087933 8.175093 2.174032 2.978647 3.776940 5.411620 1.094859 3.384914 3.443026 3.713265 5.977045 6.444508 2.185613 4.345080 3.924987 4.607780 7.351455 3.449260 4.884523 7.736964 8.162124 3.586405 0.000000 4.582814 10.719148 9.304369 2.685634 4.877702 9.512669 2.621257 2.181139 3.971345 6.223853 3.139065 1.094622 3.083245 3.444430 7.132781 6.925939 3.933264 2.175734 3.900355 3.914245 8.469612 4.267693 3.441812 8.305986 9.022757 4.744701 3.464967 0.000000 3.981689 7.835938 6.459928 2.708623 3.014854 6.668305 2.178223 3.759458 3.038836 3.998318 3.444880 3.959305 1.095502 5.032341 4.549662 4.923874 3.924134 5.320780 2.185062 6.153197 5.778725 3.447837 6.285679 6.079029 6.474714 2.753189 4.341278 3.367433 0.000000 2.436226 9.533563 8.726167 2.734539 3.955400 8.515035 4.052806 2.180954 2.762153 4.876998 4.513793 3.443197 5.224614 1.091979 6.129362 4.979189 5.924675 3.919804 6.482305 2.175071 7.203320 6.780789 3.444310 6.280898 7.306326 4.472801 4.023895 4.348930 5.334996 0.000000 4.909660 3.943668 2.391678 4.770026 2.660246 2.660752 4.492552 6.195217 4.064089 2.204447 5.054744 7.151836 4.315921 6.863897 1.095059 3.462860 5.407548 8.511232 4.713360 8.270649 2.160602 5.249289 9.013518 3.915110 3.448346 2.323479 5.578858 6.983248 4.359897 6.455145 0.000000 2.159044 6.101656 6.083832 4.178083 2.750866 5.377217 5.171279 4.977118 2.765898 2.175052 6.240112 6.202070 5.467203 4.968639 3.438212 1.091143 7.356590 7.208560 6.710647 6.178621 3.892522 7.563197 7.206600 2.186140 3.454818 3.756359 6.383366 6.544994 4.985997 4.288842 4.363679 0.000000 6.870034 9.962497 7.929329 4.650870 5.578443 8.681902 3.439529 5.157930 5.699990 6.775103 2.172710 5.117389 3.924097 6.132722 6.891258 8.053652 1.095249 6.054900 3.441420 6.934504 8.230816 2.180907 6.908312 9.215211 9.323607 4.722760 2.514574 4.696147 5.019341 6.511065 6.137718 8.233739 0.000000 6.046395 12.978134 11.662316 4.638711 6.979363 11.797792 4.934469 3.440328 5.820656 8.293966 5.118984 2.169988 5.576625 3.923468 9.352965 8.772073 5.901810 1.095612 6.313729 3.436445 10.659302 6.461633 2.180686 10.169165 11.062207 6.992152 5.011711 2.495939 5.802707 5.015379 9.297332 8.171082 6.366426 0.000000 6.343641 8.437965 6.618998 4.661367 4.830773 7.248903 3.441755 5.651165 5.231830 5.688204 3.925401 5.527957 2.173899 7.015212 5.670366 6.877590 3.442022 6.806074 1.095218 8.053717 6.833627 2.180825 7.975128 7.851965 7.861716 4.107446 5.020166 4.641391 2.512575 7.393803 5.026174 7.189113 4.349036 7.026967 0.000000 4.630178 12.014505 11.203913 4.662940 6.365186 11.006276 5.819423 3.435290 5.068528 7.333556 6.058636 3.915226 6.988100 2.167396 8.608910 7.328477 7.378833 3.435148 8.161959 1.095592 9.680332 8.335795 2.179640 8.590556 9.709297 6.807385 5.412862 5.009811 7.122017 2.493790 8.904661 6.500553 7.802029 4.346308 9.079491 0.000000 7.483357 9.501492 7.382475 5.378375 5.868071 8.254439 3.927564 6.181617 6.250970 6.886102 3.443944 5.986114 3.443812 7.443703 6.757009 8.229968 2.181494 7.106835 2.180522 8.367620 8.000341 1.095075 8.229839 9.261761 9.190155 4.930027 4.355151 5.187521 4.353583 7.855175 5.889813 8.559789 2.513768 7.266377 2.513860 9.357469 0.000000 6.078243 13.552022 12.488957 5.381696 7.572184 12.449031 6.169769 3.933671 6.248289 8.752870 6.312984 3.444552 7.142599 3.448071 9.972953 8.949591 7.387893 2.182316 8.115332 2.183049 11.180747 8.227114 1.095198 10.302056 11.365805 7.816117 5.827474 4.347177 7.322144 4.347960 10.103846 8.167324 7.759130 2.517992 8.952399 2.515944 9.135233 0.000000 4.663508 4.855452 5.770697 6.559726 4.662969 4.660925 7.353462 7.466387 5.141074 3.439334 8.369538 8.681981 7.435800 7.428552 3.915546 2.163121 9.328572 9.709722 8.495917 8.607292 3.407889 9.386602 9.684215 1.094835 2.168802 5.499290 8.566058 8.951340 6.888945 6.656506 5.009945 2.504880 10.179114 10.660097 8.792908 8.816973 10.273810 10.617975 0.000000 6.344971 2.444800 3.985604 7.662834 5.365471 2.702238 8.043955 8.849990 6.363077 3.952304 8.896193 10.024433 7.912761 9.051208 3.452938 3.465179 9.552988 11.225827 8.636543 10.366470 2.173842 9.432310 11.388754 2.200286 1.092156 5.843590 9.225430 10.102160 7.489557 8.316225 4.330068 4.374926 10.328473 12.135844 8.784605 10.691316 10.130458 12.402178 2.537403 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3783261 0.1147870 0.0920008</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= 266 268 268 268 268 MxSgAt= 40 MxSgA2= 40.</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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= 16290 NPrTT= 84825 LenC2= 13464 LenP2D= 42217.</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= 280 RedAO= T EigKep= 5.77D-04 NBF= 280</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280</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= 267 267 267 267 267 MxSgAt= 40 MxSgA2= 40.</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">-1120.87984114469</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.93724394563</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.057402800943</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.59046855536</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.346775390278</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.19548463292</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.605016077566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.36929899612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.173814363198</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.41592000891</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.046621012792</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.42305807774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.007138068829</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.43472895559</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.011670877844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.43621072308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001481767495</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.43632180490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000111081817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.43633721046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015405567</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.43635482655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017616086</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.43636167078</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006844232</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.43636566751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003996728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.43631709957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000048567944</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.43631743867</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000339099</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.43631731132</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000127342</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.43631751916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000207834</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.43631753707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017912</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.43631753904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001965</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.43631753913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000090</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.43631753912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</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">-1121.43631754</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">1.117212079855e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.598057458045e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.367418241358e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=785188540.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      257190 IEndB=      257190 NGot=   939524096 MDV=   165429437</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   165429437 LenY=   165350596</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  39340 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.03050601e+00 7.00758729e-01 -5.45278874e-03</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="40">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="40">8 8 8 7 7 7 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002840751 -0.063710405 0.010719089</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.086110729 -0.041052414 0.007197818</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.019526957 0.092144211 -0.019037330</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001617572 0.005937092 0.000897252</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002537586 -0.002839821 0.000339352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.056723921 -0.043214573 0.010024041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002944616 -0.018399019 -0.000442409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.017019735 0.005779802 -0.000099836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004035789 0.062691440 -0.009649166</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014830420 0.009577680 -0.002012158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002362992 -0.003040382 -0.004718006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002310098 0.004385934 0.001684559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001270225 -0.004598634 0.004451417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006352980 -0.006620351 -0.005284602</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000301537 0.005644521 -0.001271590</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014379141 -0.013101760 0.003300354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004389331 0.005587391 -0.010395465</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008402289 0.005252019 0.003933861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004627937 0.007850135 0.009421885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001277535 -0.008654181 -0.003769580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005085264 -0.001417847 0.000276350</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000862452 0.012072450 0.000441604</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010548261 -0.004337733 0.000149392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006919303 -0.005236956 0.001158922</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013914290 -0.007639456 0.001446755</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003335706 -0.003063635 0.001345104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000374284 -0.002702741 -0.001263763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001568426 0.003043603 0.000990311</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000541026 -0.002974354 0.001889638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001150687 0.001614179 0.000049550</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000367545 0.000651857 -0.000072891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004794499 0.005882933 -0.001438310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000714863 0.001682316 -0.002660505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002949046 0.002074585 0.001691401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000966906 0.001724917 0.002525949</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000484322 -0.003194199 -0.001680815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000171561 0.003762000 -0.000067413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004854829 -0.001964031 0.000010774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000146590 -0.001359366 0.000325196</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000217549 0.001762794 -0.000406736</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.092144211</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.017044810</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.45640785233</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.45648793571</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000080083380</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.45648577224</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002163476</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.45649248568</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006713442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.45648986464</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002621042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.45649294431</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003079675</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.45649293136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000012950</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.45649307264</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000141274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.45649309014</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000017505</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.45649309041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000268</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.45649309042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.45649309043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</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">-1121.45649309</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.116048128176e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.570635665692e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.354412917540e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=785188540.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      257190 IEndB=      257190 NGot=   939524096 MDV=   165429437</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   165429437 LenY=   165350596</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  39340 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="280">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="280">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="280">-18.799814 -18.799503 -18.751073 -14.210315 -14.060850 -14.058770 -10.049725 -9.983646 -9.976724 -9.976030 -9.960575 -9.938129 -9.936490 -9.935586 -9.935347 -9.934769 -9.933522 -9.931882 -9.931453 -9.925972 -9.914560 -9.914243 -9.912762 -9.911204 -9.910960 -1.108599 -0.984101 -0.953073 -0.896563 -0.879555 -0.811263 -0.801100 -0.777883 -0.738116 -0.712229 -0.705831 -0.704305 -0.683817 -0.675193 -0.644914 -0.613510 -0.585980 -0.577918 -0.577080 -0.559525 -0.546648 -0.522380 -0.518169 -0.506301 -0.493841 -0.467560 -0.465947 -0.461684 -0.453462 -0.447862 -0.444116 -0.436156 -0.419440 -0.418163 -0.411896 -0.407826 -0.403694 -0.400858 -0.395551 -0.382031 -0.375518 -0.360038 -0.353949 -0.351894 -0.345045 -0.339317 -0.337673 -0.332272 -0.323996 -0.312197 -0.298210 -0.273706 -0.268146 -0.258301 -0.257054 -0.256576 -0.255008 -0.237752 -0.236567 -0.227059 -0.220566 -0.199014 -0.137210 -0.074803 -0.070314 -0.065283 -0.051142 -0.042336 -0.036399 0.001838 0.043473 0.057760 0.062958 0.069929 0.084570 0.085321 0.093322 0.105540 0.109731 0.112937 0.118151 0.122808 0.126228 0.129218 0.131600 0.134636 0.138105 0.139309 0.141359 0.154886 0.161219 0.167337 0.176835 0.184040 0.188178 0.190008 0.203930 0.212367 0.216388 0.225407 0.229853 0.235526 0.247088 0.248088 0.255301 0.258501 0.259380 0.263887 0.270173 0.276577 0.283973 0.292669 0.296000 0.302958 0.306079 0.309684 0.311659 0.316438 0.319261 0.327243 0.330638 0.335037 0.335519 0.342446 0.346741 0.347856 0.353456 0.358754 0.360648 0.363985 0.366403 0.373455 0.382765 0.384431 0.386998 0.389431 0.393335 0.398181 0.403214 0.412126 0.415849 0.420316 0.426493 0.435527 0.436476 0.444694 0.452370 0.457447 0.462975 0.470310 0.479078 0.487884 0.499159 0.508991 0.518425 0.526911 0.531725 0.539786 0.557415 0.571480 0.576895 0.588114 0.593377 0.595018 0.599446 0.603749 0.612392 0.618748 0.631450 0.633139 0.638741 0.647609 0.662073 0.663697 0.674484 0.679890 0.686857 0.691620 0.694418 0.718133 0.738439 0.747946 0.765988 0.791118 0.813646 0.823360 0.843524 0.853428 0.873726 0.881941 0.891530 0.898790 0.908778 0.916172 0.923517 0.932448 0.942689 0.952013 0.962873 0.991167 0.993137 1.011486 1.019517 1.023442 1.045199 1.064186 1.074524 1.078404 1.103917 1.118887 1.142438 1.151183 1.185715 1.190675 1.204157 1.237355 1.260088 1.294554 1.328305 1.335357 1.354414 1.368447 1.411751 1.466502 1.476626 1.493038 1.545306 1.554602 1.720503 1.752108 22.244527 22.290326 22.336662 22.409510 22.514882 22.532288 22.536576 22.543144 22.548132 22.553843 22.607788 22.622023 22.627752 22.644597 22.670613 22.676445 22.742734 22.749307 22.765899 31.343775 31.496419 31.558505 41.449013 41.551971 41.556293</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.116048128176D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6981S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-17T05:22:39.000+01:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">O O O N N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">-0.247217 -0.182428 -0.189668 -0.376413 -0.522451 0.028853 0.287562 0.420906 0.228632 0.530944 -0.352764 -0.369558 -0.381428 -0.340370 -0.618035 -0.330123 -0.202956 -0.226475 -0.206632 -0.233004 0.395471 -0.240423 -0.252264 -0.183345 -0.402171 0.340471 0.270418 0.261001 0.276331 0.278110 0.281366 0.319076 0.239357 0.230078 0.240838 0.231993 0.240652 0.233280 0.239755 0.282631</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="280">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</array>
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                               delimiter="|"
                               dictRef="cc:occupation"
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                           <scalar dataType="xsd:string" dictRef="x:label">23  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">24  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">25  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">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</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>
                        </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="280">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="280">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   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  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="280">1.13250 0.85920 0.97076 0.86216 1.30438 1.02279 1.06139 0.43060 0.22494 0.39400 1.13276 0.85882 0.99157 0.93004 0.93899 1.28731 1.05922 0.21844 0.41339 0.37453 1.13276 0.85883 0.99063 0.92987 1.34396 0.91041 1.03268 0.43914 0.21283 0.36202 1.15911 0.83104 0.80591 0.78190 0.94975 0.94294 1.20649 0.15085 0.08254 0.45870 1.15907 0.83116 0.81677 0.75928 0.95673 1.01281 1.16670 0.12485 0.21794 0.45350 1.15967 0.83046 0.89521 0.64961 0.97843 0.96793 0.95949 0.12177 0.12141 0.29871 1.17438 0.81400 0.75600 0.40318 0.84806 0.80504 0.91906 0.21557 -0.10324 -0.09633 1.17440 0.81405 0.76349 0.32811 0.80906 0.90681 0.84854 -0.10129 -0.05950 0.09020 1.17445 0.81432 0.78782 0.16432 0.84309 0.86043 0.79410 0.15329 0.04529 0.15614 1.17439 0.81409 0.76654 0.30656 0.83085 0.92990 0.81077 -0.11924 -0.21400 0.16788 1.17440 0.81402 0.75473 0.54019 0.79109 0.92513 0.89420 0.21349 0.05738 0.17758 1.17436 0.81405 0.75261 0.53516 0.91015 0.90378 0.80974 0.03514 0.20243 0.22765 1.17439 0.81403 0.75250 0.53656 0.79708 0.92350 0.89463 0.23855 0.06054 0.17280 1.17437 0.81406 0.75479 0.53254 0.93896 0.87968 0.79974 0.10694 0.12129 0.21715 1.17429 0.81402 0.74427 0.60433 0.90407 0.93967 0.79843 0.18763 0.20100 0.23372 1.17437 0.81405 0.75561 0.56906 0.95800 0.90099 0.75702 0.07596 0.12478 0.21637 1.17442 0.81414 0.75680 0.53025 0.78074 0.91571 0.90599 0.20793 0.00917 0.10767 1.17441 0.81414 0.75538 0.52662 0.92085 0.87931 0.80458 0.08103 0.06427 0.19795 1.17442 0.81415 0.75659 0.52864 0.78229 0.91464 0.90539 0.21665 0.00557 0.10657 1.17442 0.81413 0.75592 0.53080 0.90705 0.89275 0.80415 -0.03211 0.17211 0.20102 1.17440 0.81396 0.76992 0.34992 0.84896 0.87752 0.84537 -0.15918 -0.14288 0.19506 1.17443 0.81417 0.75620 0.54411 0.77587 0.94396 0.88048 0.19260 0.13840 0.01724 1.17441 0.81418 0.75469 0.53499 0.93123 0.87221 0.80151 0.12790 0.06610 0.17241 1.17441 0.81410 0.75548 0.54503 0.91283 0.93325 0.76082 -0.08586 0.12831 0.23392 1.17436 0.81409 0.75356 0.56146 0.96607 0.88701 0.76763 0.16256 0.09631 0.21071 0.49009 0.16474 0.51233 0.22114 0.51483 0.22952 0.51241 0.21601 0.51251 0.22010 0.50568 0.21153 0.50334 0.17801 0.51446 0.24875 0.51575 0.25665 0.51433 0.24699 0.51561 0.25562 0.51444 0.24705 0.51552 0.25376 0.51390 0.24747 0.50676 0.20681</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="40">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="40">O O O N N N 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="40">-0.262698 -0.205068 -0.213131 -0.369235 -0.498816 0.017311 0.264290 0.426106 0.206763 0.532255 -0.342194 -0.365081 -0.364579 -0.339524 -0.601426 -0.346206 -0.202813 -0.218533 -0.204909 -0.220251 0.426938 -0.237449 -0.249638 -0.172270 -0.393755 0.345166 0.266525 0.255650 0.271585 0.267396 0.282795 0.318657 0.236793 0.227598 0.238679 0.228772 0.238512 0.230722 0.238634 0.286428</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">-2.10735840e+00 6.26850652e-01 1.03325119e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-5.3564 1.5933 0.0263</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.5884</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-170.4577 -132.0971 -141.4208</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-17.2117 8.3163 4.2588</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-22.4658 15.8948 6.5711 -17.2117 8.3163 4.2588</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-331.2163 22.3464 -22.0598 -11.8806 -106.5384 23.6576 0.2443 12.8518 -11.5629 -7.2409</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12240.1987 -2962.9916 -483.7108 -224.2177 113.6964 -85.6237 61.8256 -1.0084 59.7256 -2292.4991 -1922.6220 -603.1925 71.8589 132.7453 -1.5333</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">-1121.4564931</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.016E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.942E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-16.7027929,11.8173653,4.8854276,-12.7965023,6.1829688,3.1663125</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H15N3O3)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.1073584 0.6268507 0.0103325</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="-0.62579176"
                        y3="-2.18194223"
                        z3="0.49604651">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000039444 -0.000015822 -0.000018412</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000063845 0.000020979 -0.000006173</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000016652 -0.000072151 0.000019627</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000059721 -0.000031124 -0.000001563</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000011984 -0.000030150 0.000021521</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000049051 0.000048957 -0.000024717</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000005498 0.000013102 -0.000004764</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000050509 -0.000010192 0.000018594</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000012991 0.000059402 0.000038990</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000020818 -0.000021661 -0.000014304</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000002066 0.000021239 -0.000000881</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000017690 0.000000008 -0.000000336</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000008807 -0.000007395 -0.000010392</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000023205 -0.000007316 -0.000016582</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000028116 0.000031111 -0.000009939</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000016099 0.000020356 -0.000008558</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000002556 -0.000012124 0.000004809</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000002276 -0.000007550 -0.000004873</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">-0.000008073 0.000008629 -0.000012069</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000002555 0.000010323 0.000004118</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000045957 -0.000034570 0.000012573</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">0.000002880 -0.000016676 0.000008236</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">0.000019009 0.000006905 0.000005181</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000017794 0.000002448 -0.000005313</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000024939 0.000010382 -0.000006810</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000005911 0.000011665 -0.000001886</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000001096 -0.000003638 0.000006406</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000003317 0.000001695 -0.000001426</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000000913 -0.000000175 0.000000525</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000011611 0.000008720 0.000000644</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000004315 -0.000007075 -0.000001721</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000014911 -0.000004946 0.000005126</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000000996 0.000001447 0.000005263</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000003192 -0.000002728 0.000000159</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000001486 -0.000002361 -0.000003133</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000002597 0.000005464 0.000002649</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">0.000000161 -0.000002335 0.000002765</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000001899 0.000002174 0.000004624</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000009212 -0.000001593 -0.000002717</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">-0.000003736 0.000006576 -0.000005241</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="6.69999802"
                        y3="0.08346073"
                        z3="-0.20408344"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.19568719"
                        y3="1.73877641"
                        z3="-0.64413699"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.68370885"
                        y3="-0.10783184"
                        z3="0.09639465"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.67394592"
                        y3="-0.28351076"
                        z3="0.00673571"/>
                  <atom elementType="N"
                        id="a6"
                        x3="5.49192809"
                        y3="0.52621357"
                        z3="-0.30724802"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.56199431"
                        y3="1.33731515"
                        z3="0.05462325"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.01457694"
                        y3="-0.67744618"
                        z3="0.04578741"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.54371485"
                        y3="-0.94918931"
                        z3="0.22888925"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.97975569"
                        y3="-0.81475935"
                        z3="0.13301926"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.02507293"
                        y3="2.04847286"
                        z3="-1.08111638"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.08495366"
                        y3="0.01913952"
                        z3="0.66271018"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.00645633"
                        y3="2.04281804"
                        z3="1.15349618"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.2694847"
                        y3="-1.89583606"
                        z3="-0.63393885"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.05927306"
                        y3="0.06593825"
                        z3="-0.13561801"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.2549042"
                        y3="-2.16153531"
                        z3="0.51066686"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.92385544"
                        y3="3.45598445"
                        z3="-1.11889184"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.39678767"
                        y3="-0.4965551"
                        z3="0.59631986"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.89438242"
                        y3="3.45048428"
                        z3="1.10198366"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.58326779"
                        y3="-2.40722462"
                        z3="-0.68446894"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.37768421"
                        y3="-0.41267385"
                        z3="-0.02161003"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.35360741"
                        y3="4.16080715"
                        z3="-0.03182989"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.65452528"
                        y3="-1.71329053"
                        z3="-0.07520814"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.59199367"
                        y3="-2.60027174"
                        z3="0.61556509"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.67750836"
                        y3="-1.74015426"
                        z3="0.35249815"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.61700021"
                        y3="0.70238555"
                        z3="-0.26176416"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.46441157"
                        y3="1.49442966"
                        z3="-1.91701937"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.89165376"
                        y3="0.95636328"
                        z3="1.19416385"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.67552994"
                        y3="1.48848601"
                        z3="2.0385541"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.4483893"
                        y3="-2.44539153"
                        z3="-1.09892291"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.8985578"
                        y3="1.10856996"
                        z3="-0.42929177"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.42065045"
                        y3="-2.8359889"
                        z3="0.70998017"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.28239097"
                        y3="4.00107934"
                        z3="-1.99860489"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.21462804"
                        y3="0.05084118"
                        z3="1.07783895"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.46174901"
                        y3="3.99041761"
                        z3="1.95098495"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.76913549"
                        y3="-3.35163292"
                        z3="-1.20779348"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.27141015"
                        y3="5.25223032"
                        z3="-0.06687792"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.672206"
                        y3="-2.11532652"
                        z3="-0.12158642"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.78557993"
                        y3="-3.6375827"
                        z3="0.90741179"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.71771878"
                        y3="-2.06446962"
                        z3="0.42723863"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">318.2215999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H15N3O3/c23-19(20-15-8-7-13-18(14-15)22(24)25)21(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,20H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,17,19,18,20,24,16,11,13,12,14,25,15,10,7,8,21,9,5,4,6,1,2,3/E:(1,2)(3,4,5,6)(9,10,11,12)(16,17)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1/rA:40O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s4;s1s4s5;s5;s7;s8;s7;s8;s10;s10;s11;s12;s13;s14;s6s15;s17s19;s18s20;s16;s21s24;s5;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2030</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000270330</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">17-Mar-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">114</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H15N3O3)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.62579"
                        y3="-2.18194"
                        z3="0.49605"/>
                  <atom elementType="O"
                        id="a2"
                        x3="6.7000"
                        y3="0.08346"
                        z3="-0.20408"/>
                  <atom elementType="O"
                        id="a3"
                        x3="5.19569"
                        y3="1.73878"
                        z3="-0.64414"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.68371"
                        y3="-0.10783"
                        z3="0.0964"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.67395"
                        y3="-0.28351"
                        z3="0.00674"/>
                  <atom elementType="N"
                        id="a6"
                        x3="5.49193"
                        y3="0.52621"
                        z3="-0.30725"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.56199"
                        y3="1.33732"
                        z3="0.05462"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.01458"
                        y3="-0.67745"
                        z3="0.04579"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.54372"
                        y3="-0.94919"
                        z3="0.22889"/>
                  <atom elementType="C"
                        id="a10"
                        x3="1.97976"
                        y3="-0.81476"
                        z3="0.13302"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.02507"
                        y3="2.04847"
                        z3="-1.08112"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-4.08495"
                        y3="0.01914"
                        z3="0.66271"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-1.00646"
                        y3="2.04282"
                        z3="1.1535"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-3.26948"
                        y3="-1.89584"
                        z3="-0.63394"/>
                  <atom elementType="C"
                        id="a15"
                        x3="3.05927"
                        y3="0.06594"
                        z3="-0.13562"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.2549"
                        y3="-2.16154"
                        z3="0.51067"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-1.92386"
                        y3="3.45598"
                        z3="-1.11889"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-5.39679"
                        y3="-0.49656"
                        z3="0.59632"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.89438"
                        y3="3.45048"
                        z3="1.10198"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-4.58327"
                        y3="-2.40723"
                        z3="-0.68447"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.37768"
                        y3="-0.41267"
                        z3="-0.02161"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-1.35361"
                        y3="4.16081"
                        z3="-0.03183"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-5.65453"
                        y3="-1.71329"
                        z3="-0.07521"/>
                  <atom elementType="C"
                        id="a24"
                        x3="3.59199"
                        y3="-2.60027"
                        z3="0.61557"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.67751"
                        y3="-1.74015"
                        z3="0.3525"/>
                  <atom elementType="H"
                        id="a26"
                        x3="0.6170"
                        y3="0.70239"
                        z3="-0.26176"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-2.46441"
                        y3="1.49443"
                        z3="-1.91702"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-3.89165"
                        y3="0.95636"
                        z3="1.19416"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.67553"
                        y3="1.48849"
                        z3="2.03855"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.44839"
                        y3="-2.44539"
                        z3="-1.09892"/>
                  <atom elementType="H"
                        id="a31"
                        x3="2.89856"
                        y3="1.10857"
                        z3="-0.42929"/>
                  <atom elementType="H"
                        id="a32"
                        x3="1.42065"
                        y3="-2.83599"
                        z3="0.70998"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-2.28239"
                        y3="4.00108"
                        z3="-1.99861"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-6.21463"
                        y3="0.05084"
                        z3="1.07784"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-0.46175"
                        y3="3.99042"
                        z3="1.95099"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.76914"
                        y3="-3.35163"
                        z3="-1.20779"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-1.27141"
                        y3="5.25223"
                        z3="-0.06688"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-6.67221"
                        y3="-2.11533"
                        z3="-0.12159"/>
                  <atom elementType="H"
                        id="a39"
                        x3="3.78558"
                        y3="-3.63758"
                        z3="0.90741"/>
                  <atom elementType="H"
                        id="a40"
                        x3="5.71772"
                        y3="-2.06447"
                        z3="0.42724"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
               </bondArray>
               <formula concise="C19H15N3O3"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">318.2215999999998</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/C19H15N3O3/c23-19(20-15-8-7-13-18(14-15)22(24)25)21(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,20H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,17,19,18,20,24,16,11,13,12,14,25,15,10,7,8,21,9,5,4,6,1,2,3/E:(1,2)(3,4,5,6)(9,10,11,12)(16,17)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1/rA:40O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s4;s1s4s5;s5;s7;s8;s7;s8;s10;s10;s11;s12;s13;s14;s6s15;s17s19;s18s20;s16;s21s24;s5;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;s24;s25;/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-11730.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=000270330-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">000270330</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="40">16 16 16 14 14 14 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">15.9949146 15.9949146 15.9949146 14.0030740 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 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="40">0 0 0 2 2 2 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="40">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">0.000090 0.000023 0.029894 0.009916</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">-8.393016e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">1978.7181519051</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">280</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">660</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">280</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">87</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">87</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">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">40</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">40</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="-0.625792"
                                 y3="-2.181942"
                                 z3="0.496047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.699998"
                                 y3="0.083461"
                                 z3="-0.204083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.195687"
                                 y3="1.738776"
                                 z3="-0.644137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.683709"
                                 y3="-0.107832"
                                 z3="0.096395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.673946"
                                 y3="-0.283511"
                                 z3="0.006736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="5.491928"
                                 y3="0.526214"
                                 z3="-0.307248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.561994"
                                 y3="1.337315"
                                 z3="0.054623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.014577"
                                 y3="-0.677446"
                                 z3="0.045787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.543715"
                                 y3="-0.949189"
                                 z3="0.228889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.979756"
                                 y3="-0.814759"
                                 z3="0.133019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.025073"
                                 y3="2.048473"
                                 z3="-1.081116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.084954"
                                 y3="0.01914"
                                 z3="0.66271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.006456"
                                 y3="2.042818"
                                 z3="1.153496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.269485"
                                 y3="-1.895836"
                                 z3="-0.633939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.059273"
                                 y3="0.065938"
                                 z3="-0.135618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.254904"
                                 y3="-2.161535"
                                 z3="0.510667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.923855"
                                 y3="3.455984"
                                 z3="-1.118892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.396788"
                                 y3="-0.496555"
                                 z3="0.59632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.894382"
                                 y3="3.450484"
                                 z3="1.101984">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.583268"
                                 y3="-2.407225"
                                 z3="-0.684469">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.377684"
                                 y3="-0.412674"
                                 z3="-0.02161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.353607"
                                 y3="4.160807"
                                 z3="-0.03183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.654525"
                                 y3="-1.713291"
                                 z3="-0.075208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.591994"
                                 y3="-2.600272"
                                 z3="0.615565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.677508"
                                 y3="-1.740154"
                                 z3="0.352498">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.6170"
                                 y3="0.702386"
                                 z3="-0.261764">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.464412"
                                 y3="1.49443"
                                 z3="-1.917019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.891654"
                                 y3="0.956363"
                                 z3="1.194164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.67553"
                                 y3="1.488486"
                                 z3="2.038554">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.448389"
                                 y3="-2.445392"
                                 z3="-1.098923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.898558"
                                 y3="1.10857"
                                 z3="-0.429292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.42065"
                                 y3="-2.835989"
                                 z3="0.70998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.282391"
                                 y3="4.001079"
                                 z3="-1.998605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.214628"
                                 y3="0.050841"
                                 z3="1.077839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.461749"
                                 y3="3.990418"
                                 z3="1.950985">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.769135"
                                 y3="-3.351633"
                                 z3="-1.207793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.27141"
                                 y3="5.25223"
                                 z3="-0.066878">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.672206"
                                 y3="-2.115327"
                                 z3="-0.121586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.78558"
                                 y3="-3.637583"
                                 z3="0.907412">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.717719"
                                 y3="-2.06447"
                                 z3="0.427239">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                        </bondArray>
                        <formula concise="C19H15N3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">318.2215999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H15N3O3/c23-19(20-15-8-7-13-18(14-15)22(24)25)21(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,20H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,17,19,18,20,24,16,11,13,12,14,25,15,10,7,8,21,9,5,4,6,1,2,3/E:(1,2)(3,4,5,6)(9,10,11,12)(16,17)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1/rA:40O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s4;s1s4s5;s5;s7;s8;s7;s8;s10;s10;s11;s12;s13;s14;s6s15;s17s19;s18s20;s16;s21s24;s5;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="820">0.000000 7.699963 0.000000 7.110673 2.279620 0.000000 2.362381 8.391271 7.161315 0.000000 2.352187 6.040895 4.995941 2.365891 0.000000 6.738389 1.290777 1.292888 7.214895 4.895630 0.000000 3.668310 8.360597 6.805563 1.450865 2.762028 7.109617 0.000000 2.858765 9.747532 8.586184 1.448527 3.709705 8.598492 2.483815 0.000000 1.264037 7.329748 6.397505 1.423033 1.405410 6.236445 2.509056 2.492495 0.000000 2.964770 4.816754 4.179321 3.731228 1.415384 3.785155 4.145065 4.996982 2.528867 0.000000 4.726716 8.986508 7.240597 2.480466 3.729112 7.708531 1.417777 3.111216 3.591171 5.070589 0.000000 4.103455 10.819919 9.528656 2.470387 4.813422 9.639223 2.910787 1.418285 3.696787 6.144645 3.376719 0.000000 4.292522 8.066693 6.464558 2.490267 3.090407 6.831022 1.419112 3.558006 3.165617 4.257297 2.455830 3.716624 0.000000 2.889262 10.173150 9.212472 2.499006 4.308214 9.095901 3.720606 1.418266 3.011716 5.414008 4.160060 2.452228 4.881518 0.000000 4.362530 3.641411 2.760660 4.751832 2.414987 2.481758 4.796738 6.121861 3.760967 1.418855 5.538500 7.188845 4.701066 6.644551 0.000000 2.880805 5.030878 5.019383 4.461165 2.506062 4.286176 5.197946 5.494185 3.062915 1.425528 6.210970 6.706136 5.359691 5.647972 2.454858 0.000000 6.006597 9.304925 7.339079 3.772980 4.690355 8.014746 2.448844 4.430733 4.809038 5.919857 1.411651 4.433548 2.828852 5.539664 6.106620 7.188464 0.000000 5.060927 12.137104 10.896603 3.766694 6.103016 10.973907 4.285109 2.451681 4.887965 7.397926 4.545264 1.411119 5.102340 2.827887 8.506298 7.831212 5.534056 0.000000 5.671289 8.409356 6.562608 3.780987 4.195467 7.163955 2.451154 4.759263 4.499154 5.233723 2.830198 4.706042 1.413060 6.102268 5.349598 6.462385 2.447884 6.008866 0.000000 4.135938 11.564877 10.621625 3.782116 5.711937 10.500330 4.867847 2.446671 4.390681 6.802758 5.153148 2.819655 5.997881 1.410708 8.051472 6.946172 6.452784 2.439856 7.149269 0.000000 5.332265 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8.446502 10.340917 1.409733 0.000000 3.230814 6.114676 4.710062 2.465359 1.023390 4.878322 2.291561 3.897034 2.077426 2.077182 3.076335 4.840439 2.536795 4.689780 2.526990 3.388425 3.843555 6.191883 3.419960 6.073808 3.929857 3.987084 6.723267 4.530767 4.778184 0.000000 4.766458 9.429284 7.768980 2.688973 4.087933 8.175093 2.174032 2.978646 3.776939 5.411621 1.094859 3.384913 3.443026 3.713265 5.977046 6.444508 2.185613 4.345080 3.924987 4.607781 7.351456 3.449260 4.884523 7.736965 8.162124 3.586405 0.000000 4.582814 10.719149 9.304369 2.685634 4.877702 9.512669 2.621258 2.181139 3.971345 6.223854 3.139065 1.094621 3.083246 3.444429 7.132781 6.925939 3.933264 2.175734 3.900356 3.914245 8.469612 4.267693 3.441812 8.305987 9.022757 4.744701 3.464967 0.000000 3.981689 7.835938 6.459928 2.708623 3.014854 6.668305 2.178223 3.759458 3.038836 3.998318 3.444879 3.959305 1.095502 5.032341 4.549662 4.923874 3.924134 5.320780 2.185062 6.153197 5.778724 3.447837 6.285679 6.079030 6.474714 2.753189 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8.590556 9.709296 6.807385 5.412862 5.009810 7.122017 2.493790 8.904661 6.500552 7.802029 4.346308 9.079491 0.000000 7.483356 9.501492 7.382475 5.378375 5.868071 8.254438 3.927564 6.181616 6.250969 6.886102 3.443943 5.986114 3.443812 7.443703 6.757009 8.229967 2.181494 7.106835 2.180522 8.367621 8.000341 1.095075 8.229839 9.261761 9.190154 4.930026 4.355151 5.187521 4.353583 7.855175 5.889813 8.559789 2.513768 7.266377 2.513860 9.357469 0.000000 6.078242 13.552023 12.488957 5.381696 7.572184 12.449031 6.169769 3.933671 6.248289 8.752871 6.312985 3.444553 7.142599 3.448071 9.972953 8.949591 7.387893 2.182316 8.115333 2.183049 11.180746 8.227114 1.095198 10.302056 11.365805 7.816117 5.827474 4.347177 7.322144 4.347961 10.103847 8.167324 7.759130 2.517992 8.952399 2.515945 9.135233 0.000000 4.663509 4.855453 5.770697 6.559727 4.662969 4.660926 7.353462 7.466388 5.141075 3.439334 8.369538 8.681982 7.435800 7.428552 3.915546 2.163121 9.328572 9.709723 8.495916 8.607292 3.407889 9.386602 9.684215 1.094835 2.168802 5.499291 8.566059 8.951340 6.888945 6.656506 5.009945 2.504880 10.179114 10.660097 8.792909 8.816973 10.273810 10.617975 0.000000 6.344972 2.444800 3.985605 7.662834 5.365471 2.702239 8.043955 8.849991 6.363077 3.952304 8.896194 10.024434 7.912761 9.051208 3.452938 3.465180 9.552988 11.225828 8.636543 10.366470 2.173842 9.432310 11.388754 2.200286 1.092157 5.843591 9.225431 10.102161 7.489557 8.316225 4.330069 4.374927 10.328473 12.135845 8.784606 10.691315 10.130458 12.402179 2.537403 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H15N3O3</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.68285"
                                 y3="-2.232061"
                                 z3="0.363649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="6.627559"
                                 y3="0.11325"
                                 z3="-0.225304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="5.112055"
                                 y3="1.774139"
                                 z3="-0.601287">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.75515"
                                 y3="-0.151135"
                                 z3="0.046215">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.603928"
                                 y3="-0.305852"
                                 z3="-0.044648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="5.416487"
                                 y3="0.551038"
                                 z3="-0.313354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.644001"
                                 y3="1.295361"
                                 z3="0.063673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.081668"
                                 y3="-0.727882"
                                 z3="-0.030884">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.609278"
                                 y3="-0.988877"
                                 z3="0.147155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="1.913338"
                                 y3="-0.832291"
                                 z3="0.063138">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.109815"
                                 y3="2.048842"
                                 z3="-1.043293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-4.158503"
                                 y3="-0.064833"
                                 z3="0.611242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.096093"
                                 y3="1.959501"
                                 z3="1.191766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.326093"
                                 y3="-1.91937"
                                 z3="-0.76033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.98692"
                                 y3="0.066458"
                                 z3="-0.166692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.197578"
                                 y3="-2.191305"
                                 z3="0.386275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.018894"
                                 y3="3.457422"
                                 z3="-1.023427">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.466351"
                                 y3="-0.586925"
                                 z3="0.520619">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.994287"
                                 y3="3.368875"
                                 z3="1.197941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-4.635956"
                                 y3="-2.43782"
                                 z3="-0.834935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.308571"
                                 y3="-0.406798"
                                 z3="-0.068994">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-1.456246"
                                 y3="4.121471"
                                 z3="0.092874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-5.713635"
                                 y3="-1.777115"
                                 z3="-0.200575">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.537632"
                                 y3="-2.624213"
                                 z3="0.476541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.617351"
                                 y3="-1.746209"
                                 z3="0.251453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="0.540304"
                                 y3="0.689731"
                                 z3="-0.272889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-2.543221"
                                 y3="1.526156"
                                 z3="-1.902173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-3.973286"
                                 y3="0.851326"
                                 z3="1.180928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.763034"
                                 y3="1.37197"
                                 z3="2.054322">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.499949"
                                 y3="-2.443523"
                                 z3="-1.245273">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="2.819168"
                                 y3="1.118999"
                                 z3="-0.418033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="1.367883"
                                 y3="-2.879377"
                                 z3="0.555855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.379506"
                                 y3="4.035305"
                                 z3="-1.881088">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.28926"
                                 y3="-0.065581"
                                 z3="1.022004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-0.567512"
                                 y3="3.876882"
                                 z3="2.069316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.813706"
                                 y3="-3.361435"
                                 z3="-1.396772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-1.382021"
                                 y3="5.213985"
                                 z3="0.102537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-6.72822"
                                 y3="-2.184321"
                                 z3="-0.265837">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.738219"
                                 y3="-3.671124"
                                 z3="0.726356">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.659758"
                                 y3="-2.065724"
                                 z3="0.31551">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a9" order="S"/>
                           <bond atomRefs2="a2 a6" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a4 a8" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a26" order="S"/>
                           <bond atomRefs2="a6 a21" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a27" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a21" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a24" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a22" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a23" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a22" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a25" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a25 a40" order="S"/>
                        </bondArray>
                        <formula concise="C19H15N3O3"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">318.2215999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H15N3O3/c23-19(20-15-8-7-13-18(14-15)22(24)25)21(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,20H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,17,19,18,20,24,16,11,13,12,14,25,15,10,7,8,21,9,5,4,6,1,2,3/E:(1,2)(3,4,5,6)(9,10,11,12)(16,17)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1/rA:40O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s4;s1s4s5;s5;s7;s8;s7;s8;s10;s10;s11;s12;s13;s14;s6s15;s17s19;s18s20;s16;s21s24;s5;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3783261 0.1147870 0.0920008</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= 16290 NPrTT= 84825 LenC2= 13464 LenP2D= 42217.</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= 280 RedAO= T EigKep= 5.77D-04 NBF= 280</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 280 1.00D-06 EigRej= -1.00D+00 NBFU= 280</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= 267 267 267 267 267 MxSgAt= 40 MxSgA2= 40.</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">-1120.88875774824</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.94188938064</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.053131632402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1118.60469154969</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.337197830953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.17242539450</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.567733844813</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.35897932823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.186553933729</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.38816802710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029188698873</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.42330678624</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.035138759138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.45362906030</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.030322274063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.45616872066</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002539660357</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.45640575308</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000237032424</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.45645972593</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000053972846</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.45646667938</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006953453</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.45648704042</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000020361041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.45643685230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000050188126</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.45649282505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000055972752</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.45649561240</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002787351</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.45649566115</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000048753</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.45649570398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042825</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.45649575951</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000055531</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.45649576184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.45649576200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000159</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.45649576200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000006</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1121.45649576</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">1.116048122577e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.570635658982e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.354412888739e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=785189000.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      257650 IEndB=      257650 NGot=   939524096 MDV=   165428977</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   165428977 LenY=   165350136</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  39340 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    40.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     41 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=1111111111111111111111111111111111111111</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= 939523412 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=784943384.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 39340 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 0 Test12= 1.68D-14 1.00D-09 XBig12= 7.95D+02 1.06D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 120 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 1 Test12= 1.68D-14 1.00D-09 XBig12= 5.81D+02 9.27D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 2 Test12= 1.68D-14 1.00D-09 XBig12= 1.63D+00 1.07D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">120 vectors produced by pass 3 Test12= 1.68D-14 1.00D-09 XBig12= 1.67D-03 3.51D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">104 vectors produced by pass 4 Test12= 1.68D-14 1.00D-09 XBig12= 4.07D-07 5.47D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">22 vectors produced by pass 5 Test12= 1.68D-14 1.00D-09 XBig12= 3.95D-11 5.80D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.68D-14 1.00D-09 XBig12= 7.89D-15 9.31D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 609 with 123 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 254.61 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">350.858 13.069 275.020 9.632 0.920 137.959</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">607.481 7.018 607.424 29.564 -8.099 270.013</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">PT4623.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2018-03-17T05:42:04.000+01:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="87">-18.79981 -18.79950 -18.75108 -14.21031 -14.06086 -14.05877 -10.04973 -9.98364 -9.97672 -9.97603 -9.96058 -9.93813 -9.93649 -9.93559 -9.93535 -9.93477 -9.93352 -9.93188 -9.93145 -9.92597 -9.91456 -9.91425 -9.91276 -9.91120 -9.91096 -1.10860 -0.98410 -0.95307 -0.89656 -0.87956 -0.81126 -0.80110 -0.77788 -0.73811 -0.71223 -0.70583 -0.70431 -0.68382 -0.67519 -0.64491 -0.61351 -0.58598 -0.57792 -0.57708 -0.55953 -0.54665 -0.52238 -0.51817 -0.50630 -0.49384 -0.46756 -0.46595 -0.46168 -0.45346 -0.44786 -0.44412 -0.43616 -0.41944 -0.41816 -0.41190 -0.40782 -0.40369 -0.40086 -0.39555 -0.38203 -0.37552 -0.36004 -0.35395 -0.35189 -0.34505 -0.33931 -0.33767 -0.33227 -0.32400 -0.31220 -0.29821 -0.27371 -0.26814 -0.25830 -0.25705 -0.25657 -0.25501 -0.23775 -0.23657 -0.22706 -0.22057 -0.19902</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="193">-0.13721 -0.07480 -0.07031 -0.06528 -0.05114 -0.04234 -0.03640 0.00184 0.04347 0.05776 0.06296 0.06992 0.08457 0.08532 0.09332 0.10554 0.10972 0.11294 0.11815 0.12280 0.12623 0.12922 0.13160 0.13463 0.13811 0.13931 0.14136 0.15489 0.16122 0.16734 0.17683 0.18403 0.18817 0.19000 0.20393 0.21237 0.21638 0.22539 0.22985 0.23552 0.24709 0.24811 0.25531 0.25851 0.25938 0.26388 0.27017 0.27657 0.28396 0.29267 0.29600 0.30295 0.30608 0.30968 0.31166 0.31644 0.31925 0.32724 0.33062 0.33503 0.33552 0.34244 0.34674 0.34785 0.35346 0.35875 0.36065 0.36399 0.36641 0.37345 0.38277 0.38444 0.38700 0.38944 0.39334 0.39819 0.40322 0.41213 0.41585 0.42031 0.42650 0.43552 0.43647 0.44470 0.45237 0.45746 0.46296 0.47031 0.47907 0.48789 0.49916 0.50898 0.51843 0.52691 0.53172 0.53979 0.55742 0.57149 0.57690 0.58811 0.59337 0.59501 0.59945 0.60375 0.61239 0.61875 0.63145 0.63313 0.63872 0.64762 0.66208 0.66371 0.67449 0.67990 0.68686 0.69161 0.69442 0.71814 0.73845 0.74795 0.76598 0.79113 0.81364 0.82336 0.84351 0.85342 0.87373 0.88194 0.89153 0.89879 0.90878 0.91616 0.92352 0.93245 0.94269 0.95201 0.96287 0.99117 0.99313 1.01149 1.01951 1.02343 1.04522 1.06419 1.07451 1.07843 1.10391 1.11887 1.14244 1.15119 1.18571 1.19068 1.20416 1.23735 1.26009 1.29457 1.32830 1.33533 1.35441 1.36844 1.41174 1.46650 1.47663 1.49304 1.54530 1.55460 1.72049 1.75211 22.24453 22.29033 22.33666 22.40951 22.51488 22.53229 22.53658 22.54314 22.54813 22.55384 22.60779 22.62203 22.62775 22.64459 22.67061 22.67644 22.74273 22.74931 22.76590 31.34378 31.49642 31.55850 41.44902 41.55197 41.55629</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="40">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="40">O O O N N N 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="40">-0.262675 -0.205074 -0.213134 -0.369205 -0.498809 0.017303 0.264225 0.426097 0.206703 0.532313 -0.342186 -0.365162 -0.364584 -0.339519 -0.601461 -0.346152 -0.202797 -0.218543 -0.204904 -0.220266 0.426966 -0.237457 -0.249611 -0.172254 -0.393786 0.345174 0.266532 0.255678 0.271590 0.267431 0.282789 0.318627 0.236793 0.227604 0.238681 0.228782 0.238519 0.230711 0.238622 0.286440</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="25">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O O N N N 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="25">-0.262675 -0.205074 -0.213134 -0.369205 -0.153635 0.017303 0.264225 0.426097 0.206703 0.532313 -0.075654 -0.109484 -0.092993 -0.072088 -0.318672 -0.027525 0.033995 0.009061 0.033777 0.008517 0.426966 0.001062 -0.018900 0.066368 -0.107346</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">-2.11201045e+00 6.10598105e-01 3.06453885e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.50857927e+02 1.30689934e+01 2.75020165e+02 9.63162075e+00 9.20206794e-01 1.37959154e+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">-3.8314 -0.0003 0.0003 0.0005 1.9396 4.0222 15.7991 24.6645 32.8275</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="114">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="114">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="114">15.7151 24.6417 32.8235 46.1669 52.5197 60.1826 67.9529 91.6454 107.3043 136.8090 170.3741 205.6071 209.5422 244.3362 252.0454 271.2831 304.6319 333.2553 392.1604 402.5847 405.8358 408.5850 426.6028 434.7442 491.6653 515.3804 523.4906 534.1222 566.0696 611.2759 614.7989 631.6931 637.5587 651.7550 675.8481 682.4951 694.4604 696.6486 701.8257 708.6950 748.7390 764.1235 770.3446 817.6311 827.0253 836.1850 852.1820 872.4793 909.2435 913.5533 923.8672 938.4925 947.0019 968.8361 979.6517 982.9822 987.3571 988.2695 990.4170 999.7231 1006.7549 1013.7585 1027.2601 1033.8794 1079.2570 1084.5496 1091.1831 1091.4465 1173.3367 1174.2626 1174.5166 1177.1052 1183.2340 1193.5168 1216.8576 1233.2276 1261.8737 1281.1633 1309.2781 1314.5377 1325.9723 1368.5747 1372.8957 1383.1441 1385.0080 1435.1071 1438.2681 1443.9558 1477.4254 1480.9246 1487.0358 1513.7302 1584.8713 1588.5804 1593.9644 1602.1387 1607.4561 1621.0874 1629.8965 3130.1767 3134.7697 3139.7799 3140.8131 3152.4706 3153.3086 3154.2320 3155.8535 3160.4657 3167.0370 3173.6242 3187.1698 3191.7153 3198.0600 3506.8731</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="114">7.0228 4.1482 6.4961 5.6943 4.2816 9.2426 5.2057 6.5827 6.4269 7.0109 5.4400 6.2862 5.7165 4.6938 4.3315 5.6459 5.1366 8.0245 6.9679 6.1262 3.2979 2.9014 3.5741 5.1853 5.2037 3.6738 5.8080 4.1176 5.3361 5.7823 5.7616 1.8061 2.9468 6.7193 6.7666 2.3980 2.0412 5.5690 2.2213 5.5031 3.9852 1.8056 2.2797 1.3921 5.9473 1.2603 1.2630 5.4720 1.4705 1.6086 1.5405 3.9558 1.3631 1.3835 1.3932 5.9396 3.9786 5.4909 1.5198 1.3179 1.3320 4.4070 2.0510 2.3372 1.5576 1.6992 1.6350 1.6530 1.0620 1.4698 1.0625 1.5245 1.2647 1.1959 7.1689 2.9986 2.4829 3.0071 1.7103 1.4873 1.3530 6.9963 7.6412 6.1651 9.2308 3.4157 2.5255 2.3344 2.3465 2.3680 2.6724 2.1514 6.3849 6.0790 6.2033 5.8819 5.8509 5.7665 6.9974 1.0849 1.0854 1.0893 1.0884 1.0929 1.0899 1.0939 1.0918 1.0969 1.0994 1.1017 1.0961 1.0934 1.0967 1.0760</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="114">0.0010 0.0015 0.0041 0.0072 0.0070 0.0197 0.0142 0.0326 0.0436 0.0773 0.0930 0.1566 0.1479 0.1651 0.1621 0.2448 0.2809 0.5251 0.6314 0.5850 0.3200 0.2854 0.3832 0.5774 0.7411 0.5749 0.9378 0.6921 1.0074 1.2730 1.2831 0.4246 0.7057 1.6817 1.8211 0.6581 0.5800 1.5924 0.6446 1.6285 1.3163 0.6211 0.7971 0.5483 2.3966 0.5192 0.5404 2.4542 0.7163 0.7910 0.7747 2.0528 0.7202 0.7651 0.7878 3.3814 2.2852 3.1597 0.8784 0.7760 0.7954 2.6684 1.2752 1.4720 1.0689 1.1776 1.1470 1.1602 0.8614 1.1941 0.8635 1.2446 1.0432 1.0037 6.2544 2.6869 2.3294 2.9081 1.7273 1.5142 1.4016 7.7207 8.4857 6.9490 10.4326 4.1448 3.0781 2.8677 3.0178 3.0598 3.4817 2.9045 9.4492 9.0385 9.2860 8.8955 8.9074 8.9284 10.9523 6.2630 6.2841 6.3267 6.3261 6.3993 6.3851 6.4123 6.4066 6.4551 6.4968 6.5379 6.5600 6.5627 6.6085 7.7962</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="114">0.9180 0.7803 0.6500 2.0762 0.9931 0.6574 0.6013 4.0329 2.2352 3.3541 0.3583 3.5450 1.3768 0.8972 2.0702 6.2008 0.1696 1.5228 9.6853 0.4314 3.1557 0.4238 0.1226 1.6191 1.0324 16.2878 4.0485 11.7912 49.1221 0.5561 0.5881 25.8712 23.5546 11.5130 2.5112 13.6774 34.9527 8.1497 68.1803 39.1837 18.6963 67.0369 29.1841 38.9593 3.0246 0.8131 0.5504 1.9019 1.6401 39.5879 0.9430 1.0506 0.6674 0.3389 0.2821 2.8459 0.1617 1.2573 0.1744 0.1040 3.3863 4.3773 10.8913 3.2100 11.2066 19.2279 5.8898 22.9562 1.6182 21.3987 0.4978 85.1324 32.0677 29.1832 318.9806 530.9131 67.8547 147.9210 95.3478 8.4516 5.8317 214.7558 9.2972 105.1493 3.0319 21.2805 16.8712 5.5122 63.2864 274.1860 30.0169 674.7107 13.1531 43.9399 3.0804 50.3401 51.3047 77.3825 245.6346 1.7871 1.9851 10.0043 2.5568 16.7036 10.5118 27.2343 7.8116 15.1663 25.0086 12.4661 2.2075 9.1893 5.2999 45.5748</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="40">8 8 8 7 7 7 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</array>
                        <array dataType="xsd:double" dictRef="cc:displacement" size="13680">0.00 -0.02 -0.11 0.00 0.04 0.16 0.01 0.08 0.31 0.00 -0.01 -0.03 0.00 -0.01 -0.06 0.00 0.04 0.18 0.01 -0.01 -0.06 -0.01 0.00 0.04 0.00 -0.01 -0.07 0.00 -0.02 -0.08 0.00 -0.03 -0.08 0.03 0.02 0.08 0.02 0.01 -0.08 -0.06 -0.01 0.07 0.00 0.01 0.05 0.00 -0.05 -0.22 0.00 -0.03 -0.11 0.02 0.03 0.16 0.02 0.01 -0.12 -0.06 0.00 0.14 0.00 0.01 0.03 0.02 -0.01 -0.13 -0.03 0.02 0.19 0.00 -0.06 -0.24 0.00 -0.03 -0.11 0.00 0.00 0.00 -0.01 -0.05 -0.06 0.07 0.02 0.06 0.02 0.03 -0.07 -0.08 -0.02 0.03 0.01 0.04 0.16 0.00 -0.07 -0.31 0.00 -0.05 -0.12 0.05 0.04 0.19 0.03 0.03 -0.13 -0.10 0.00 0.16 0.02 -0.01 -0.16 -0.03 0.03 0.25 0.00 -0.08 -0.35 0.00 -0.03 -0.12 0.01 -0.03 0.01 -0.02 0.06 -0.06 -0.05 0.05 0.01 -0.01 -0.04 0.02 -0.01 -0.01 0.03 -0.03 0.05 -0.02 0.02 -0.04 0.02 -0.02 -0.01 0.01 0.00 -0.03 0.02 0.00 0.00 0.01 0.18 -0.03 -0.04 -0.04 0.09 -0.13 -0.11 -0.05 0.09 -0.02 -0.09 0.13 -0.02 0.01 0.01 0.02 -0.01 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                        y3="1.738776"
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                        z3="-1.917019"/>
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                        z3="1.194164"/>
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                        x3="-0.67553"
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                        z3="2.038554"/>
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                        id="a30"
                        x3="-2.448389"
                        y3="-2.445392"
                        z3="-1.098923"/>
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                        id="a31"
                        x3="2.898558"
                        y3="1.10857"
                        z3="-0.429292"/>
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                        id="a32"
                        x3="1.42065"
                        y3="-2.835989"
                        z3="0.70998"/>
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                        id="a33"
                        x3="-2.282391"
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                        z3="-1.998605"/>
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                        id="a34"
                        x3="-6.214628"
                        y3="0.050841"
                        z3="1.077839"/>
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                        id="a35"
                        x3="-0.461749"
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                        x3="3.78558"
                        y3="-3.637583"
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                        x3="5.717719"
                        y3="-2.06447"
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               <bondArray>
                  <bond atomRefs2="a1 a9" order="S"/>
                  <bond atomRefs2="a2 a6" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a26" order="S"/>
                  <bond atomRefs2="a6 a21" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a27" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a21" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a24" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a22" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a23" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a25" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a25 a40" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">318.2215999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H15N3O3/c23-19(20-15-8-7-13-18(14-15)22(24)25)21(16-9-3-1-4-10-16)17-11-5-2-6-12-17/h1-14,20H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,17,19,18,20,24,16,11,13,12,14,25,15,10,7,8,21,9,5,4,6,1,2,3/E:(1,2)(3,4,5,6)(9,10,11,12)(16,17)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,23.1,24.1,25.1/rA:40O1O1O1NNNC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s2s3;s4;s4;s1s4s5;s5;s7;s8;s7;s8;s10;s10;s11;s12;s13;s14;s6s15;s17s19;s18s20;s16;s21s24;s5;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;s24;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
