<?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-KIMIK2023</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000122902</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">26-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.4095"
                        y3="2.3722"
                        z3="0.3278"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-3.4520"
                        y3="-1.9797"
                        z3="-0.2620"/>
                  <atom elementType="N" id="a3" x3="1.7910" y3="0.9810" z3="0.5001"/>
                  <atom elementType="N"
                        id="a4"
                        x3="-1.4290"
                        y3="-3.5843"
                        z3="-0.1243"/>
                  <atom elementType="N"
                        id="a5"
                        x3="1.8767"
                        y3="-4.8426"
                        z3="0.1785"/>
                  <atom elementType="C"
                        id="a6"
                        x3="-0.4622"
                        y3="0.0068"
                        z3="0.1886"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-1.2565"
                        y3="-1.1313"
                        z3="0.0342"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.9237"
                        y3="-0.1239"
                        z3="0.3387"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-2.5366"
                        y3="1.4752"
                        z3="0.0358"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-3.3309"
                        y3="0.3370"
                        z3="-0.1182"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-1.0732"
                        y3="1.3517"
                        z3="0.1946"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.7199"
                        y3="-1.0078"
                        z3="-0.1246"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-0.6649"
                        y3="-2.4002"
                        z3="0.0293"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.5091"
                        y3="-1.3903"
                        z3="0.3335"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.7166"
                        y3="-2.5260"
                        z3="0.1791"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-3.1280"
                        y3="2.7441"
                        z3="0.0399"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-4.7168"
                        y3="0.4678"
                        z3="-0.2682"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.1336"
                        y3="1.1954"
                        z3="0.1418"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-4.5094"
                        y3="2.8699"
                        z3="-0.1099"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-5.3021"
                        y3="1.7342"
                        z3="-0.2638"/>
                  <atom elementType="C"
                        id="a21"
                        x3="3.9357"
                        y3="2.0490"
                        z3="0.9036"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.6723"
                        y3="0.5565"
                        z3="-0.9779"/>
                  <atom elementType="C"
                        id="a23"
                        x3="1.3584"
                        y3="-3.8077"
                        z3="0.1788"/>
                  <atom elementType="C"
                        id="a24"
                        x3="5.2676"
                        y3="2.2619"
                        z3="0.5481"/>
                  <atom elementType="C"
                        id="a25"
                        x3="5.0042"
                        y3="0.7693"
                        z3="-1.3332"/>
                  <atom elementType="C"
                        id="a26"
                        x3="5.8020"
                        y3="1.6219"
                        z3="-0.5702"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.5800"
                        y3="-1.5143"
                        z3="0.4806"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.3764"
                        y3="1.7539"
                        z3="1.0122"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-2.5343"
                        y3="3.6465"
                        z3="0.1579"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-5.3591"
                        y3="-0.4003"
                        z3="-0.3898"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-4.9677"
                        y3="3.8547"
                        z3="-0.1068"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-6.3773"
                        y3="1.8351"
                        z3="-0.3802"/>
                  <atom elementType="H"
                        id="a33"
                        x3="-0.9862"
                        y3="-4.4928"
                        z3="-0.1261"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-2.4316"
                        y3="-3.5372"
                        z3="-0.2363"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.5319"
                        y3="2.5533"
                        z3="1.7781"/>
                  <atom elementType="H"
                        id="a36"
                        x3="3.0694"
                        y3="-0.0926"
                        z3="-1.6073"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.8888"
                        y3="2.9260"
                        z3="1.1419"/>
                  <atom elementType="H"
                        id="a38"
                        x3="5.4189"
                        y3="0.2758"
                        z3="-2.2075"/>
                  <atom elementType="H"
                        id="a39"
                        x3="6.8387"
                        y3="1.7887"
                        z3="-0.8477"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a4 a34" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
               </bondArray>
               <formula concise="C 21 H 13 N 3 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">326.2435999999998</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/C21H13N3O2/c22-11-12-10-16(24-13-6-2-1-3-7-13)17-18(19(12)23)21(26)15-9-5-4-8-14(15)20(17)25/h1-10,24H,23H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,24,25,19,20,21,22,16,17,14,23,15,18,9,10,8,6,7,13,11,12,5,4,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,25.1,26.1/rA:39O1O1NNN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;s3s6;;s9;s1s6s9;s2s7s10;s4s7;s8;s13s14;s9;s10;s3;s16;s17s19;s18;s18;s5s15;s21;s22;s24s25;s14;s3;s16;s17;s19;s20;s4;s4;s21;s22;s24;s25;s26;/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-20013.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=000122902.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000122902</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">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 3 3 4 4 4 5 6 6 6 7 7 8 9 9 9 10 10 13 14 14 15 16 16 17 17 18 18 19 19 20 21 21 22 22 24 24 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">11 12 8 18 28 13 33 34 23 7 8 11 12 13 14 10 11 16 12 17 15 15 27 23 19 29 20 30 21 22 20 31 32 24 35 25 36 26 37 26 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.2246 1.2245 1.4139 1.406 1.0156 1.4176 1.0107 1.0099 1.1574 1.3964 1.4001 1.4772 1.4772 1.4 1.3952 1.3965 1.4772 1.4 1.4771 1.4001 1.3953 1.3935 1.088 1.4334 1.3952 1.0866 1.3951 1.0867 1.3973 1.3972 1.3935 1.0862 1.0862 1.3949 1.0873 1.3948 1.0867 1.3949 1.0861 1.3948 1.0862 1.0861</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">8 8 18 13 13 33 7 7 8 6 6 12 3 3 6 10 10 11 9 9 12 1 1 6 2 2 7 4 4 7 8 8 15 13 13 14 9 9 19 10 10 20 3 3 21 16 16 20 17 17 19 18 18 24 18 18 25 21 21 26 22 22 26 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">3 3 3 4 4 4 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 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">18 28 28 33 34 34 8 11 11 12 13 13 6 14 14 11 16 16 12 17 17 6 9 9 7 10 10 7 15 15 15 27 27 14 23 23 19 29 29 20 30 30 21 22 22 20 31 31 19 32 32 24 35 35 25 36 36 26 37 37 26 38 38 25 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">132.5176 113.6937 113.7189 120.9903 120.5415 118.4681 119.9209 120.477 119.6021 120.4811 119.9138 119.6051 123.1256 116.8965 119.9778 120.4777 119.9204 119.6019 120.4807 119.9132 119.6061 122.3417 118.6163 119.0419 122.5478 118.4106 119.0416 121.9829 118.0353 119.9818 120.1047 121.0592 118.8073 120.1011 121.5954 118.3035 119.9789 121.4821 118.539 119.9826 121.494 118.5234 120.1572 120.1762 119.6667 120.1062 119.9468 119.9471 120.0988 119.9523 119.9489 120.1607 120.576 119.2633 120.1688 121.559 118.2528 120.007 120.0093 119.9836 120.0056 120.0181 119.9753 119.9913 120.0041 120.0046</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="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A67 A68</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">5 5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">15 15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0033</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">180.0034</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="100">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="100">18 18 28 28 8 8 28 28 33 33 34 34 8 8 11 11 7 7 11 11 7 7 8 8 6 6 13 13 6 6 12 12 3 3 6 6 11 11 16 16 10 10 16 16 10 10 11 11 9 9 17 17 9 9 12 12 4 4 7 7 8 8 27 27 9 9 29 29 10 10 30 30 3 3 22 22 3 3 21 21 16 16 31 31 18 18 35 35 18 18 36 36 21 21 37 37 22 22 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="100">3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="100">8 8 8 8 18 18 18 18 13 13 13 13 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 10 10 10 10 11 11 11 11 16 16 16 16 12 12 12 12 17 17 17 17 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="100">6 14 6 14 21 22 21 22 7 15 7 15 12 13 12 13 3 14 3 14 1 9 1 9 2 10 2 10 4 15 4 15 15 27 15 27 12 17 12 17 1 6 1 6 19 29 19 29 2 7 2 7 20 30 20 30 14 23 14 23 13 23 13 23 20 31 20 31 19 32 19 32 24 35 24 35 25 36 25 36 17 32 17 32 26 37 26 37 26 38 26 38 25 39 25 39 24 39 24 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="100">-149.9519 30.0599 33.3419 -146.6463 -150.061 29.9627 26.6446 -153.3318 179.9692 -0.0539 0.0748 -179.9483 179.9772 -0.0278 -0.04 179.955 -179.9723 0.0156 0.0448 -179.9674 179.9846 0.0395 -0.0325 -179.9777 -179.9699 0.0216 0.0351 -179.9734 -179.9994 0.0242 -0.0043 -179.9807 179.989 1.966 0.0004 -178.0226 0.0025 -179.9818 179.9882 0.0039 -179.9675 -0.0203 0.0467 179.994 -0.0053 -179.9996 179.9805 -0.0138 179.9894 -0.0025 -0.0263 179.9819 0.008 179.9999 -179.9765 0.0154 -179.9856 0.0402 -0.0082 -179.9825 -0.0041 179.971 178.0632 -1.9617 -0.0051 -179.9903 179.9894 0.0042 -0.0184 -179.9997 179.9894 0.0081 -179.9908 0.0594 -0.0144 -179.9642 180.0 1.6333 0.0235 -178.3431 0.017 179.9983 -179.9978 -0.0165 -0.0075 179.9914 179.943 -0.0581 -0.0107 -179.6475 178.4093 -1.2275 0.0203 179.9213 -179.9786 -0.0777 -0.0112 -179.9122 179.6257 -0.2752</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="100">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">220</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">234</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">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 16653 NPrTT= 87321 LenC2= 13953 LenP2D= 44186.</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= 286 RedAO= T EigKep= 1.11D-04 NBF= 286</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286</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 12 out of a maximum of 220</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="111">0.00438 0.01056 0.01252 0.01459 0.01491 0.01621 0.01636 0.01674 0.01736 0.01760 0.01826 0.01867 0.01897 0.01953 0.02020 0.02062 0.02105 0.02119 0.02121 0.02122 0.02139 0.02143 0.02147 0.02154 0.02156 0.02157 0.02157 0.02158 0.02160 0.02160 0.02165 0.02172 0.02797 0.03136 0.06091 0.06718 0.09195 0.13979 0.15000 0.15819 0.15994 0.15997 0.15999 0.16000 0.16000 0.16000 0.16001 0.16021 0.16041 0.16339 0.21347 0.21640 0.22000 0.22012 0.22555 0.22772 0.23420 0.23564 0.24047 0.24493 0.24572 0.24990 0.24993 0.25003 0.25115 0.25260 0.27817 0.30003 0.32330 0.33235 0.34666 0.35118 0.35127 0.35168 0.35201 0.35246 0.35252 0.35257 0.35266 0.35274 0.35338 0.36964 0.37996 0.40409 0.40737 0.41751 0.41915 0.42118 0.42260 0.42871 0.43513 0.44640 0.44873 0.45300 0.45588 0.45663 0.45856 0.46018 0.46056 0.46065 0.46198 0.46355 0.46496 0.46570 0.46841 0.49158 0.58682 0.79562 0.84056 0.91893 1.25775</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.19190801D-07.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00168943 0.00000236 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000109 0.00000039 0.00000039</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="210">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 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="210">2.45927 2.45085 2.61917 2.68325 1.98884 2.58420 1.92789 1.96234 2.26249 2.73166 2.73218 2.78003 2.78238 2.71878 2.70432 2.69190 2.79637 2.68226 2.80249 2.68061 2.74350 2.64018 2.06409 2.71368 2.65848 2.06732 2.65928 2.06740 2.68798 2.68916 2.68495 2.06975 2.06978 2.66368 2.07074 2.66620 2.06872 2.67443 2.07022 2.67256 2.07041 2.06911 2.24668 1.94814 2.08597 2.10874 2.01878 2.15556 2.09745 2.09741 2.08830 2.10799 2.10023 2.07496 2.09635 2.11704 2.06853 2.10666 2.08970 2.08682 2.10784 2.08940 2.08593 2.12504 2.08123 2.07689 2.13159 2.08281 2.06878 2.12830 2.09427 2.06048 2.11966 2.08705 2.07573 2.11789 2.06837 2.09690 2.09750 2.06174 2.12394 2.09793 2.06073 2.12453 2.05443 2.14752 2.07917 2.09592 2.09445 2.09281 2.09591 2.09448 2.09279 2.10012 2.08059 2.10242 2.09544 2.09837 2.08818 2.10265 2.08510 2.09540 2.10636 2.08164 2.09501 2.08226 2.10044 2.10042 3.10613 3.14485 -2.95384 0.24260 0.11210 -2.97464 -2.57990 0.63132 0.64253 -2.42944 -3.12894 -0.00507 -0.00186 3.12202 -3.11225 0.02397 0.03625 -3.11072 3.13100 -0.06393 -0.01746 3.07079 3.08856 -0.04578 -0.04617 3.10268 3.13104 -0.00747 -0.00526 3.13942 -3.13055 0.02843 0.00577 -3.11843 3.13953 0.03988 0.05194 -3.04770 0.00137 3.13812 -3.13577 0.00097 -3.10741 0.02712 0.02975 -3.11892 -0.00307 3.13908 -3.14027 0.00188 3.13311 -0.01147 -0.00364 3.13496 0.00155 -3.13954 3.13836 -0.00273 3.11710 -0.03140 -0.04153 3.09316 0.00098 -3.13360 3.10089 -0.03369 0.00264 -3.13957 -3.13953 0.00145 -0.00200 3.14042 3.13907 -0.00169 -3.09329 0.06004 -0.01851 3.13482 3.09947 0.01062 0.02843 -3.06042 -0.00010 3.14067 -3.14107 -0.00031 -0.00454 -3.13790 3.12517 -0.00819 -0.01553 -3.13645 3.07363 -0.04729 0.01768 -3.13548 -3.13220 -0.00217 -0.00762 -3.13765 3.11313 -0.01689</array>
                        <array dataType="xsd:double" dictRef="cc:deriv" size="210">-0.00030 0.00007 0.00002 -0.00006 0.00005 -0.00006 -0.00002 0.00003 -0.00025 -0.00012 -0.00002 -0.00002 -0.00002 -0.00003 -0.00008 -0.00007 -0.00007 0.00001 -0.00007 0.00002 -0.00002 -0.00012 0.00002 0.00004 -0.00010 -0.00001 -0.00010 -0.00001 -0.00006 -0.00013 -0.00003 -0.00003 -0.00002 -0.00002 -0.00003 -0.00005 -0.00001 -0.00005 -0.00003 -0.00004 -0.00002 -0.00003 -0.00009 0.00010 -0.00001 0.00003 -0.00007 0.00004 0.00001 -0.00004 0.00003 -0.00001 -0.00003 0.00004 0.00014 -0.00014 0.00000 -0.00001 0.00000 0.00001 -0.00004 -0.00001 0.00005 -0.00003 -0.00002 0.00005 0.00006 -0.00010 0.00005 -0.00001 -0.00003 0.00003 0.00002 -0.00002 0.00000 -0.00003 -0.00006 0.00010 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00003 -0.00008 0.00005 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00000 0.00002 -0.00003 0.00001 0.00002 0.00002 0.00000 -0.00001 0.00001 0.00002 -0.00002 -0.00005 0.00001 0.00001 -0.00003 -0.00004 -0.00008 -0.00004 -0.00007 0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00004 0.00001 -0.00005 -0.00008 0.00006 -0.00009 0.00005 -0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00001 -0.00001 -0.00003 0.00002 0.00001 0.00002 0.00001 -0.00002 0.00004 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00007 -0.00006 0.00008 -0.00006 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.linear" size="210">0.00000 0.00003 0.00002 -0.00028 0.00025 -0.00009 -0.00002 0.00000 -0.00014 -0.00008 -0.00011 0.00002 -0.00001 -0.00019 -0.00005 0.00004 0.00000 0.00000 -0.00003 0.00000 -0.00014 0.00004 0.00000 0.00006 -0.00002 -0.00002 -0.00002 -0.00002 0.00012 -0.00008 0.00002 0.00000 0.00000 -0.00007 0.00001 0.00010 -0.00002 0.00007 -0.00002 -0.00008 0.00000 0.00001 0.00046 -0.00001 -0.00048 -0.00001 -0.00013 0.00014 -0.00005 -0.00002 0.00008 -0.00001 0.00000 0.00001 0.00006 -0.00008 0.00004 -0.00001 0.00001 0.00000 -0.00007 0.00002 0.00004 0.00006 -0.00008 0.00003 -0.00008 0.00000 0.00007 -0.00023 0.00010 0.00013 0.00000 0.00003 -0.00002 -0.00012 0.00008 0.00004 -0.00004 0.00014 -0.00010 -0.00004 0.00014 -0.00010 -0.00011 0.00016 -0.00005 0.00003 0.00002 -0.00005 0.00002 0.00002 -0.00004 0.00005 -0.00003 -0.00002 0.00001 0.00025 -0.00027 -0.00002 0.00003 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00006 0.00038 0.00072 0.00027 0.00029 -0.00015 -0.00250 -0.00252 -0.00207 -0.00209 0.00010 -0.00009 -0.00028 -0.00047 -0.00020 0.00000 0.00000 0.00019 -0.00039 0.00003 -0.00059 -0.00016 -0.00005 -0.00039 0.00014 -0.00020 -0.00101 0.00035 -0.00120 0.00016 -0.00028 -0.00010 -0.00009 0.00009 0.00049 0.00008 0.00005 -0.00035 -0.00008 -0.00021 0.00032 0.00019 0.00010 0.00043 -0.00030 0.00003 -0.00016 -0.00013 0.00024 0.00026 0.00101 -0.00031 0.00114 -0.00018 -0.00009 -0.00002 -0.00021 -0.00015 0.00037 0.00032 0.00018 0.00013 -0.00016 -0.00011 0.00024 0.00029 0.00002 0.00003 -0.00001 0.00000 -0.00005 0.00001 -0.00012 -0.00006 -0.00002 -0.00029 0.00001 -0.00027 0.00003 0.00025 0.00001 0.00023 0.00009 0.00003 0.00008 0.00002 -0.00011 -0.00004 0.00016 0.00024 0.00007 0.00002 -0.00013 -0.00018 0.00020 0.00008 0.00013 0.00001 -0.00018 -0.00006 -0.00012 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:delta.quad" size="210">-0.00030 0.00006 0.00001 0.00035 -0.00033 0.00018 -0.00001 0.00016 0.00008 -0.00007 0.00023 -0.00008 -0.00001 0.00043 -0.00007 -0.00025 -0.00028 0.00002 -0.00020 0.00004 0.00022 -0.00036 0.00001 -0.00003 -0.00019 0.00002 -0.00019 0.00001 -0.00028 -0.00009 -0.00013 -0.00008 -0.00008 0.00002 -0.00010 -0.00032 -0.00002 -0.00023 -0.00005 0.00002 -0.00005 -0.00010 -0.00058 -0.00001 0.00047 0.00015 -0.00016 0.00001 0.00018 -0.00016 -0.00001 -0.00010 -0.00016 0.00027 0.00028 -0.00016 -0.00012 -0.00008 0.00002 0.00007 -0.00003 -0.00007 0.00010 -0.00019 0.00000 0.00020 0.00045 -0.00058 0.00012 0.00061 -0.00046 -0.00015 0.00009 -0.00006 -0.00006 0.00016 -0.00047 0.00031 0.00002 -0.00028 0.00026 0.00005 -0.00033 0.00029 -0.00001 -0.00010 0.00016 -0.00002 -0.00005 0.00007 0.00001 -0.00005 0.00005 -0.00004 0.00002 0.00002 -0.00013 -0.00029 0.00044 -0.00008 -0.00005 0.00012 0.00007 -0.00004 -0.00003 0.00003 0.00007 -0.00010 -0.00221 -0.00062 -0.00013 -0.00018 -0.00201 -0.00206 0.00178 0.00101 0.00381 0.00304 -0.00015 0.00018 -0.00053 -0.00019 0.00036 0.00015 -0.00053 -0.00074 0.00004 0.00008 0.00092 0.00096 0.00104 -0.00122 0.00016 -0.00210 -0.00131 0.00228 -0.00110 0.00248 0.00041 0.00009 0.00020 -0.00012 -0.00051 0.00032 -0.00057 0.00027 0.00061 0.00066 -0.00007 -0.00002 -0.00102 0.00118 -0.00034 0.00186 -0.00012 -0.00007 -0.00079 -0.00075 0.00116 -0.00232 0.00110 -0.00237 0.00013 0.00018 0.00018 0.00023 -0.00091 -0.00055 -0.00058 -0.00023 0.00083 0.00048 0.00000 -0.00035 0.00014 0.00032 0.00010 0.00028 -0.00011 -0.00001 -0.00016 -0.00006 -0.00055 -0.00005 0.00018 0.00067 0.00057 0.00018 -0.00020 -0.00059 -0.00003 -0.00013 -0.00021 -0.00031 0.00004 -0.00013 -0.00047 -0.00063 0.00001 -0.00009 0.00037 0.00027 -0.00023 -0.00004 -0.00006 0.00013 0.00021 0.00002 0.00031 0.00012</array>
                        <array dataType="xsd:double" dictRef="cc:delta.total" size="210">-0.00030 0.00009 0.00003 0.00008 -0.00008 0.00009 -0.00002 0.00016 -0.00007 -0.00015 0.00012 -0.00006 -0.00002 0.00025 -0.00012 -0.00021 -0.00028 0.00002 -0.00023 0.00004 0.00008 -0.00033 0.00001 0.00003 -0.00021 -0.00001 -0.00021 -0.00001 -0.00016 -0.00017 -0.00011 -0.00008 -0.00008 -0.00004 -0.00009 -0.00021 -0.00005 -0.00016 -0.00007 -0.00006 -0.00005 -0.00009 -0.00013 -0.00002 0.00000 0.00013 -0.00029 0.00014 0.00013 -0.00018 0.00006 -0.00012 -0.00016 0.00028 0.00034 -0.00024 -0.00008 -0.00009 0.00003 0.00007 -0.00009 -0.00005 0.00014 -0.00014 -0.00008 0.00023 0.00037 -0.00058 0.00019 0.00039 -0.00036 -0.00002 0.00009 -0.00003 -0.00008 0.00004 -0.00039 0.00035 -0.00002 -0.00014 0.00016 0.00000 -0.00019 0.00019 -0.00012 0.00007 0.00010 0.00000 -0.00003 0.00002 0.00003 -0.00004 0.00001 0.00001 -0.00001 0.00000 -0.00012 -0.00004 0.00017 -0.00009 -0.00001 0.00011 0.00009 -0.00004 -0.00005 0.00001 0.00009 -0.00011 -0.00214 -0.00023 0.00058 0.00009 -0.00172 -0.00221 -0.00073 -0.00152 0.00174 0.00094 -0.00005 0.00009 -0.00081 -0.00066 0.00016 0.00015 -0.00053 -0.00055 -0.00036 0.00011 0.00033 0.00080 0.00099 -0.00161 0.00030 -0.00230 -0.00232 0.00263 -0.00230 0.00264 0.00013 -0.00001 0.00011 -0.00003 -0.00003 0.00040 -0.00052 -0.00009 0.00053 0.00046 0.00025 0.00017 -0.00092 0.00161 -0.00064 0.00189 -0.00028 -0.00021 -0.00056 -0.00049 0.00216 -0.00264 0.00224 -0.00256 0.00005 0.00016 -0.00003 0.00009 -0.00054 -0.00024 -0.00040 -0.00010 0.00067 0.00037 0.00024 -0.00006 0.00016 0.00035 0.00009 0.00027 -0.00016 0.00000 -0.00028 -0.00012 -0.00057 -0.00035 0.00019 0.00041 0.00060 0.00043 -0.00019 -0.00036 0.00005 -0.00010 -0.00013 -0.00029 -0.00008 -0.00018 -0.00030 -0.00040 0.00008 -0.00008 0.00025 0.00009 -0.00003 0.00004 0.00006 0.00013 0.00003 -0.00004 0.00019 0.00012</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="210">2.45897 2.45094 2.61920 2.68332 1.98876 2.58429 1.92787 1.96250 2.26242 2.73151 2.73230 2.77997 2.78236 2.71903 2.70419 2.69169 2.79609 2.68228 2.80225 2.68065 2.74357 2.63986 2.06410 2.71371 2.65827 2.06731 2.65906 2.06739 2.68782 2.68900 2.68484 2.06967 2.06971 2.66363 2.07065 2.66599 2.06868 2.67426 2.07015 2.67251 2.07036 2.06901 2.24656 1.94813 2.08597 2.10888 2.01849 2.15571 2.09758 2.09723 2.08837 2.10787 2.10007 2.07523 2.09668 2.11680 2.06846 2.10657 2.08973 2.08688 2.10775 2.08936 2.08607 2.12491 2.08115 2.07712 2.13196 2.08223 2.06897 2.12869 2.09391 2.06046 2.11976 2.08702 2.07565 2.11794 2.06798 2.09725 2.09748 2.06160 2.12410 2.09793 2.06054 2.12471 2.05431 2.14759 2.07927 2.09592 2.09442 2.09284 2.09594 2.09444 2.09280 2.10013 2.08058 2.10242 2.09532 2.09833 2.08835 2.10256 2.08508 2.09551 2.10645 2.08159 2.09496 2.08227 2.10054 2.10032 3.10398 3.14462 -2.95326 0.24270 0.11038 -2.97685 -2.58062 0.62980 0.64426 -2.42850 -3.12900 -0.00498 -0.00267 3.12135 -3.11209 0.02412 0.03572 -3.11126 3.13065 -0.06382 -0.01712 3.07159 3.08955 -0.04739 -0.04587 3.10038 3.12873 -0.00484 -0.00756 -3.14112 -3.13042 0.02842 0.00588 -3.11846 3.13950 0.04029 0.05142 -3.04779 0.00191 3.13858 -3.13552 0.00115 -3.10833 0.02873 0.02911 -3.11702 -0.00335 3.13887 -3.14082 0.00140 3.13527 -0.01411 -0.00140 3.13240 0.00160 -3.13938 3.13833 -0.00265 3.11656 -0.03163 -0.04192 3.09307 0.00165 -3.13323 3.10113 -0.03375 0.00280 -3.13922 -3.13944 0.00172 -0.00216 3.14041 3.13879 -0.00182 -3.09387 0.05969 -0.01832 3.13523 3.10007 0.01105 0.02825 -3.06078 -0.00004 3.14057 -3.14120 -0.00059 -0.00462 -3.13808 3.12486 -0.00859 -0.01545 -3.13653 3.07387 -0.04720 0.01765 -3.13544 -3.13213 -0.00204 -0.00759 -3.13769 3.11332 -0.01677</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">0.000300 0.000048 0.008698 0.001689</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">-1.445122e-06</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 3 3 4 4 4 5 6 6 6 7 7 8 9 9 9 10 10 13 14 14 15 16 16 17 17 18 18 19 19 20 21 21 22 22 24 24 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="42">11 12 8 18 28 13 33 34 23 7 8 11 12 13 14 10 11 16 12 17 15 15 27 23 19 29 20 30 21 22 20 31 32 24 35 25 36 26 37 26 38 39</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="42">1.3014 1.2969 1.386 1.4199 1.0524 1.3675 1.0202 1.0384 1.1973 1.4455 1.4458 1.4711 1.4724 1.4387 1.4311 1.4245 1.4798 1.4194 1.483 1.4185 1.4518 1.3971 1.0923 1.436 1.4068 1.094 1.4072 1.094 1.4224 1.423 1.4208 1.0953 1.0953 1.4096 1.0958 1.4109 1.0947 1.4152 1.0955 1.4143 1.0956 1.0949</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="42">-DE/DX =   -0.0003|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0002|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-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 =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</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">8 8 18 13 13 33 7 7 8 6 6 12 3 3 6 10 10 11 9 9 12 1 1 6 2 2 7 4 4 7 8 8 15 13 13 14 9 9 19 10 10 20 3 3 21 16 16 20 17 17 19 18 18 24 18 18 25 21 21 26 22 22 26 24 24 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="66">3 3 3 4 4 4 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 24 24 24 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="66">18 28 28 33 34 34 8 11 11 12 13 13 6 14 14 11 16 16 12 17 17 6 9 9 7 10 10 7 15 15 15 27 27 14 23 23 19 29 29 20 30 30 21 22 22 20 31 31 19 32 32 24 35 35 25 36 36 26 37 37 26 38 38 25 39 39</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="66">128.7255 111.6205 119.5173 120.8222 115.6676 123.5046 120.1751 120.1727 119.6511 120.7787 120.3343 118.8862 120.1118 121.2975 118.5181 120.7025 119.7312 119.5658 120.7703 119.714 119.5151 121.7561 119.2456 118.997 122.1313 119.3363 118.5322 121.9427 119.9927 118.057 121.4478 119.5791 118.9304 121.3464 118.5091 120.1434 120.1779 118.1291 121.693 120.2025 118.071 121.7264 117.7104 123.0441 119.1276 120.0873 120.0033 119.9094 120.0868 120.0049 119.9082 120.3279 119.209 120.4597 120.06 120.2278 119.6437 120.4731 119.4674 120.0578 120.6853 119.269 120.035 119.3046 120.3466 120.3455</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="66">-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 =    0.0001|-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 =    0.0001|-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 =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A67</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">5</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">23</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">15</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">33</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">177.968</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="99">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="99">18 18 28 28 8 8 28 28 33 33 34 34 8 8 11 11 7 7 11 11 7 7 8 8 6 6 13 13 6 6 12 12 3 3 6 6 11 11 16 16 10 10 16 16 10 10 11 11 9 9 17 17 9 9 12 12 4 4 7 7 8 8 27 27 9 9 29 29 10 10 30 30 3 3 22 22 3 3 21 21 16 16 31 31 18 18 35 35 18 18 36 36 21 21 37 37 22 22 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="99">3 3 3 3 3 3 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="99">8 8 8 8 18 18 18 18 13 13 13 13 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 10 10 10 10 11 11 11 11 16 16 16 16 12 12 12 12 17 17 17 17 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="99">6 14 6 14 21 22 21 22 7 15 7 15 12 13 12 13 3 14 3 14 1 9 1 9 2 10 2 10 4 15 4 15 15 27 15 27 12 17 12 17 1 6 1 6 19 29 19 29 2 7 2 7 20 30 20 30 14 23 14 23 13 23 13 23 20 31 20 31 19 32 19 32 24 35 24 35 25 36 25 36 17 32 17 32 26 37 26 37 26 38 26 38 25 39 25 39 24 39 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="99">-169.2428 13.9002 6.4226 -170.4344 -147.8171 36.1718 36.8142 -139.1969 -179.2753 -0.2903 -0.1066 178.8784 -178.3187 1.3736 2.0768 -178.2309 179.3933 -3.6631 -1.0001 175.9435 176.9612 -2.6231 -2.6454 177.7704 179.3956 -0.4279 -0.3011 -180.1246 -179.3674 1.6288 0.3307 -178.6731 179.8819 2.2852 2.9761 -174.6206 0.0787 179.8009 -179.6664 0.0558 -178.0412 1.5537 1.7043 -178.7008 -0.1759 179.856 -179.924 0.108 179.5141 -0.6574 -0.2087 179.6198 0.0891 -179.8824 179.8148 -0.1566 178.5968 -1.7989 -2.3792 177.2251 0.056 -179.542 177.6678 -1.9301 0.1512 -179.8841 -179.8818 0.0828 -0.1147 179.9325 179.8557 -0.0971 -177.2327 3.4398 -1.0603 179.6122 177.5864 0.6083 1.6292 -175.3489 -0.0056 179.9472 -179.9703 -0.0175 -0.2603 -179.7884 179.0588 -0.4694 -0.8899 -179.7052 176.1058 -2.7094 1.0128 -179.6499 -179.4618 -0.1245 -0.4368 -179.7742 178.3694</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="99">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =   -0.0001|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =   -0.0001|-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|-DE/DX =    0.0|-DE/DX =    0.0|-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="-0.4095"
                                 y3="2.3722"
                                 z3="0.3278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.4520"
                                 y3="-1.9797"
                                 z3="-0.2620">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a3" x3="1.7910" y3="0.9810" z3="0.5001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.4290"
                                 y3="-3.5843"
                                 z3="-0.1243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.8767"
                                 y3="-4.8426"
                                 z3="0.1785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.4622"
                                 y3="0.0068"
                                 z3="0.1886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.2565"
                                 y3="-1.1313"
                                 z3="0.0342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.9237"
                                 y3="-0.1239"
                                 z3="0.3387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.5366"
                                 y3="1.4752"
                                 z3="0.0358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.3309"
                                 y3="0.3370"
                                 z3="-0.1182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.0732"
                                 y3="1.3517"
                                 z3="0.1946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.7199"
                                 y3="-1.0078"
                                 z3="-0.1246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.6649"
                                 y3="-2.4002"
                                 z3="0.0293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.5091"
                                 y3="-1.3903"
                                 z3="0.3335">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.7166"
                                 y3="-2.5260"
                                 z3="0.1791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.1280"
                                 y3="2.7441"
                                 z3="0.0399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.7168"
                                 y3="0.4678"
                                 z3="-0.2682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.1336"
                                 y3="1.1954"
                                 z3="0.1418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.5094"
                                 y3="2.8699"
                                 z3="-0.1099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.3021"
                                 y3="1.7342"
                                 z3="-0.2638">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.9357"
                                 y3="2.0490"
                                 z3="0.9036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.6723"
                                 y3="0.5565"
                                 z3="-0.9779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.3584"
                                 y3="-3.8077"
                                 z3="0.1788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.2676"
                                 y3="2.2619"
                                 z3="0.5481">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.0042"
                                 y3="0.7693"
                                 z3="-1.3332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.8020"
                                 y3="1.6219"
                                 z3="-0.5702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.5800"
                                 y3="-1.5143"
                                 z3="0.4806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.3764"
                                 y3="1.7539"
                                 z3="1.0122">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.5343"
                                 y3="3.6465"
                                 z3="0.1579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.3591"
                                 y3="-0.4003"
                                 z3="-0.3898">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.9677"
                                 y3="3.8547"
                                 z3="-0.1068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.3773"
                                 y3="1.8351"
                                 z3="-0.3802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.9862"
                                 y3="-4.4928"
                                 z3="-0.1261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.4316"
                                 y3="-3.5372"
                                 z3="-0.2363">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.5319"
                                 y3="2.5533"
                                 z3="1.7781">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.0694"
                                 y3="-0.0926"
                                 z3="-1.6073">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.8888"
                                 y3="2.9260"
                                 z3="1.1419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.4189"
                                 y3="0.2758"
                                 z3="-2.2075">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="6.8387"
                                 y3="1.7887"
                                 z3="-0.8477">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a4 a34" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a38" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 13 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">326.2435999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H13N3O2/c22-11-12-10-16(24-13-6-2-1-3-7-13)17-18(19(12)23)21(26)15-9-5-4-8-14(15)20(17)25/h1-10,24H,23H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,24,25,19,20,21,22,16,17,14,23,15,18,9,10,8,6,7,13,11,12,5,4,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,25.1,26.1/rA:39O1O1NNN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;s3s6;;s9;s1s6s9;s2s7s10;s4s7;s8;s13s14;s9;s10;s3;s16;s17s19;s18;s18;s5s15;s21;s22;s24s25;s14;s3;s16;s17;s19;s20;s4;s4;s21;s22;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 5.342631 0.000000 2.609085 6.069233 0.000000 6.060006 2.585775 5.621409 0.000000 7.569831 6.065087 5.833103 3.550022 0.000000 2.370078 3.617752 2.474471 3.732105 5.383980 0.000000 3.616369 2.372285 3.737129 2.464161 4.859168 1.396432 0.000000 2.829851 4.790781 1.413882 4.209980 4.816638 1.400118 2.420919 0.000000 2.326892 3.586499 4.380403 5.181790 7.707929 2.546111 2.903877 3.823944 0.000000 3.588249 2.324315 5.199124 4.358194 7.350876 2.903894 2.546029 4.303813 1.396470 0.000000 1.224606 4.118907 2.904202 4.959071 6.860869 1.477198 2.494918 2.487121 1.477163 2.494929 0.000000 4.119104 1.224516 4.969285 2.881801 5.993855 2.494938 1.477163 3.777797 2.494918 1.477108 2.894952 0.000000 4.788542 2.833655 4.205426 1.417581 3.528074 2.420767 1.400043 2.793013 4.303723 3.823817 3.777669 2.487064 0.000000 4.223442 5.031354 2.393802 3.695355 3.475274 2.420518 2.793780 1.395166 4.966629 5.158798 3.769102 4.270902 2.416343 0.000000 5.028178 4.227321 3.681905 2.411566 2.590843 2.793696 2.420601 2.416288 5.158822 4.966630 4.270853 3.769177 1.395281 1.393453 0.000000 2.758884 4.744513 5.245652 6.554556 9.089788 3.823796 4.303634 4.973025 1.399956 2.420805 2.486949 3.777613 5.703578 6.219498 6.524897 0.000000 4.747082 2.754998 6.573060 5.220139 8.477861 4.303813 3.823904 5.703830 2.420856 1.400117 3.777735 2.487092 4.973110 6.525060 6.219707 2.792983 0.000000 3.738049 7.322188 1.406030 6.613143 6.167543 3.787445 4.969717 2.581275 5.678089 6.526424 4.210034 6.260074 5.231596 3.059672 4.437578 6.451084 7.894700 0.000000 4.153127 4.965868 6.605686 7.151627 10.017390 4.966515 5.158655 6.219538 2.420404 2.793656 3.768968 4.270724 6.524838 7.387033 7.517336 1.395182 2.416228 7.828330 0.000000 4.969363 4.149208 7.173766 6.580791 9.746030 5.158799 4.966566 6.525039 2.793713 2.420536 4.270835 3.769045 6.219549 7.517427 7.387166 2.416370 1.395122 8.462615 1.393511 0.000000 4.395084 8.495126 2.429645 7.846697 7.229066 4.901360 6.150537 3.756694 6.555379 7.535151 5.106661 7.395825 6.459512 4.247609 5.640756 7.150175 8.873504 1.397260 8.545219 9.316591 0.000000 4.654322 7.596083 2.429809 6.625566 5.806180 4.330933 5.307173 3.122688 6.357833 7.059184 4.952461 6.635916 5.344888 3.192058 4.424547 7.215649 8.419533 1.397183 8.546664 9.079470 2.415984 0.000000 6.429528 5.164866 4.818924 2.812717 1.157434 4.226712 3.744560 3.712804 6.565098 6.265483 5.703713 4.956210 2.469241 2.427028 1.433409 7.941861 7.442296 5.308834 8.894086 8.675875 6.439623 5.073296 0.000000 5.682443 9.730306 3.705369 8.914854 7.880909 6.168089 7.371688 4.960379 7.860463 8.836481 6.415541 8.656998 7.562995 5.245087 6.616022 8.424778 10.177101 2.420012 9.817961 10.613963 1.394871 2.789632 7.228988 0.000000 5.885266 8.956103 3.705464 7.861382 6.599994 5.725278 6.684192 4.499282 7.696501 8.434275 6.293501 8.017513 6.636327 4.433676 5.615120 8.480443 9.783812 2.419986 9.819245 10.406463 2.789731 1.394804 6.043751 2.415890 0.000000 6.320766 9.934940 4.200526 8.921362 7.599888 6.513411 7.600515 5.260392 8.361878 9.233912 6.922883 8.929539 7.639207 5.321561 6.605136 9.020890 10.586232 2.794495 10.396843 11.108894 2.416108 2.415972 7.056000 1.394912 1.394841 0.000000 4.905644 6.095332 2.617140 4.552240 3.415183 3.413794 3.881326 2.167182 5.942605 6.222910 4.652056 5.358335 3.393798 1.088045 2.141658 7.135086 7.598205 2.786348 8.356404 8.557709 3.835878 2.758361 2.615927 4.635454 3.792288 4.617490 0.000000 2.010009 6.235126 1.015635 6.136634 6.667771 2.666669 4.026540 2.045647 4.042598 5.044213 2.613575 5.069416 4.731759 3.219353 4.409868 4.713330 6.357717 2.038939 6.094851 6.799333 2.578545 3.265796 5.623724 3.951568 4.430719 4.701845 3.523121 0.000000 2.483441 5.715996 5.092172 7.320232 9.566722 4.188312 4.947267 5.119216 2.174732 3.415200 2.720711 4.666558 6.330385 6.461368 6.976285 1.086614 3.879304 6.175212 2.139122 3.390492 6.705891 7.025669 8.409438 7.933411 8.205525 8.609473 7.272830 4.427792 0.000000 5.718413 2.479489 7.336473 5.064981 8.509630 4.947717 4.188731 6.330931 3.415427 2.175080 4.666901 2.721170 5.119644 6.976778 6.461918 3.879394 1.086708 8.657645 3.390360 2.138975 9.698725 9.100962 7.553707 10.995168 10.471674 11.344249 8.063988 7.209240 4.965487 0.000000 4.812886 6.030063 7.369295 8.237805 11.071144 5.932379 6.217160 7.122943 3.404791 3.879879 4.639287 5.356942 7.593180 8.345827 8.550224 2.153938 3.400014 8.530225 1.086223 2.152439 9.140678 9.289055 9.940497 10.379175 10.510116 11.008477 9.281109 6.775923 2.456593 4.282325 0.000000 6.033604 4.808747 8.259875 7.343096 10.631667 6.217284 5.932440 7.593359 3.879892 3.404923 5.357009 4.639395 7.122989 8.550314 8.345983 3.400105 2.153907 9.546671 2.152423 1.086179 10.394800 10.148228 9.591388 11.689636 11.470949 12.182648 9.601702 7.878149 4.282449 2.456387 2.478004 0.000000 6.904117 3.523395 6.169883 1.010667 2.900231 4.540926 3.376158 4.790725 6.168223 5.368859 5.853939 3.892421 2.122818 4.007900 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3.875758 2.135756 3.388538 2.572950 3.624582 6.964069 8.521537 9.078968 9.719153 6.164706 6.633695 4.321531 0.000000 6.374797 10.643654 4.581146 9.876106 8.796376 7.054482 8.291200 5.882112 8.620652 9.658863 7.200364 9.549268 8.518055 6.202075 7.576473 9.085713 10.977699 3.403866 10.473429 11.341632 2.154186 3.875688 8.172809 1.086056 3.399999 2.153949 5.576893 4.663946 8.510934 11.829016 10.967467 12.408226 10.193726 10.625509 2.469541 4.961760 0.000000 6.692749 9.357623 4.581491 8.132271 6.666198 6.356178 7.180955 5.181671 8.352301 8.995995 7.005356 8.498598 7.012622 4.951677 5.971396 9.175664 10.321345 3.404037 10.473797 10.992941 3.875960 2.154372 6.233543 3.400120 1.086241 2.153950 4.299964 5.375226 8.956011 10.951093 11.184942 12.038305 8.252095 8.947343 4.963142 2.452776 4.296841 0.000000 7.366049 10.974625 5.286608 9.886723 8.345578 7.586318 8.650804 6.328729 9.422054 10.298561 7.992216 9.985495 8.638288 6.317113 7.559832 10.051653 11.645178 3.880577 11.423341 12.154955 3.400326 3.400200 7.899815 2.154189 2.154130 1.086083 5.550740 5.770369 9.608110 12.401118 12.008679 13.224347 10.060169 10.708757 4.291196 4.280643 2.480780 2.480676 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3044049 0.1435822 0.1006023</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="83">-9.99791 -9.99718 -9.98697 -9.97588 -9.96597 -9.96080 -9.95696 -9.94304 -9.93981 -9.93715 -9.92956 -9.92910 -9.92342 -9.92304 -9.92017 -9.92011 -9.91051 -9.90943 -9.90928 -9.90707 -9.90292 -0.99248 -0.99010 -0.89022 -0.87633 -0.86010 -0.81777 -0.80723 -0.78287 -0.76017 -0.72129 -0.71086 -0.70512 -0.68953 -0.67103 -0.64736 -0.62336 -0.60269 -0.58045 -0.56542 -0.56427 -0.53636 -0.52849 -0.52522 -0.50013 -0.48788 -0.48397 -0.46723 -0.45073 -0.44607 -0.44388 -0.43237 -0.42320 -0.41674 -0.40649 -0.40116 -0.39855 -0.39498 -0.38909 -0.38558 -0.38257 -0.37892 -0.37764 -0.37112 -0.35541 -0.34370 -0.33467 -0.32733 -0.32559 -0.32269 -0.31947 -0.31680 -0.31529 -0.31289 -0.27404 -0.26386 -0.25295 -0.24715 -0.23654 -0.22976 -0.22265 -0.21369 -0.17813</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="198">-0.13701 -0.09137 -0.07595 -0.05036 -0.04252 -0.02879 -0.02090 -0.00956 0.01345 0.04631 0.05870 0.07864 0.08963 0.09242 0.09634 0.10066 0.10758 0.11895 0.12517 0.13048 0.13330 0.13621 0.14218 0.14566 0.15407 0.15581 0.15926 0.16102 0.17339 0.18712 0.18991 0.19618 0.19775 0.20591 0.21374 0.21855 0.22267 0.22743 0.23260 0.24142 0.24828 0.25162 0.25607 0.26325 0.27339 0.27517 0.27751 0.28151 0.28161 0.28575 0.29172 0.29831 0.30566 0.31145 0.31728 0.32110 0.32442 0.32891 0.33311 0.34054 0.34668 0.35172 0.35365 0.35590 0.35893 0.36393 0.36850 0.37101 0.37373 0.37830 0.38047 0.38289 0.38775 0.39070 0.39186 0.39660 0.39891 0.40794 0.40892 0.41164 0.42402 0.42665 0.44068 0.44614 0.44731 0.45750 0.45820 0.46166 0.48195 0.48462 0.48934 0.49455 0.50519 0.51483 0.52482 0.53208 0.53732 0.54273 0.55431 0.56146 0.56873 0.58680 0.59097 0.59489 0.60447 0.61707 0.62434 0.63464 0.63739 0.64073 0.64689 0.64983 0.65798 0.66576 0.67195 0.67973 0.69370 0.70546 0.72205 0.74535 0.75604 0.77353 0.79374 0.82001 0.83521 0.85141 0.86232 0.87851 0.89284 0.89390 0.89797 0.90780 0.91471 0.92831 0.94238 0.95132 0.95705 0.96245 0.98171 0.98839 1.00910 1.02092 1.02877 1.03161 1.04070 1.05698 1.06597 1.07316 1.10105 1.11634 1.12147 1.13327 1.15088 1.15915 1.18293 1.19369 1.21162 1.22292 1.22917 1.25935 1.27495 1.28079 1.31675 1.33572 1.37291 1.38864 1.44036 1.47946 1.49610 1.55717 1.66075 1.76387 22.22191 22.30379 22.42487 22.50036 22.53482 22.55534 22.55941 22.56949 22.58860 22.61887 22.63993 22.64191 22.66350 22.67429 22.71284 22.73037 22.74070 22.75269 22.78780 22.80507 22.83623 31.48699 31.49247 31.55168 41.53609 41.57699</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="286">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="cc:occupation"
                            size="286">O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V</array>
                     <array dataType="xsd:double" dictRef="cc:eigenvalues" size="286">-18.76418 -18.76278 -14.03245 -14.02924 -14.02059 -9.99791 -9.99718 -9.98697 -9.97588 -9.96597 -9.96080 -9.95696 -9.94304 -9.93981 -9.93715 -9.92956 -9.92910 -9.92342 -9.92304 -9.92017 -9.92011 -9.91051 -9.90943 -9.90928 -9.90707 -9.90292 -0.99248 -0.99010 -0.89022 -0.87633 -0.86010 -0.81777 -0.80723 -0.78287 -0.76017 -0.72129 -0.71086 -0.70512 -0.68953 -0.67103 -0.64736 -0.62336 -0.60269 -0.58045 -0.56542 -0.56427 -0.53636 -0.52849 -0.52522 -0.50013 -0.48788 -0.48397 -0.46723 -0.45073 -0.44607 -0.44388 -0.43237 -0.42320 -0.41674 -0.40649 -0.40116 -0.39855 -0.39498 -0.38909 -0.38558 -0.38257 -0.37892 -0.37764 -0.37112 -0.35541 -0.34370 -0.33467 -0.32733 -0.32559 -0.32269 -0.31947 -0.31680 -0.31529 -0.31289 -0.27404 -0.26386 -0.25295 -0.24715 -0.23654 -0.22976 -0.22265 -0.21369 -0.17813 -0.13701 -0.09137 -0.07595 -0.05036 -0.04252 -0.02879 -0.02090 -0.00956 0.01345 0.04631 0.05870 0.07864 0.08963 0.09242 0.09634 0.10066 0.10758 0.11895 0.12517 0.13048 0.13330 0.13621 0.14218 0.14566 0.15407 0.15581 0.15926 0.16102 0.17339 0.18712 0.18991 0.19618 0.19775 0.20591 0.21374 0.21855 0.22267 0.22743 0.23260 0.24142 0.24828 0.25162 0.25607 0.26325 0.27339 0.27517 0.27751 0.28151 0.28161 0.28575 0.29172 0.29831 0.30566 0.31145 0.31728 0.32110 0.32442 0.32891 0.33311 0.34054 0.34668 0.35172 0.35365 0.35590 0.35893 0.36393 0.36850 0.37101 0.37373 0.37830 0.38047 0.38289 0.38775 0.39070 0.39186 0.39660 0.39891 0.40794 0.40892 0.41164 0.42402 0.42665 0.44068 0.44614 0.44731 0.45750 0.45820 0.46166 0.48195 0.48462 0.48934 0.49455 0.50519 0.51483 0.52482 0.53208 0.53732 0.54273 0.55431 0.56146 0.56873 0.58680 0.59097 0.59489 0.60447 0.61707 0.62434 0.63464 0.63739 0.64073 0.64689 0.64983 0.65798 0.66576 0.67195 0.67973 0.69370 0.70546 0.72205 0.74535 0.75604 0.77353 0.79374 0.82001 0.83521 0.85141 0.86232 0.87851 0.89284 0.89390 0.89797 0.90780 0.91471 0.92831 0.94238 0.95132 0.95705 0.96245 0.98171 0.98839 1.00910 1.02092 1.02877 1.03161 1.04070 1.05698 1.06597 1.07316 1.10105 1.11634 1.12147 1.13327 1.15088 1.15915 1.18293 1.19369 1.21162 1.22292 1.22917 1.25935 1.27495 1.28079 1.31675 1.33572 1.37291 1.38864 1.44036 1.47946 1.49610 1.55717 1.66075 1.76387 22.22191 22.30379 22.42487 22.50036 22.53482 22.55534 22.55941 22.56949 22.58860 22.61887 22.63993 22.64191 22.66350 22.67429 22.71284 22.73037 22.74070 22.75269 22.78780 22.80507 22.83623 31.48699 31.49247 31.55168 41.53609 41.57699</array>
                     <matrix cols="286"
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">15.2317 -13.1232 -2.1085 4.0646 0.1991 5.2715</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-31.6859 84.5360 1.8750 -90.7917 101.2351 -17.9316 17.7800 -0.4538 6.9205 20.4162</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8143.0550 -4561.9518 -368.0241 -57.5892 -41.1982 275.1047 60.3272 -16.8726 2.7975 -2179.1202 -1613.6564 -777.7268 51.8064 55.6439 18.1484</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="-0.381914"
                                 y3="2.458868"
                                 z3="0.284818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.538501"
                                 y3="-2.065242"
                                 z3="-0.176047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.756766"
                                 y3="1.057961"
                                 z3="0.179185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.455842"
                                 y3="-3.581019"
                                 z3="-0.14161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.811578"
                                 y3="-4.937473"
                                 z3="0.105079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.476598"
                                 y3="0.04636"
                                 z3="0.075312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.304722"
                                 y3="-1.135045"
                                 z3="-0.014446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="0.963675"
                                 y3="-0.076333"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.568299"
                                 y3="1.491758"
                                 z3="0.062418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.381472"
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                                 z3="-0.049128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.095106"
                                 y3="1.379333"
                                 z3="0.144902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.771254"
                                 y3="-1.023709"
                                 z3="-0.083441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.70479"
                                 y3="-2.442366"
                                 z3="-0.044416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.537457"
                                 y3="-1.38718"
                                 z3="0.125594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.740829"
                                 y3="-2.532714"
                                 z3="0.054227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="-3.176072"
                                 y3="2.773879"
                                 z3="0.100415">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.791941"
                                 y3="0.459394"
                                 z3="-0.122499">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.162335"
                                 y3="1.171362"
                                 z3="0.012849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.575545"
                                 y3="2.89562"
                                 z3="0.02455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.386516"
                                 y3="1.734356"
                                 z3="-0.087248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.838855"
                                 y3="2.171262"
                                 z3="0.765037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.898207"
                                 y3="0.392665"
                                 z3="-0.923729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.345604"
                                 y3="-3.834777"
                                 z3="0.086241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.224333"
                                 y3="2.370956"
                                 z3="0.599429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.286867"
                                 y3="0.592719"
                                 z3="-1.07279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.960066"
                                 y3="1.57666"
                                 z3="-0.312004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.61797"
                                 y3="-1.501143"
                                 z3="0.23766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.178927"
                                 y3="1.927015"
                                 z3="0.315193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.526905"
                                 y3="3.649973"
                                 z3="0.188889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.390629"
                                 y3="-0.452493"
                                 z3="-0.205691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.041406"
                                 y3="3.886485"
                                 z3="0.052218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.47585"
                                 y3="1.832495"
                                 z3="-0.145236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.013086"
                                 y3="-4.50009"
                                 z3="-0.150397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.483394"
                                 y3="-3.439283"
                                 z3="-0.190341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.272242"
                                 y3="2.776003"
                                 z3="1.48197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.383032"
                                 y3="-0.32862"
                                 z3="-1.566191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.731799"
                                 y3="3.142681"
                                 z3="1.188552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.839834"
                                 y3="-0.010637"
                                 z3="-1.801182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.037261"
                                 y3="1.729715"
                                 z3="-0.434821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a34" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a38" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 13 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">326.2435999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H13N3O2/c22-11-12-10-16(24-13-6-2-1-3-7-13)17-18(19(12)23)21(26)15-9-5-4-8-14(15)20(17)25/h1-10,24H,23H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,24,25,19,20,21,22,16,17,14,23,15,18,9,10,8,6,7,13,11,12,5,4,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,25.1,26.1/rA:39O1O1NNN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;s3s6;;s9;s1s6s9;s2s7s10;s4s7;s8;s13s14;s9;s10;s3;s16;s17s19;s18;s18;s5s15;s21;s22;s24s25;s14;s3;s16;s17;s19;s20;s4;s4;s21;s22;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 5.535703 0.000000 2.558838 6.157957 0.000000 6.149423 2.576089 5.651893 0.000000 7.716838 6.078823 5.996143 3.546386 0.000000 2.423439 3.727907 2.453984 3.763489 5.484089 0.000000 3.722545 2.425108 3.770872 2.453936 4.917731 1.445532 0.000000 2.875745 4.929986 1.386004 4.265921 4.934534 1.445810 2.506182 0.000000 2.401050 3.694646 4.348333 5.197332 7.779471 2.542549 2.915927 3.864664 0.000000 3.694804 2.401251 5.194919 4.358116 7.396726 2.921100 2.540304 4.366621 1.424492 0.000000 1.301390 4.235361 2.870126 4.981698 6.953592 1.471126 2.528127 2.521720 1.479778 2.524175 0.000000 4.239447 1.296932 4.990520 2.876374 6.029547 2.536868 1.472370 3.857852 2.527854 1.483012 2.938746 0.000000 4.922880 2.861724 4.285038 1.367500 3.546832 2.502032 1.438717 2.899042 4.354471 3.851861 3.846241 2.506867 0.000000 4.301328 5.129922 2.455542 3.720774 3.560919 2.472646 2.856775 1.431062 5.014928 5.212152 3.818946 4.329064 2.483947 0.000000 5.121486 4.310942 3.733724 2.441855 2.632861 2.852051 2.478402 2.467007 5.210257 5.018457 4.322383 3.825020 1.451795 1.397124 0.000000 2.817899 4.860543 5.223358 6.588058 9.183770 3.837597 4.335300 5.026056 1.419389 2.459532 2.505426 3.823527 5.773857 6.287480 6.595770 0.000000 4.859233 2.819178 6.582921 5.239739 8.531379 4.339575 3.835962 5.785000 2.458568 1.418520 3.818950 2.506849 5.013094 6.597928 6.292494 2.831531 0.000000 3.780654 7.443957 1.419913 6.628465 6.257070 3.809379 5.027411 2.529721 5.739798 6.598284 4.264563 6.327329 5.293106 3.032999 4.425561 6.538435 7.987223 0.000000 4.224339 5.072066 6.595382 7.190759 10.107383 4.992217 5.190960 6.286658 2.449755 2.833099 3.798299 4.316048 6.594058 7.464676 7.598127 1.406806 2.450235 7.927673 0.000000 5.070443 4.226108 7.180179 6.611079 9.816459 5.194522 4.989970 6.606117 2.832596 2.449670 4.312324 3.800860 6.274185 7.598071 7.468083 2.449876 1.407228 8.567954 1.420812 0.000000 4.257724 8.559146 2.432644 7.870486 7.421557 4.859430 6.164060 3.708499 6.481282 7.496360 5.035443 7.390622 6.525756 4.285771 5.677183 7.072062 8.843576 1.422415 8.477921 9.274952 0.000000 4.904000 7.867970 2.498962 6.713249 5.815740 4.500770 5.498287 3.145048 6.632963 7.332319 5.200832 6.869783 5.477059 3.137207 4.413986 7.534220 8.727261 1.423044 8.886422 9.418382 2.453337 0.000000 6.529451 5.201397 4.910864 2.822128 1.197257 4.287629 3.784564 3.777850 6.609931 6.299855 5.757382 4.987927 2.481934 2.455420 1.436017 8.007503 7.493526 5.326099 8.964489 8.738809 6.538316 5.040544 0.000000 5.615756 9.852333 3.731566 8.977744 8.081115 6.178921 7.436225 4.938231 7.860438 8.868833 6.412895 8.713179 7.664014 5.285941 6.666711 8.424854 10.222573 2.456611 9.830737 10.652085 1.409558 2.827058 7.336145 0.000000 6.120514 9.260455 3.774322 7.984442 6.636870 5.902048 6.895963 4.530635 7.987528 8.732601 6.544548 8.277981 6.794796 4.406155 5.630716 8.817891 10.124386 2.455010 10.186986 10.779413 2.822436 1.410893 6.039837 2.441793 0.000000 6.430801 10.173727 4.263573 9.034732 7.734200 6.627404 7.760093 5.279286 8.537003 9.428353 7.072705 9.113184 7.787458 5.341846 6.652934 9.223472 10.811561 2.845539 10.623184 11.349904 2.452164 2.455059 7.122887 1.415246 1.414260 0.000000 4.968221 6.196086 2.700760 4.589735 3.532168 3.463736 3.947796 2.187274 5.990455 6.278495 4.700285 5.419851 3.464996 1.092270 2.149754 7.201775 7.673343 2.736633 8.433481 8.639781 3.905797 2.564048 2.662271 4.681577 3.636558 4.576529 0.000000 1.649247 6.199480 1.052450 6.122836 6.896782 2.516976 3.956436 2.025733 3.780879 4.846483 2.345246 4.946677 4.771708 3.338919 4.488788 4.441770 6.164150 2.143906 5.842655 6.580587 2.708732 3.359113 5.768748 4.079606 4.536741 4.834813 3.718753 0.000000 2.455386 5.815512 5.006840 7.317353 9.621522 4.147612 4.942820 5.106506 2.162313 3.438855 2.684733 4.687982 6.363264 6.472708 6.994415 1.093977 3.925194 6.208217 2.189289 3.453001 6.560596 7.289035 8.427832 7.866773 8.484908 8.750897 7.280529 4.088731 0.000000 5.814108 2.456058 7.315385 5.027359 8.490196 4.947274 4.146938 6.373044 3.437666 2.160931 4.682951 2.683721 5.093397 6.998697 6.479943 3.925232 1.094023 8.708494 3.453583 2.190058 9.644158 9.354804 7.543336 11.013515 10.763515 11.531134 8.089121 7.006600 5.018649 0.000000 4.878838 6.142791 7.364225 8.285980 11.172664 5.965280 6.259633 7.194984 3.442539 3.928357 4.676290 5.411285 7.672674 8.431984 8.639466 2.172484 3.440598 8.641459 1.095265 2.184082 9.072438 9.647587 10.020626 10.391423 10.898980 11.247237 9.366267 6.526961 2.529295 4.360643 0.000000 6.141119 4.880709 8.275331 7.382860 10.704045 6.263381 5.963552 7.684605 3.927871 3.442296 5.407582 4.678221 7.182599 8.640181 8.436545 3.440216 2.172895 9.662127 2.184083 1.095281 10.360332 10.502391 9.661609 11.736215 11.864186 12.439665 9.693157 7.669194 4.359935 2.530321 2.513065 0.000000 7.001063 3.508114 6.218732 1.020196 2.869721 4.583554 3.380394 4.852095 6.194047 5.378214 5.887405 3.896262 2.083388 4.033812 2.643606 7.592894 6.235142 7.044583 8.210862 7.615720 8.299776 6.975520 2.462124 9.310150 8.153338 9.250830 4.725339 6.806568 8.296402 5.962297 9.306076 8.363220 0.000000 6.279346 1.732467 6.191987 1.038426 4.558359 4.030820 2.594171 4.824873 4.938245 3.874943 5.025812 2.435012 2.044155 4.525282 3.358169 6.258412 4.531409 7.292023 6.674899 5.933404 8.506573 7.479740 3.859293 9.684610 8.798450 9.821737 5.473891 6.516541 7.099525 4.168113 7.763320 6.613121 1.813481 0.000000 3.858316 8.518972 2.635447 8.087182 7.970388 4.845971 6.203560 3.919082 6.146245 7.253365 4.776208 7.308363 6.736320 4.709706 6.052188 6.594653 8.542368 2.178364 7.982866 8.861240 1.095789 3.443765 7.025838 2.180275 3.918193 3.446906 4.502261 2.542463 6.005496 9.397698 8.508472 9.927905 8.600591 8.634451 0.000000 5.036977 7.270211 2.759291 6.001852 5.148217 4.210924 5.003326 2.951681 6.433077 6.963512 5.089072 6.368433 4.847062 2.718241 3.803291 7.444791 8.338788 2.189068 8.732991 9.129519 3.448450 1.094721 4.378902 3.920206 2.171843 3.441538 2.283420 3.672271 7.337360 8.879383 9.558112 10.192501 6.223462 6.781160 4.352268 0.000000 6.217863 10.720217 4.600627 9.931750 9.046046 7.026428 8.322185 5.854013 8.537292 9.618148 7.127779 9.553988 8.610612 6.264346 7.642420 8.981660 10.939286 3.445362 10.375803 11.279538 2.169391 3.922548 8.314970 1.095512 3.437141 2.180870 5.671440 4.792624 8.334438 11.771899 10.858473 12.349990 10.280963 10.616638 2.503990 5.015501 0.000000 7.011419 9.737331 4.662103 8.290277 6.643372 6.589521 7.449926 5.236196 8.742248 9.392365 7.335710 8.838992 7.199419 4.910986 5.983583 9.625807 10.773743 3.443374 10.966301 11.489713 3.917918 2.168523 6.195524 3.437115 1.095612 2.179821 4.093763 5.473353 9.346805 11.351834 11.705726 12.562458 8.357199 9.144755 5.013678 2.488415 4.346676 0.000000 7.489573 11.239013 5.358348 10.021111 8.488266 7.716994 8.830190 6.359443 9.621365 10.519741 8.160529 10.193713 8.803297 6.346413 7.619221 10.280512 11.901314 3.940459 11.680224 12.428639 3.444478 3.446795 7.976844 2.183477 2.182577 1.094924 5.515507 5.909444 9.774952 12.620103 12.279376 13.516604 10.183293 10.836106 4.352491 4.343977 2.517151 2.515869 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3012505 0.1398457 0.0972970</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= 274 274 274 274 274 MxSgAt= 39 MxSgA2= 39.</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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= 16653 NPrTT= 87321 LenC2= 13886 LenP2D= 43856.</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= 286 RedAO= T EigKep= 1.15D-04 NBF= 286</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286</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= 272 273 273 273 273 MxSgAt= 39 MxSgA2= 39.</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">-1120.92957160555</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.03960659212</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.110034986566</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.11262497716</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.073018385041</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.60556749334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.507057483826</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.24754800338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.641980510045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.28561155620</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038063552819</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.28896775175</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003356195547</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.28967875826</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000711006510</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.28971568140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036923138</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.28974799976</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032318363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.28985800701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000110007254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.28985655580</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001451216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.28985851774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001961940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.28985856038</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000042646</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.28985884188</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000281502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.28985884788</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005993</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.28985884862</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000743</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.28985884861</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.28985884871</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000100</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">-1121.28985885</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">19</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.117452690029e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.778593081361e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.456361198290e+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=854289617.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      267448 IEndB=      267448 NGot=   939524096 MDV=    97054288</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    97054288 LenY=    96972051</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=  41041 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">-4.75686147e-01 1.03105925e+00 1.08245084e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="39">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="39">8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.046167674 0.067589872 0.014527725</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.048729598 -0.069264232 -0.009828316</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011752105 0.005366693 0.014921065</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021922137 0.020762194 0.003574111</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.038637579 -0.077662629 -0.000245197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006177162 0.023232061 0.004065821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023721705 -0.000219172 -0.000161670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.040908025 0.023337471 -0.003834201</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007498554 0.001474541 -0.002209411</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000856128 -0.007381491 -0.000260191</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036239021 -0.048999584 -0.007767016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.037826321 0.051516269 0.007846738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.046440984 -0.058029087 -0.009902673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006816431 -0.016845288 -0.001788547</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.034330750 -0.004468341 0.002747315</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001203837 0.012967993 0.000841504</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012251532 -0.003672077 -0.001336436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017116880 -0.020493011 0.000313013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001331394 0.012628971 0.000929829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011252304 -0.005369894 -0.001594004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000857461 0.011530209 0.012190423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003904326 -0.010739031 -0.015236718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.039890616 0.072904465 0.000690643</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001567391 0.006183510 0.004236249</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001176105 -0.004275325 -0.005811901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.016728669 0.002197672 -0.004097919</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003189607 0.002012789 0.000162637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008201102 0.009230694 -0.003892013</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007582594 0.000589400 0.000810347</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002107536 -0.007308553 -0.000131012</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002237518 0.005789931 0.000016477</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006199312 0.000159351 -0.000728421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008504065 -0.004842615 0.000670559</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011560483 0.008971080 -0.000681338</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003837885 0.001624390 0.005177603</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005944206 -0.002495505 -0.001338939</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002972009 0.003944960 0.003847086</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001718687 -0.002889793 -0.005222059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006152806 0.000941113 -0.001501159</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.077662629</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.021048638</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.32930329446</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.32934618914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000042894678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.32934346805</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002721092</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.32934672472</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003256666</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.32934670831</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000016407</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.32934677114</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000062830</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.32934680458</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000033442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.32934680492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000338</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.32934680508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000163</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.32934680511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.32934680505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000055</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">-1121.32934681</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">11</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.115771975457e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.726663452066e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.431347889509e+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=854289617.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      267448 IEndB=      267448 NGot=   939524096 MDV=    97054288</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=    97054288 LenY=    96972051</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=  41041 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="286">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286</array>
                     <array dataType="xsd:string" dictRef="x:label" size="286">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="286">-18.765151 -18.761421 -14.040399 -14.039261 -14.030411 -9.998210 -9.996733 -9.994656 -9.986042 -9.975966 -9.970317 -9.966389 -9.951571 -9.946369 -9.943497 -9.935581 -9.934953 -9.927676 -9.927384 -9.923033 -9.922637 -9.922207 -9.921878 -9.921430 -9.920261 -9.917631 -0.955515 -0.951468 -0.891523 -0.878662 -0.855928 -0.808772 -0.798516 -0.780785 -0.754090 -0.716115 -0.704170 -0.700422 -0.691518 -0.671206 -0.648042 -0.618031 -0.602589 -0.578901 -0.565344 -0.561466 -0.537272 -0.530856 -0.525481 -0.502407 -0.490170 -0.483335 -0.463388 -0.452910 -0.446230 -0.440786 -0.424726 -0.420518 -0.412451 -0.407037 -0.401945 -0.399212 -0.394027 -0.389879 -0.380395 -0.379424 -0.374493 -0.367581 -0.362267 -0.350335 -0.338027 -0.332802 -0.331114 -0.325259 -0.322669 -0.320352 -0.317239 -0.317008 -0.315901 -0.274700 -0.258446 -0.248080 -0.243984 -0.241750 -0.233814 -0.224626 -0.218746 -0.183825 -0.144768 -0.094588 -0.082057 -0.056113 -0.052875 -0.040377 -0.037408 -0.017763 0.006717 0.035416 0.051241 0.076721 0.082179 0.085752 0.092846 0.096053 0.107567 0.116189 0.120607 0.122880 0.128669 0.132499 0.136228 0.138519 0.145139 0.152598 0.153916 0.155134 0.172825 0.182015 0.188742 0.191462 0.194734 0.198156 0.207571 0.208922 0.217577 0.228947 0.231883 0.242618 0.246171 0.249608 0.255139 0.255693 0.260293 0.267321 0.269201 0.275018 0.278482 0.279542 0.284475 0.291379 0.295975 0.300871 0.310358 0.319793 0.322487 0.323982 0.327274 0.334057 0.337385 0.340698 0.343192 0.349063 0.349538 0.353986 0.362170 0.365785 0.367500 0.369501 0.370231 0.380773 0.382105 0.384606 0.386883 0.387455 0.392678 0.397948 0.400894 0.406497 0.412211 0.419152 0.427664 0.432522 0.440689 0.448325 0.453320 0.457761 0.467458 0.471627 0.479693 0.481747 0.486469 0.489266 0.496662 0.510016 0.526822 0.534630 0.540437 0.549863 0.558175 0.564421 0.575799 0.585835 0.593609 0.597054 0.606632 0.611775 0.616742 0.624741 0.630937 0.633025 0.649530 0.652907 0.660475 0.663666 0.676187 0.694076 0.695373 0.728392 0.746909 0.767579 0.791415 0.814434 0.822465 0.829393 0.849051 0.850897 0.875064 0.887774 0.894446 0.903703 0.912984 0.921657 0.936566 0.945130 0.954049 0.974139 0.981800 1.006812 1.009139 1.020069 1.028383 1.037433 1.049157 1.057127 1.064820 1.071976 1.096694 1.115490 1.123153 1.143962 1.153844 1.158782 1.191665 1.195028 1.213724 1.229466 1.242035 1.254301 1.269657 1.285831 1.324971 1.330041 1.372461 1.387190 1.436191 1.474838 1.480100 1.543416 1.662939 1.737578 22.221660 22.301265 22.428165 22.492405 22.521164 22.539506 22.552450 22.562758 22.580712 22.608655 22.617877 22.634103 22.651935 22.657456 22.702528 22.714260 22.718511 22.735599 22.756915 22.776649 22.790883 31.471284 31.483604 31.545075 41.534836 41.566386</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.115771975457D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT6875.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-26T18:51:07.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.214412 -0.236254 -0.484383 -0.681020 0.016313 0.107531 0.152633 0.269609 0.286900 0.261393 -0.168082 -0.155966 0.117245 -0.661708 0.336961 -0.389713 -0.384721 0.480218 -0.231613 -0.231809 -0.444082 -0.398024 -0.310930 -0.204465 -0.223053 -0.255731 0.307255 0.339657 0.292560 0.292613 0.244197 0.244298 0.333489 0.381592 0.242809 0.263110 0.234623 0.235224 0.235738</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="286">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286</array>
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                               delimiter="|"
                               dictRef="cc:occupation"
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                                dataType="xsd:double"
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                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">17  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">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">18  C  1S</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  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>
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                           <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>
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                           <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>
                        </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="286">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="286">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  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</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="286">1.13249 0.85923 0.96293 0.89300 1.22692 1.12830 1.02191 0.37531 0.30998 0.40149 1.13249 0.85923 0.96398 0.89004 1.22943 1.13210 1.01431 0.38434 0.29895 0.39728 1.15910 0.83107 0.81784 0.78227 0.97512 1.01785 1.12840 0.13109 0.19857 0.45270 1.15910 0.83123 0.82225 0.77487 1.03673 0.96342 1.13912 0.25698 0.17286 0.49204 1.16046 0.82959 0.95370 0.77678 0.84253 1.02447 0.82939 0.20129 0.16232 0.22853 1.17424 0.81374 0.73760 0.53847 0.89780 0.90752 0.82280 -0.06536 -0.15466 0.24577 1.17422 0.81379 0.73768 0.50023 0.90392 0.89526 0.83895 -0.10893 -0.17648 0.25512 1.17434 0.81385 0.75896 0.35268 0.90995 0.87791 0.79368 -0.14719 -0.00961 0.18335 1.17433 0.81371 0.75183 0.48251 0.90577 0.92957 0.78000 -0.15874 -0.19549 0.22319 1.17433 0.81371 0.75163 0.48749 0.92881 0.90666 0.77804 -0.11040 -0.23779 0.22394 1.17451 0.81362 0.77792 0.38754 0.91531 0.87033 0.71661 0.12523 0.16141 0.18809 1.17451 0.81364 0.77804 0.38704 0.90380 0.88397 0.71383 0.24024 0.08561 0.18820 1.17439 0.81377 0.76232 0.40101 0.90067 0.89237 0.77012 0.00967 0.01448 0.17592 1.17433 0.81385 0.75121 0.60983 0.96197 0.90552 0.75519 0.20767 0.21374 0.22850 1.17424 0.81392 0.74926 0.41469 0.91068 0.88753 0.84831 -0.28049 -0.10621 0.22872 1.17438 0.81396 0.75539 0.56267 0.93603 0.94271 0.73157 0.08397 0.16803 0.21724 1.17438 0.81396 0.75541 0.56383 0.92400 0.95521 0.73093 0.10924 0.14084 0.21658 1.17438 0.81413 0.76382 0.33086 0.81678 0.88789 0.86889 -0.08091 0.00674 -0.01173 1.17442 0.81411 0.75670 0.54059 0.92199 0.93853 0.73948 -0.00321 0.10809 0.23792 1.17443 0.81411 0.75684 0.54136 0.94621 0.91442 0.73875 0.15091 -0.04623 0.23827 1.17437 0.81408 0.75085 0.55829 0.91922 0.85494 0.84464 0.11390 0.18463 0.21098 1.17435 0.81408 0.75163 0.53596 0.91938 0.86231 0.84252 0.06988 0.22722 0.18588 1.17457 0.81356 0.78248 0.35552 0.81575 0.92844 0.79333 0.25338 0.17349 0.21352 1.17443 0.81415 0.75778 0.51779 0.91145 0.85416 0.83576 0.00417 0.17276 0.15308 1.17442 0.81413 0.75640 0.52936 0.91198 0.84546 0.84436 0.02997 0.13504 0.17636 1.17441 0.81418 0.75477 0.53387 0.93469 0.83916 0.83116 0.15011 0.09799 0.11853 0.51078 0.18514 0.45345 0.16655 0.51018 0.19670 0.50994 0.19609 0.51510 0.24621 0.51508 0.24605 0.48921 0.17190 0.45507 0.15007 0.51356 0.23548 0.51586 0.21619 0.51527 0.25349 0.51529 0.25294 0.51509 0.25059</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="39">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="39">-0.311547 -0.302161 -0.494015 -0.648604 -0.009072 0.082090 0.166239 0.292080 0.293322 0.283576 -0.130568 -0.168894 0.085283 -0.621820 0.359346 -0.385954 -0.384371 0.429135 -0.228633 -0.229067 -0.425916 -0.383219 -0.304037 -0.195532 -0.217490 -0.248880 0.304081 0.380008 0.293117 0.293967 0.238690 0.238866 0.338888 0.394856 0.250955 0.267948 0.231237 0.231768 0.234327</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">9.17483456e-02 1.02409923e+00 -9.35631811e-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">0.2332 2.6030 -0.2378</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.6242</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-126.7750 -157.6877 -151.0159</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">3.4827 -1.2181 4.8176</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">18.3845 -12.5282 -5.8563 3.4827 -1.2181 4.8176</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">10.8112 95.1528 5.7941 -79.4198 107.4013 -12.1574 12.7168 -3.9814 9.4636 20.4184</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8246.3069 -4710.0071 -304.5281 -92.9724 -30.5043 303.6600 9.1184 40.4724 -54.2397 -2237.6446 -1707.1574 -792.0838 65.9253 69.9481 11.7543</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">-1121.3293468</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.634E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">8.14E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">13.6684383,-9.3143923,-4.354046,2.5893271,-0.9056157,3.581757</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C21H13N3O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.0917483 1.0240992 -0.0935632</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="-0.38191373"
                        y3="2.45886825"
                        z3="0.28481763">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000158046 -0.000249389 -0.000063275</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000084780 -0.000008969 -0.000152493</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000098065 -0.000113200 0.000106310</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000094484 -0.000052196 -0.000016567</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000114459 0.000219808 -0.000005113</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000016605 -0.000116885 -0.000045259</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000008790 0.000064992 -0.000134918</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000072802 -0.000025565 0.000041200</array>
                     </property>
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                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000009041 -0.000057257 -0.000112362</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000029533 0.000168760 0.000129131</array>
                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000013953 -0.000000348 0.000012458</array>
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000018471 0.000059487 0.000038961</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000014987 -0.000012125 -0.000024504</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000000936 -0.000006562 0.000023023</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000021201 -0.000009991 -0.000022214</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">-0.000003805 0.000009670 0.000015321</array>
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                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000027023 -0.000018272 -0.000012012</array>
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                        id="a2"
                        x3="-3.53850055"
                        y3="-2.06524199"
                        z3="-0.17604666"/>
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                        id="a3"
                        x3="1.75676586"
                        y3="1.0579611"
                        z3="0.17918522"/>
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                        z3="-0.14160994"/>
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                        y3="-4.93747339"
                        z3="0.10507878"/>
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                        x3="7.0372615"
                        y3="1.72971468"
                        z3="-0.4348212"/>
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               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a34" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">326.2435999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H13N3O2/c22-11-12-10-16(24-13-6-2-1-3-7-13)17-18(19(12)23)21(26)15-9-5-4-8-14(15)20(17)25/h1-10,24H,23H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,24,25,19,20,21,22,16,17,14,23,15,18,9,10,8,6,7,13,11,12,5,4,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,25.1,26.1/rA:39O1O1NNN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;s3s6;;s9;s1s6s9;s2s7s10;s4s7;s8;s13s14;s9;s10;s3;s16;s17s19;s18;s18;s5s15;s21;s22;s24s25;s14;s3;s16;s17;s19;s20;s4;s4;s21;s22;s24;s25;s26;/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-KIMIK2100</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000122902</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">27-Aug-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">111</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H13N3O2)]</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">
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                        y3="-4.93747"
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                        x3="-2.5683"
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                        x3="-3.38147"
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                        z3="-0.04913"/>
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                        id="a11"
                        x3="-1.09511"
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                        id="a12"
                        x3="-2.77125"
                        y3="-1.02371"
                        z3="-0.08344"/>
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                        x3="-0.70479"
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                        z3="-0.04442"/>
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                        x3="3.16234"
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                        z3="-1.07279"/>
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                        id="a39"
                        x3="7.03726"
                        y3="1.72972"
                        z3="-0.43482"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a2 a12" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a3 a28" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a34" order="S"/>
                  <bond atomRefs2="a4 a33" order="S"/>
                  <bond atomRefs2="a5 a23" order="S"/>
                  <bond atomRefs2="a6 a11" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a13" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a16" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
               </bondArray>
               <formula concise="C 21 H 13 N 3 O 2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">326.2435999999998</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/C21H13N3O2/c22-11-12-10-16(24-13-6-2-1-3-7-13)17-18(19(12)23)21(26)15-9-5-4-8-14(15)20(17)25/h1-10,24H,23H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,24,25,19,20,21,22,16,17,14,23,15,18,9,10,8,6,7,13,11,12,5,4,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,25.1,26.1/rA:39O1O1NNN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;s3s6;;s9;s1s6s9;s2s7s10;s4s7;s8;s13s14;s9;s10;s3;s16;s17s19;s18;s18;s5s15;s21;s22;s24s25;s14;s3;s16;s17;s19;s20;s4;s4;s21;s22;s24;s25;s26;/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-19752.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=000122902-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=21GB</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">000122902</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="39">0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="39">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">0.000416 0.000083 0.016908 0.005446</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.943453e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2058.2142972857</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">286</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">676</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">286</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">88</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">88</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">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">39</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">39</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="-0.381914"
                                 y3="2.458868"
                                 z3="0.284818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.538501"
                                 y3="-2.065242"
                                 z3="-0.176047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.756766"
                                 y3="1.057961"
                                 z3="0.179185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.455842"
                                 y3="-3.581019"
                                 z3="-0.14161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.811578"
                                 y3="-4.937473"
                                 z3="0.105079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.476598"
                                 y3="0.04636"
                                 z3="0.075312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.304722"
                                 y3="-1.135045"
                                 z3="-0.014446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.963675"
                                 y3="-0.076333"
                                 z3="0.105779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.568299"
                                 y3="1.491758"
                                 z3="0.062418">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.381472"
                                 y3="0.327506"
                                 z3="-0.049128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.095106"
                                 y3="1.379333"
                                 z3="0.144902">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.771254"
                                 y3="-1.023709"
                                 z3="-0.083441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.70479"
                                 y3="-2.442366"
                                 z3="-0.044416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.537457"
                                 y3="-1.38718"
                                 z3="0.125594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.740829"
                                 y3="-2.532714"
                                 z3="0.054227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.176072"
                                 y3="2.773879"
                                 z3="0.100415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.791941"
                                 y3="0.459394"
                                 z3="-0.122499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.162335"
                                 y3="1.171362"
                                 z3="0.012849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.575545"
                                 y3="2.89562"
                                 z3="0.02455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.386516"
                                 y3="1.734356"
                                 z3="-0.087248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.838855"
                                 y3="2.171262"
                                 z3="0.765037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.898207"
                                 y3="0.392665"
                                 z3="-0.923729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.345604"
                                 y3="-3.834777"
                                 z3="0.086241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.224333"
                                 y3="2.370956"
                                 z3="0.599429">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.286867"
                                 y3="0.592719"
                                 z3="-1.07279">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.960066"
                                 y3="1.57666"
                                 z3="-0.312004">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.61797"
                                 y3="-1.501143"
                                 z3="0.23766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.178927"
                                 y3="1.927015"
                                 z3="0.315193">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.526905"
                                 y3="3.649973"
                                 z3="0.188889">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.390629"
                                 y3="-0.452493"
                                 z3="-0.205691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.041406"
                                 y3="3.886485"
                                 z3="0.052218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.47585"
                                 y3="1.832495"
                                 z3="-0.145236">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.013086"
                                 y3="-4.50009"
                                 z3="-0.150397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.483394"
                                 y3="-3.439283"
                                 z3="-0.190341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.272242"
                                 y3="2.776003"
                                 z3="1.48197">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.383032"
                                 y3="-0.32862"
                                 z3="-1.566191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.731799"
                                 y3="3.142681"
                                 z3="1.188552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.839834"
                                 y3="-0.010637"
                                 z3="-1.801182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.037261"
                                 y3="1.729715"
                                 z3="-0.434821">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a34" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a38" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 13 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">326.2435999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H13N3O2/c22-11-12-10-16(24-13-6-2-1-3-7-13)17-18(19(12)23)21(26)15-9-5-4-8-14(15)20(17)25/h1-10,24H,23H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,24,25,19,20,21,22,16,17,14,23,15,18,9,10,8,6,7,13,11,12,5,4,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,25.1,26.1/rA:39O1O1NNN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;s3s6;;s9;s1s6s9;s2s7s10;s4s7;s8;s13s14;s9;s10;s3;s16;s17s19;s18;s18;s5s15;s21;s22;s24s25;s14;s3;s16;s17;s19;s20;s4;s4;s21;s22;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="780">0.000000 5.535703 0.000000 2.558838 6.157957 0.000000 6.149423 2.576089 5.651893 0.000000 7.716837 6.078823 5.996143 3.546386 0.000000 2.423438 3.727908 2.453985 3.763489 5.484089 0.000000 3.722545 2.425108 3.770872 2.453935 4.917730 1.445532 0.000000 2.875745 4.929987 1.386003 4.265922 4.934534 1.445811 2.506182 0.000000 2.401050 3.694646 4.348333 5.197331 7.779470 2.542549 2.915927 3.864664 0.000000 3.694803 2.401252 5.194919 4.358116 7.396726 2.921099 2.540305 4.366622 1.424491 0.000000 1.301390 4.235361 2.870127 4.981698 6.953592 1.471126 2.528127 2.521720 1.479777 2.524175 0.000000 4.239446 1.296933 4.990520 2.876374 6.029547 2.536867 1.472370 3.857852 2.527853 1.483012 2.938745 0.000000 4.922879 2.861725 4.285037 1.367500 3.546832 2.502032 1.438716 2.899042 4.354470 3.851862 3.846241 2.506867 0.000000 4.301328 5.129923 2.455541 3.720775 3.560919 2.472647 2.856775 1.431062 5.014928 5.212153 3.818947 4.329064 2.483947 0.000000 5.121486 4.310942 3.733723 2.441856 2.632861 2.852051 2.478401 2.467007 5.210256 5.018457 4.322383 3.825020 1.451795 1.397125 0.000000 2.817899 4.860543 5.223358 6.588057 9.183770 3.837597 4.335301 5.026056 1.419389 2.459531 2.505426 3.823527 5.773857 6.287480 6.595770 0.000000 4.859233 2.819178 6.582922 5.239738 8.531379 4.339575 3.835962 5.785000 2.458567 1.418521 3.818950 2.506850 5.013094 6.597929 6.292494 2.831530 0.000000 3.780653 7.443957 1.419913 6.628464 6.257069 3.809378 5.027411 2.529720 5.739798 6.598283 4.264563 6.327329 5.293105 3.032998 4.425560 6.538435 7.987223 0.000000 4.224338 5.072066 6.595382 7.190759 10.107382 4.992217 5.190960 6.286657 2.449755 2.833099 3.798298 4.316048 6.594058 7.464675 7.598126 1.406805 2.450234 7.927672 0.000000 5.070443 4.226108 7.180179 6.611079 9.816458 5.194521 4.989970 6.606117 2.832596 2.449670 4.312324 3.800859 6.274185 7.598072 7.468083 2.449875 1.407228 8.567954 1.420812 0.000000 4.257725 8.559146 2.432644 7.870487 7.421557 4.859430 6.164061 3.708499 6.481282 7.496361 5.035443 7.390622 6.525756 4.285771 5.677183 7.072063 8.843577 1.422416 8.477921 9.274953 0.000000 4.904000 7.867971 2.498961 6.713249 5.815741 4.500770 5.498287 3.145048 6.632962 7.332319 5.200833 6.869782 5.477059 3.137207 4.413986 7.534220 8.727262 1.423044 8.886422 9.418382 2.453337 0.000000 6.529450 5.201397 4.910863 2.822128 1.197257 4.287629 3.784563 3.777850 6.609930 6.299855 5.757382 4.987927 2.481934 2.455420 1.436017 8.007502 7.493526 5.326099 8.964489 8.738809 6.538315 5.040544 0.000000 5.615756 9.852334 3.731566 8.977744 8.081115 6.178921 7.436225 4.938230 7.860438 8.868833 6.412895 8.713178 7.664014 5.285940 6.666711 8.424854 10.222573 2.456611 9.830736 10.652084 1.409558 2.827058 7.336145 0.000000 6.120514 9.260455 3.774322 7.984442 6.636869 5.902048 6.895963 4.530634 7.987528 8.732601 6.544548 8.277981 6.794796 4.406155 5.630716 8.817891 10.124386 2.455010 10.186986 10.779412 2.822436 1.410892 6.039837 2.441793 0.000000 6.430801 10.173726 4.263572 9.034732 7.734199 6.627403 7.760092 5.279285 8.537002 9.428352 7.072705 9.113183 7.787457 5.341845 6.652933 9.223472 10.811561 2.845539 10.623183 11.349903 2.452163 2.455059 7.122886 1.415245 1.414260 0.000000 4.968221 6.196087 2.700760 4.589736 3.532168 3.463737 3.947797 2.187274 5.990455 6.278496 4.700285 5.419851 3.464997 1.092270 2.149755 7.201776 7.673344 2.736632 8.433481 8.639781 3.905796 2.564048 2.662272 4.681576 3.636557 4.576528 0.000000 1.649247 6.199481 1.052450 6.122836 6.896781 2.516976 3.956436 2.025732 3.780879 4.846483 2.345246 4.946677 4.771708 3.338919 4.488788 4.441770 6.164150 2.143905 5.842655 6.580586 2.708733 3.359113 5.768747 4.079606 4.536740 4.834813 3.718753 0.000000 2.455386 5.815513 5.006841 7.317353 9.621522 4.147612 4.942820 5.106507 2.162314 3.438855 2.684733 4.687982 6.363264 6.472708 6.994415 1.093977 3.925194 6.208217 2.189288 3.453001 6.560597 7.289035 8.427832 7.866773 8.484908 8.750897 7.280530 4.088732 0.000000 5.814108 2.456057 7.315385 5.027358 8.490195 4.947274 4.146937 6.373044 3.437665 2.160931 4.682950 2.683721 5.093397 6.998697 6.479942 3.925231 1.094023 8.708493 3.453583 2.190058 9.644158 9.354803 7.543335 11.013514 10.763515 11.531134 8.089121 7.006600 5.018649 0.000000 4.878838 6.142791 7.364225 8.285979 11.172664 5.965280 6.259634 7.194984 3.442540 3.928356 4.676290 5.411284 7.672674 8.431985 8.639465 2.172484 3.440598 8.641459 1.095265 2.184081 9.072438 9.647587 10.020626 10.391423 10.898980 11.247237 9.366267 6.526961 2.529295 4.360643 0.000000 6.141119 4.880709 8.275332 7.382860 10.704045 6.263381 5.963553 7.684606 3.927872 3.442296 5.407582 4.678221 7.182599 8.640182 8.436545 3.440216 2.172895 9.662127 2.184084 1.095282 10.360333 10.502391 9.661609 11.736215 11.864186 12.439665 9.693158 7.669194 4.359935 2.530322 2.513064 0.000000 7.001063 3.508114 6.218733 1.020197 2.869721 4.583554 3.380394 4.852096 6.194047 5.378214 5.887406 3.896263 2.083388 4.033813 2.643607 7.592894 6.235143 7.044584 8.210862 7.615720 8.299776 6.975521 2.462125 9.310151 8.153338 9.250830 4.725340 6.806568 8.296402 5.962297 9.306076 8.363220 0.000000 6.279345 1.732468 6.191988 1.038425 4.558358 4.030820 2.594170 4.824874 4.938245 3.874943 5.025813 2.435013 2.044155 4.525283 3.358168 6.258412 4.531410 7.292022 6.674898 5.933404 8.506574 7.479740 3.859293 9.684610 8.798449 9.821736 5.473891 6.516542 7.099525 4.168113 7.763320 6.613122 1.813481 0.000000 3.858316 8.518973 2.635448 8.087182 7.970388 4.845971 6.203560 3.919082 6.146245 7.253365 4.776208 7.308363 6.736320 4.709706 6.052188 6.594653 8.542368 2.178364 7.982866 8.861239 1.095790 3.443765 7.025838 2.180275 3.918194 3.446906 4.502261 2.542463 6.005496 9.397698 8.508472 9.927905 8.600592 8.634451 0.000000 5.036977 7.270212 2.759291 6.001852 5.148217 4.210925 5.003326 2.951681 6.433077 6.963512 5.089073 6.368432 4.847062 2.718241 3.803291 7.444792 8.338789 2.189068 8.732991 9.129519 3.448450 1.094721 4.378902 3.920205 2.171842 3.441538 2.283420 3.672271 7.337361 8.879382 9.558112 10.192501 6.223463 6.781161 4.352269 0.000000 6.217863 10.720217 4.600627 9.931750 9.046045 7.026429 8.322186 5.854012 8.537292 9.618148 7.127779 9.553988 8.610612 6.264346 7.642420 8.981660 10.939286 3.445362 10.375803 11.279538 2.169391 3.922547 8.314969 1.095512 3.437141 2.180870 5.671440 4.792624 8.334438 11.771898 10.858473 12.349991 10.280963 10.616638 2.503990 5.015501 0.000000 7.011419 9.737332 4.662102 8.290277 6.643372 6.589521 7.449926 5.236195 8.742248 9.392365 7.335711 8.838992 7.199419 4.910986 5.983583 9.625807 10.773743 3.443375 10.966301 11.489713 3.917918 2.168523 6.195524 3.437115 1.095612 2.179821 4.093763 5.473353 9.346805 11.351834 11.705727 12.562459 8.357200 9.144755 5.013679 2.488415 4.346676 0.000000 7.489573 11.239013 5.358347 10.021111 8.488265 7.716994 8.830189 6.359442 9.621364 10.519741 8.160529 10.193713 8.803297 6.346412 7.619221 10.280512 11.901314 3.940459 11.680223 12.428639 3.444477 3.446795 7.976844 2.183477 2.182577 1.094924 5.515506 5.909444 9.774951 12.620102 12.279375 13.516604 10.183293 10.836106 4.352491 4.343976 2.517150 2.515869 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H13N3O2</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="-0.337237"
                                 y3="-2.467038"
                                 z3="-0.207938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-3.575312"
                                 y3="2.010527"
                                 z3="0.124159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="1.775151"
                                 y3="-1.023329"
                                 z3="-0.173677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-1.522453"
                                 y3="3.562969"
                                 z3="0.014939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="1.715941"
                                 y3="4.970909"
                                 z3="-0.312725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-0.476079"
                                 y3="-0.050801"
                                 z3="-0.083144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-1.32577"
                                 y3="1.117288"
                                 z3="-0.026953">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.961231"
                                 y3="0.097763"
                                 z3="-0.13251">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-2.539528"
                                 y3="-1.533858"
                                 z3="0.002143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.373738"
                                 y3="-0.381851"
                                 z3="0.080565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-1.0696"
                                 y3="-1.39679"
                                 z3="-0.099174">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.789187"
                                 y3="0.980952"
                                 z3="0.060778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.750704"
                                 y3="2.435885"
                                 z3="-0.049419">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.509616"
                                 y3="1.417618"
                                 z3="-0.204588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.691926"
                                 y3="2.549801"
                                 z3="-0.165822">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-3.122991"
                                 y3="-2.827709"
                                 z3="0.015774">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.780669"
                                 y3="-0.537513"
                                 z3="0.17283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.18414"
                                 y3="-1.104306"
                                 z3="-0.017653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.519099"
                                 y3="-2.972937"
                                 z3="0.110061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-5.351048"
                                 y3="-1.823866"
                                 z3="0.188818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.872535"
                                 y3="-2.117492"
                                 z3="-0.740725">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.913789"
                                 y3="-0.279041"
                                 z3="0.883238">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.271349"
                                 y3="3.861026"
                                 z3="-0.250093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="5.263081"
                                 y3="-2.285096"
                                 z3="-0.582166">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.307368"
                                 y3="-0.447534"
                                 z3="1.025242">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="5.992056"
                                 y3="-1.445143"
                                 z3="0.293046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.586644"
                                 y3="1.547792"
                                 z3="-0.331549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.212786"
                                 y3="-1.907379"
                                 z3="-0.272937">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-2.458045"
                                 y3="-3.694051"
                                 z3="-0.048148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-5.395882"
                                 y3="0.365352"
                                 z3="0.229694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.966158"
                                 y3="-3.972735"
                                 z3="0.122252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-6.437709"
                                 y3="-1.940321"
                                 z3="0.261265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-1.097299"
                                 y3="4.489925"
                                 z3="-0.013342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.546599"
                                 y3="3.403783"
                                 z3="0.079057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.310851"
                                 y3="-2.757936"
                                 z3="-1.429999">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="3.390997"
                                 y3="0.454877"
                                 z3="1.504904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="5.779635"
                                 y3="-3.067657"
                                 z3="-1.148663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="5.855543"
                                 y3="0.191677"
                                 z3="1.726155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.073094"
                                 y3="-1.573462"
                                 z3="0.410308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a2 a12" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a3 a28" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a34" order="S"/>
                           <bond atomRefs2="a4 a33" order="S"/>
                           <bond atomRefs2="a5 a23" order="S"/>
                           <bond atomRefs2="a6 a11" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a13" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a16" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a17" order="S"/>
                           <bond atomRefs2="a13 a15" order="S"/>
                           <bond atomRefs2="a14 a15" order="S"/>
                           <bond atomRefs2="a14 a27" order="S"/>
                           <bond atomRefs2="a15 a23" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a29" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a30" order="S"/>
                           <bond atomRefs2="a18 a22" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a19 a31" order="S"/>
                           <bond atomRefs2="a20 a32" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a35" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a36" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a37" order="S"/>
                           <bond atomRefs2="a25 a26" order="S"/>
                           <bond atomRefs2="a25 a38" order="S"/>
                           <bond atomRefs2="a26 a39" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 13 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">326.2435999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H13N3O2/c22-11-12-10-16(24-13-6-2-1-3-7-13)17-18(19(12)23)21(26)15-9-5-4-8-14(15)20(17)25/h1-10,24H,23H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,24,25,19,20,21,22,16,17,14,23,15,18,9,10,8,6,7,13,11,12,5,4,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,25.1,26.1/rA:39O1O1NNN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;s3s6;;s9;s1s6s9;s2s7s10;s4s7;s8;s13s14;s9;s10;s3;s16;s17s19;s18;s18;s5s15;s21;s22;s24s25;s14;s3;s16;s17;s19;s20;s4;s4;s21;s22;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3012506 0.1398457 0.0972970</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= 16653 NPrTT= 87321 LenC2= 13886 LenP2D= 43856.</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= 286 RedAO= T EigKep= 1.15D-04 NBF= 286</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286</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= 273 273 273 273 273 MxSgAt= 39 MxSgA2= 39.</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">-1120.99144815152</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.96465097378</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.026797177733</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1120.59849636077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.366154613008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.03460260610</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.436106245328</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.16379065539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.129188049289</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.09628815447</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.067502500925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.30634257407</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.210054419599</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.32468582512</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.018343251056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.32822383751</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.003538012387</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.32914753645</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000923698942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.32926388503</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000116348575</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.32927593673</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000012051702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.32927864604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002709308</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.32934457125</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065925216</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.32934460858</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000037330</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.32934440539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000203192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.32934471181</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000306418</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.32934532235</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000610538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.32934534925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000026902</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.32934535037</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001123</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.32934535055</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000176</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1121.32934535058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000036</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">-1121.32934535</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">1.115771947279e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.726663376614e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.431347786698e+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=854290657.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      268488 IEndB=      268488 NGot=  2818572288 MDV=  1976101440</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  1976101440 LenY=  1976019203</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=  41041 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=    39.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     40 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=111111111111111111111111111111111111111</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= 2818571608 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=854033980.</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= 41041 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 0 Test12= 1.74D-14 1.00D-09 XBig12= 5.03D+03 6.46D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 117 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 1 Test12= 1.74D-14 1.00D-09 XBig12= 1.34D+03 4.68D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 2 Test12= 1.74D-14 1.00D-09 XBig12= 4.21D+00 1.82D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 3 Test12= 1.74D-14 1.00D-09 XBig12= 3.45D-03 3.61D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">104 vectors produced by pass 4 Test12= 1.74D-14 1.00D-09 XBig12= 9.99D-07 9.38D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">25 vectors produced by pass 5 Test12= 1.74D-14 1.00D-09 XBig12= 9.77D-11 1.01D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.74D-14 1.00D-09 XBig12= 1.21D-14 7.07D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 4.97D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 599 with 120 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 327.66 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">523.382 30.695 346.896 -3.404 13.436 112.697</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1304.280 156.997 876.527 -18.494 47.169 194.315</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">PT3760.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-08-27T11:22:44.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="88">-18.76515 -18.76142 -14.04040 -14.03926 -14.03041 -9.99821 -9.99674 -9.99466 -9.98605 -9.97597 -9.97032 -9.96639 -9.95157 -9.94637 -9.94350 -9.93558 -9.93496 -9.92768 -9.92739 -9.92304 -9.92264 -9.92220 -9.92188 -9.92143 -9.92026 -9.91763 -0.95552 -0.95147 -0.89153 -0.87866 -0.85593 -0.80877 -0.79852 -0.78078 -0.75409 -0.71612 -0.70417 -0.70042 -0.69152 -0.67121 -0.64804 -0.61803 -0.60259 -0.57890 -0.56534 -0.56147 -0.53727 -0.53086 -0.52548 -0.50241 -0.49017 -0.48334 -0.46339 -0.45291 -0.44623 -0.44079 -0.42473 -0.42052 -0.41245 -0.40704 -0.40194 -0.39921 -0.39403 -0.38988 -0.38040 -0.37942 -0.37449 -0.36758 -0.36227 -0.35034 -0.33803 -0.33280 -0.33111 -0.32526 -0.32267 -0.32035 -0.31724 -0.31701 -0.31590 -0.27470 -0.25845 -0.24808 -0.24399 -0.24175 -0.23381 -0.22463 -0.21875 -0.18383</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="198">-0.14477 -0.09459 -0.08206 -0.05611 -0.05287 -0.04038 -0.03741 -0.01776 0.00672 0.03541 0.05124 0.07672 0.08218 0.08575 0.09285 0.09605 0.10757 0.11619 0.12061 0.12288 0.12867 0.13250 0.13623 0.13852 0.14514 0.15260 0.15391 0.15513 0.17282 0.18201 0.18873 0.19145 0.19474 0.19815 0.20756 0.20892 0.21757 0.22892 0.23188 0.24260 0.24616 0.24959 0.25514 0.25569 0.26030 0.26732 0.26920 0.27502 0.27848 0.27953 0.28447 0.29138 0.29597 0.30086 0.31036 0.31978 0.32247 0.32397 0.32727 0.33405 0.33738 0.34069 0.34318 0.34906 0.34954 0.35398 0.36217 0.36579 0.36750 0.36949 0.37023 0.38076 0.38211 0.38459 0.38688 0.38744 0.39268 0.39797 0.40089 0.40650 0.41221 0.41916 0.42766 0.43252 0.44069 0.44833 0.45332 0.45776 0.46746 0.47163 0.47970 0.48175 0.48646 0.48927 0.49666 0.51001 0.52682 0.53464 0.54043 0.54986 0.55818 0.56442 0.57580 0.58583 0.59361 0.59706 0.60663 0.61178 0.61674 0.62474 0.63095 0.63303 0.64953 0.65291 0.66046 0.66367 0.67619 0.69407 0.69537 0.72840 0.74691 0.76758 0.79142 0.81443 0.82247 0.82940 0.84905 0.85091 0.87507 0.88778 0.89445 0.90370 0.91298 0.92167 0.93657 0.94513 0.95405 0.97413 0.98179 1.00679 1.00913 1.02006 1.02837 1.03742 1.04913 1.05709 1.06481 1.07197 1.09670 1.11548 1.12315 1.14397 1.15384 1.15878 1.19167 1.19501 1.21372 1.22946 1.24202 1.25430 1.26964 1.28583 1.32497 1.33004 1.37248 1.38719 1.43619 1.47483 1.48009 1.54341 1.66294 1.73757 22.22166 22.30127 22.42816 22.49240 22.52117 22.53951 22.55245 22.56276 22.58071 22.60865 22.61788 22.63410 22.65193 22.65746 22.70253 22.71426 22.71851 22.73560 22.75692 22.77665 22.79088 31.47129 31.48361 31.54507 41.53484 41.56639</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="39">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="39">O O N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="39">-0.311537 -0.302163 -0.494035 -0.648591 -0.009081 0.082093 0.166189 0.292024 0.293303 0.283553 -0.130614 -0.168872 0.085281 -0.621707 0.359365 -0.385928 -0.384356 0.429198 -0.228627 -0.229064 -0.425948 -0.383225 -0.304023 -0.195513 -0.217497 -0.248895 0.304055 0.380019 0.293121 0.293960 0.238692 0.238871 0.338885 0.394852 0.250962 0.267925 0.231231 0.231762 0.234338</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="26">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="26">O O N N N C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="26">-0.311537 -0.302163 -0.114016 0.085146 -0.009081 0.082093 0.166189 0.292024 0.293303 0.283553 -0.130614 -0.168872 0.085281 -0.317652 0.359365 -0.092808 -0.090395 0.429198 0.010065 0.009806 -0.174986 -0.115300 -0.304023 0.035719 0.014265 -0.014557</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.12217266e-01 -1.01822660e+00 1.28826525e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.23382206e+02 3.06946297e+01 3.46895635e+02 -3.40413540e+00 1.34357152e+01 1.12696815e+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">-0.0006 -0.0004 -0.0001 2.0927 6.6513 7.7379 33.8779 39.0903 44.0597</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="111">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="111">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="111">33.8165 39.0880 44.0592 71.0592 89.1075 105.6534 112.8944 148.7050 156.0025 168.5108 205.5795 234.4506 238.0945 264.1220 308.0652 327.0945 358.3711 366.9109 389.6161 407.3039 410.4662 419.1192 425.5831 445.0722 464.3801 483.1177 502.1044 513.2396 527.9510 552.8426 566.1100 573.1081 606.0916 616.2245 629.7235 657.4622 689.7577 693.7135 702.4989 720.2113 729.6791 760.5139 762.8114 800.6080 807.2162 822.2118 843.0847 859.4059 860.0149 880.3766 897.7840 912.4888 933.2583 935.6875 942.9607 975.7814 985.8345 992.5212 997.1458 997.5765 1014.2013 1025.9303 1030.8699 1087.3026 1088.1855 1117.8545 1143.0191 1170.9475 1173.5174 1184.9808 1188.6968 1244.6599 1249.7190 1270.4633 1298.4181 1317.9169 1331.2731 1350.9288 1370.5327 1379.5454 1386.1891 1407.2815 1417.3112 1437.0076 1450.8289 1457.0473 1472.1841 1486.1621 1520.5894 1527.8551 1563.4416 1575.9846 1590.2768 1603.3543 1608.0293 1611.7765 1629.3962 2164.5318 3002.8070 3130.2014 3135.0924 3135.8920 3148.3220 3153.0257 3155.6217 3166.8353 3170.8182 3174.1265 3176.9823 3216.4614 3587.3974</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="111">5.7535 5.3260 6.3171 5.2899 5.7769 6.8347 10.0484 6.0104 6.4304 5.7645 7.3407 5.9217 5.2104 5.6709 7.2275 6.3151 5.8020 6.4760 7.5187 7.3014 3.3130 6.0375 3.5800 6.2468 10.4304 4.9962 3.6013 8.1047 2.6780 7.2546 1.4560 7.5965 6.0972 6.6333 6.0787 6.2818 4.9029 3.2026 3.3573 4.4392 2.7521 4.5866 1.8098 5.6316 1.9331 3.2872 1.3302 1.4393 1.7863 3.5756 1.4704 1.5164 1.8864 1.4495 4.3242 1.4085 5.1527 1.3141 4.9719 1.4014 1.3625 2.1293 2.1202 2.0092 1.8357 3.6244 1.8661 1.1022 1.0516 2.0401 1.1974 3.0252 1.7044 2.4231 1.7603 2.3740 2.0759 3.9313 4.1772 8.4110 7.0190 7.9542 3.7592 3.3155 2.9761 3.6633 2.7932 2.6701 7.5505 5.7488 2.1390 3.1970 3.3399 3.2696 6.0517 3.7148 6.1321 12.6242 1.0836 1.0850 1.0881 1.0865 1.0924 1.0909 1.0965 1.0944 1.1013 1.0994 1.0926 1.0641 1.0890</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="111">0.0039 0.0048 0.0072 0.0157 0.0270 0.0450 0.0755 0.0783 0.0922 0.0964 0.1828 0.1918 0.1740 0.2331 0.4041 0.3981 0.4390 0.5137 0.6725 0.7137 0.3289 0.6249 0.3820 0.7291 1.3253 0.6871 0.5349 1.2578 0.4398 1.3064 0.2749 1.4701 1.3196 1.4841 1.4202 1.5998 1.3743 0.9081 0.9762 1.3567 0.8633 1.5630 0.6204 2.1268 0.7421 1.3093 0.5571 0.6263 0.7784 1.6328 0.6983 0.7439 0.9680 0.7477 2.2654 0.7902 2.9505 0.7627 2.9126 0.8217 0.8257 1.3204 1.3275 1.3995 1.2807 2.6684 1.4365 0.8904 0.8533 1.6878 0.9968 2.7613 1.5683 2.3043 1.7485 2.4294 2.1676 4.2271 4.6229 9.4313 7.9464 9.2813 4.4492 4.0338 3.6908 4.5822 3.5668 3.4747 10.2861 7.9066 3.0806 4.6785 4.9765 4.9522 9.2197 5.6858 9.5921 34.8482 5.7568 6.2636 6.3009 6.2949 6.3798 6.3897 6.4333 6.4665 6.5239 6.5263 6.4977 6.4860 8.2571</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="111">0.6962 0.1851 0.2356 0.3831 1.3161 6.9203 3.5096 0.5772 1.3984 0.2087 0.1979 0.6276 2.3721 3.0552 2.3822 2.9636 2.6245 0.5246 3.2106 9.3280 0.4617 1.4222 0.5017 23.0257 5.4580 6.7284 11.2312 0.3668 10.0275 3.1792 126.7320 9.7844 4.7948 0.6054 6.0554 12.2490 1.4762 13.8194 23.2703 4.5863 32.2827 8.7045 45.6243 3.8862 48.0428 12.7916 5.9712 79.6475 50.4413 28.7557 21.7448 85.5918 0.3905 9.3164 28.4803 1.7612 1.7756 1.3946 24.7757 5.9903 0.0327 10.3031 11.0230 10.2330 5.6546 24.4388 17.5942 15.8721 0.1610 5.3113 0.3576 19.3904 21.3633 24.1473 82.3135 420.6668 305.9429 137.2927 39.3603 1.4814 7.5190 19.3473 67.0041 20.0630 6.2687 4.9130 5.7632 108.0970 305.9413 343.8890 80.7948 99.8777 72.6096 150.3788 6.1826 4.1077 82.6694 49.8912 32.0959 9.3851 1.3859 4.0067 14.2430 15.5501 25.5308 1.2736 28.6454 33.0234 0.1693 40.0930 83.6652</array>
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                  <bond atomRefs2="a10 a17" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a15" order="S"/>
                  <bond atomRefs2="a14 a27" order="S"/>
                  <bond atomRefs2="a15 a23" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a29" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a30" order="S"/>
                  <bond atomRefs2="a18 a22" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a19 a31" order="S"/>
                  <bond atomRefs2="a20 a32" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a35" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a36" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a37" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a25 a38" order="S"/>
                  <bond atomRefs2="a26 a39" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">326.2435999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H13N3O2/c22-11-12-10-16(24-13-6-2-1-3-7-13)17-18(19(12)23)21(26)15-9-5-4-8-14(15)20(17)25/h1-10,24H,23H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,24,25,19,20,21,22,16,17,14,23,15,18,9,10,8,6,7,13,11,12,5,4,3,1,2/E:(2,3)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.1,25.1,26.1/rA:39O1O1NNN1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C2C3C3C3HHHHHHHHHHHHH/rB:;;;;;s6;s3s6;;s9;s1s6s9;s2s7s10;s4s7;s8;s13s14;s9;s10;s3;s16;s17s19;s18;s18;s5s15;s21;s22;s24s25;s14;s3;s16;s17;s19;s20;s4;s4;s21;s22;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
