<?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-KIMIK2080</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000149254</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-6.8146"
                        y3="0.0002"
                        z3="0.5337"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-4.9501"
                        y3="-0.0005"
                        z3="1.8580"/>
                  <atom elementType="N"
                        id="a3"
                        x3="0.6990"
                        y3="-0.0022"
                        z3="-1.4956"/>
                  <atom elementType="N" id="a4" x3="4.0342" y3="0.0030" z3="1.0433"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-4.8040"
                        y3="-0.0013"
                        z3="-0.4829"/>
                  <atom elementType="C"
                        id="a6"
                        x3="1.8300"
                        y3="-0.0005"
                        z3="-0.6345"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.3831"
                        y3="-1.2143"
                        z3="-0.2141"/>
                  <atom elementType="C"
                        id="a8"
                        x3="2.3800"
                        y3="1.2150"
                        z3="-0.2153"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.5004"
                        y3="-1.1650"
                        z3="0.6365"/>
                  <atom elementType="C"
                        id="a10"
                        x3="3.4976"
                        y3="1.1693"
                        z3="0.6353"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-0.6789"
                        y3="-0.0029"
                        z3="-1.2423"/>
                  <atom elementType="C"
                        id="a12"
                        x3="1.8509"
                        y3="-2.4505"
                        z3="-0.6200"/>
                  <atom elementType="C"
                        id="a13"
                        x3="1.8448"
                        y3="2.4495"
                        z3="-0.6224"/>
                  <atom elementType="C"
                        id="a14"
                        x3="4.0556"
                        y3="-2.3701"
                        z3="1.0585"/>
                  <atom elementType="C"
                        id="a15"
                        x3="4.0498"
                        y3="2.3762"
                        z3="1.0562"/>
                  <atom elementType="C"
                        id="a16"
                        x3="2.4246"
                        y3="-3.6410"
                        z3="-0.1840"/>
                  <atom elementType="C"
                        id="a17"
                        x3="2.4155"
                        y3="3.6420"
                        z3="-0.1874"/>
                  <atom elementType="C"
                        id="a18"
                        x3="3.5293"
                        y3="-3.6004"
                        z3="0.6570"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.5203"
                        y3="3.6047"
                        z3="0.6537"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.5927"
                        y3="-0.0035"
                        z3="-2.3022"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.1553"
                        y3="-0.0017"
                        z3="0.0738"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.4318"
                        y3="-0.0020"
                        z3="-0.7354"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-2.9644"
                        y3="-0.0029"
                        z3="-2.0497"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.5272"
                        y3="-0.0014"
                        z3="0.3265"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.4615"
                        y3="-0.0002"
                        z3="0.7449"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-7.6344"
                        y3="0.0004"
                        z3="1.7083"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.9547"
                        y3="-0.0061"
                        z3="-2.4786"/>
                  <atom elementType="H"
                        id="a28"
                        x3="0.9907"
                        y3="-2.5185"
                        z3="-1.2810"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.9845"
                        y3="2.5149"
                        z3="-1.2834"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.9218"
                        y3="-2.3647"
                        z3="1.7178"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.9160"
                        y3="2.3735"
                        z3="1.7155"/>
                  <atom elementType="H"
                        id="a32"
                        x3="2.0124"
                        y3="-4.5944"
                        z3="-0.4998"/>
                  <atom elementType="H"
                        id="a33"
                        x3="2.0009"
                        y3="4.5941"
                        z3="-0.5040"/>
                  <atom elementType="H"
                        id="a34"
                        x3="3.9848"
                        y3="-4.5236"
                        z3="1.0029"/>
                  <atom elementType="H"
                        id="a35"
                        x3="3.9735"
                        y3="4.5294"
                        z3="0.9988"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.2435"
                        y3="-0.0041"
                        z3="-3.3319"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.4728"
                        y3="-0.0010"
                        z3="0.9200"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.6581"
                        y3="-0.0033"
                        z3="-2.8867"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.8143"
                        y3="-0.0004"
                        z3="1.3689"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.4056"
                        y3="-0.0014"
                        z3="-1.3031"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-7.4462"
                        y3="0.9007"
                        z3="2.3008"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-7.4468"
                        y3="-0.9002"
                        z3="2.3006"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-8.6808"
                        y3="0.0008"
                        z3="1.3918"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a40" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
               </bondArray>
               <formula concise="C 21 H 17 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/C21H17N3O2/c1-26-21(25)23-15-12-10-14(11-13-15)22-20-16-6-2-4-8-18(16)24-19-9-5-3-7-17(19)20/h2-13,22-23H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,16,17,18,19,12,13,14,15,20,21,23,24,11,22,7,8,9,10,6,25,3,5,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,25.1/rA:43OO1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s4s7;s4s8;s3;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s11;s11;s5;s20s22;s21s22;s1s2s5;s1;s3;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;s5;s26;s26;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-4208.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=000149254.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000149254</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">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 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 24 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">25 26 25 6 11 27 9 10 22 25 40 7 8 9 12 10 13 14 15 20 21 16 28 17 29 18 30 19 31 18 32 19 33 34 35 23 36 24 37 23 24 38 39 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.3695 1.4324 1.225 1.4215 1.401 1.0157 1.3471 1.3471 1.3952 1.3928 1.0172 1.3986 1.3985 1.4051 1.4058 1.4052 1.4058 1.3923 1.3924 1.3994 1.3997 1.3916 1.087 1.3918 1.0869 1.3971 1.0886 1.397 1.0886 1.389 1.0856 1.389 1.0856 1.086 1.0861 1.3947 1.0873 1.395 1.0871 1.3949 1.395 1.0871 1.0812 1.0941 1.0941 1.0932</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="74">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">25 6 6 11 9 22 22 25 3 3 7 6 6 9 6 6 10 4 4 7 4 4 8 3 3 20 7 7 16 8 8 17 9 9 18 10 10 19 12 12 18 13 13 19 14 14 16 15 15 17 11 11 23 11 11 24 5 5 23 20 20 22 21 21 22 1 1 2 1 1 1 41 41 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">26 11 27 27 10 25 40 40 7 8 8 9 12 12 10 13 13 7 14 14 8 15 15 20 21 21 16 28 28 17 29 29 18 30 30 19 31 31 18 32 32 19 33 33 16 34 34 17 35 35 23 36 36 24 37 37 23 24 24 22 38 38 22 39 39 2 5 5 41 42 43 42 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="74">116.0412 132.2993 112.7036 114.9969 120.0911 128.596 115.8329 115.5712 119.7167 119.7056 120.5777 117.7745 121.7821 120.4434 117.7734 121.7857 120.4409 121.8926 120.0607 118.0466 121.8906 120.0616 118.0478 120.3501 120.3155 119.3343 120.3821 122.0192 117.5981 120.3855 122.0266 117.5873 121.6602 119.7731 118.5667 121.6572 119.7694 118.5734 119.5103 120.24 120.2497 119.4985 120.2442 120.2572 119.9574 119.9381 120.1044 119.97 119.9348 120.0952 120.3363 120.5003 119.1634 120.3359 121.213 118.4511 120.0032 120.0002 119.9966 120.0069 119.2216 120.7716 119.9899 115.8355 124.1746 123.5473 109.298 127.1546 110.2276 110.2228 108.084 110.7736 108.7315 108.7324</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="105">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="105">26 26 25 25 25 11 11 27 27 6 6 27 27 10 10 9 9 25 25 40 40 22 22 40 40 3 3 8 8 3 3 7 7 6 6 12 12 6 6 9 9 6 6 13 13 6 6 10 10 4 4 7 7 4 4 8 8 3 3 21 21 3 3 20 20 7 7 28 28 8 8 29 29 9 9 30 30 10 10 31 31 12 12 32 32 13 13 33 33 11 11 36 36 11 11 37 37 5 5 24 24 5 5 23 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">25 25 26 26 26 6 6 6 6 11 11 11 11 9 9 10 10 22 22 22 22 25 25 25 25 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 20 20 20 20 21 21 21 21 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="105">2 5 41 42 43 7 8 7 8 20 21 20 21 7 14 8 15 23 24 23 24 1 2 1 2 9 12 9 12 10 13 10 13 4 14 4 14 16 28 16 28 4 15 4 15 17 29 17 29 18 30 18 30 19 31 19 31 23 36 23 36 24 37 24 37 18 32 18 32 19 33 19 33 16 34 16 34 17 35 17 35 14 34 14 34 15 35 15 35 22 38 22 38 22 39 22 39 20 38 20 38 21 39 21 39</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="105">0.0065 179.9586 61.2872 -61.2983 179.9953 90.0503 -89.9594 -89.7636 90.2267 179.9451 0.007 -0.2444 179.8176 0.0031 179.9946 0.0042 179.997 -179.9911 -0.0101 -0.0059 179.9751 179.9988 -0.0512 0.0135 179.9635 179.9964 -0.0007 0.0062 -179.9909 -179.9897 -0.003 0.0005 179.9873 -0.0082 -179.9999 179.989 -0.0027 179.9963 0.2994 -0.0007 -179.6977 -0.0059 -179.9989 -179.9929 0.0142 179.9982 -0.2949 -0.0153 179.6915 -179.9854 0.0024 0.0064 179.9942 -179.9974 0.0058 -0.0043 179.9989 -179.9383 0.041 0.0004 179.9797 179.9526 -0.0485 0.0139 -179.9872 0.0006 -179.9308 179.7107 -0.2207 0.0062 179.9401 -179.7134 0.2205 -0.0066 179.9826 -179.9946 -0.0054 -0.0047 -179.985 179.9922 0.0118 0.003 -179.9862 179.9343 -0.0548 0.0037 179.984 -179.9302 0.0501 -0.0144 179.9951 -179.994 0.0155 -0.0141 -179.9968 179.9869 0.0043 179.9953 -0.0144 0.0142 -179.9954 -179.981 0.0001 0.0 179.9811</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">235</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">258</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">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 18145 NPrTT= 94125 LenC2= 14653 LenP2D= 45587.</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= 294 RedAO= T EigKep= 4.02D-04 NBF= 294</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294</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 23 out of a maximum of 235</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="123">0.00395 0.01059 0.01263 0.01544 0.01755 0.01771 0.01787 0.01885 0.01950 0.02031 0.02038 0.02059 0.02082 0.02093 0.02096 0.02106 0.02111 0.02123 0.02124 0.02132 0.02136 0.02147 0.02154 0.02155 0.02157 0.02160 0.02162 0.02170 0.02182 0.02185 0.02194 0.02202 0.02212 0.02213 0.02224 0.02438 0.03718 0.06610 0.10269 0.10733 0.11237 0.13942 0.15680 0.15863 0.15930 0.15971 0.15992 0.15996 0.15997 0.15999 0.16005 0.16012 0.16039 0.16053 0.16081 0.16225 0.16426 0.20568 0.21080 0.21803 0.21972 0.22015 0.22596 0.22610 0.23003 0.23721 0.24206 0.24393 0.24455 0.24511 0.24976 0.24994 0.25178 0.25231 0.26874 0.32424 0.33667 0.34343 0.34406 0.34471 0.34978 0.34990 0.35103 0.35129 0.35167 0.35232 0.35249 0.35276 0.35321 0.35350 0.35733 0.35982 0.38925 0.40197 0.41512 0.41737 0.41844 0.42267 0.42663 0.42939 0.43646 0.44422 0.44778 0.44820 0.45246 0.45399 0.45558 0.45649 0.46003 0.46368 0.46505 0.46859 0.46962 0.47010 0.47102 0.47828 0.49208 0.50741 0.53501 0.54637 0.60763 0.92814 0.94767</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-9.98951144D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00090487 0.00000060</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000026 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="225">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="225">2.66812 2.79099 2.37354 2.66547 2.68700 1.93120 2.58982 2.59202 2.68793 2.61396 1.93170 2.71557 2.71290 2.75609 2.71906 2.76157 2.71902 2.72017 2.72148 2.68532 2.68415 2.63416 2.07195 2.63172 2.06500 2.62939 2.06791 2.62808 2.06783 2.71319 2.07014 2.71424 2.07001 2.07024 2.07037 2.65705 2.07228 2.65932 2.06727 2.68283 2.68380 2.07341 2.06364 2.08466 2.08466 2.07713 2.00022 2.24880 2.01100 2.00265 2.05164 2.22883 2.05000 2.00435 2.06671 2.14109 2.07332 2.06541 2.15144 2.06618 2.05586 2.16089 2.06504 2.15513 2.05240 2.07552 2.16267 2.04469 2.07520 2.07061 2.14283 2.06886 2.11318 2.09481 2.07442 2.11181 2.08605 2.08531 2.11225 2.03931 2.13161 2.11192 2.03845 2.13265 2.10134 2.09395 2.08772 2.10472 2.09082 2.08763 2.09641 2.09934 2.08726 2.09513 2.09954 2.08837 2.10524 2.09141 2.08650 2.11287 2.09159 2.07869 2.05486 2.15013 2.07819 2.10480 2.08336 2.09497 2.09625 2.10041 2.08645 2.16612 1.87911 2.23796 1.92810 1.92796 1.82825 1.90441 1.93724 1.93725 -0.00207 3.13970 1.05313 -1.05564 3.14037 2.35045 -0.86096 -0.55998 2.51180 2.89158 -0.29571 -0.48027 2.61563 -0.04122 3.11824 -0.01858 -3.12178 3.14014 0.00187 -0.00291 -3.14118 3.13752 -0.00389 -0.00265 3.13912 3.06604 -0.09503 -0.00850 3.11361 -3.11645 -0.03276 -0.04492 3.03877 0.05516 -3.10452 -3.06792 0.05558 3.11055 -0.07382 -0.05053 3.04829 0.06195 -3.11867 -3.02500 0.07757 -3.14030 -0.00555 -0.05690 3.07786 3.10308 -0.03228 -0.02149 3.12634 3.06091 -0.06179 -0.04428 3.11620 3.09677 -0.05374 -0.00109 3.13159 -3.10888 0.02418 -0.01294 3.12011 0.01027 3.13175 -3.08904 0.03244 0.00116 3.13667 -3.13359 0.00192 -0.01944 -3.14051 3.11558 -0.00549 -0.01192 -3.13498 3.10975 -0.01331 0.02566 -3.13631 -3.09589 0.02532 0.03449 -3.12552 -3.10103 0.02215 0.01384 -3.13849 -3.11886 0.01200 0.01420 -3.14007 -3.11891 0.01000 3.13220 0.00141 -0.01258 3.13983 3.13688 0.00786 -0.00135 -3.13037</array>
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                        <array dataType="xsd:double" dictRef="cc:delta.total" size="225">-0.00015 -0.00030 0.00007 0.00008 -0.00020 0.00005 -0.00011 0.00003 0.00009 -0.00009 0.00003 -0.00005 0.00007 0.00000 0.00008 -0.00002 0.00001 0.00003 -0.00001 -0.00006 0.00008 -0.00001 0.00000 0.00006 0.00000 0.00000 0.00001 0.00003 0.00001 0.00011 0.00002 0.00002 0.00002 0.00001 0.00000 0.00009 0.00003 0.00000 0.00003 -0.00006 0.00013 0.00001 0.00003 0.00003 0.00003 0.00004 0.00012 0.00026 -0.00004 0.00013 0.00009 0.00018 -0.00014 -0.00004 -0.00029 0.00024 0.00004 0.00005 -0.00009 0.00004 -0.00009 0.00015 -0.00007 -0.00009 0.00006 0.00002 0.00002 -0.00013 0.00011 0.00012 -0.00021 0.00008 -0.00006 -0.00013 0.00019 -0.00001 0.00015 -0.00014 -0.00003 0.00001 0.00003 -0.00001 -0.00006 0.00007 0.00003 -0.00001 -0.00002 0.00007 -0.00010 0.00002 0.00001 -0.00001 0.00000 -0.00007 0.00002 0.00005 -0.00005 0.00004 0.00001 -0.00004 -0.00003 0.00007 0.00001 -0.00006 0.00005 0.00000 -0.00001 0.00001 -0.00005 0.00010 -0.00005 0.00005 -0.00007 0.00001 0.00010 0.00010 0.00000 -0.00003 -0.00008 -0.00008 0.00010 0.00019 0.00019 0.00010 0.00015 0.00076 0.00073 -0.00120 -0.00123 -0.00060 -0.00062 0.00134 0.00131 0.00022 0.00026 0.00005 -0.00001 -0.00007 -0.00006 0.00011 0.00012 0.00019 0.00028 0.00001 0.00010 -0.00032 -0.00029 -0.00030 -0.00027 0.00058 0.00059 0.00054 0.00055 -0.00010 -0.00013 -0.00012 -0.00016 0.00014 0.00010 0.00017 0.00013 -0.00043 -0.00038 -0.00045 -0.00040 0.00022 0.00029 0.00023 0.00030 0.00002 0.00003 0.00005 0.00006 0.00034 0.00027 0.00029 0.00022 -0.00009 0.00000 -0.00005 0.00003 -0.00002 0.00000 -0.00005 -0.00003 -0.00006 0.00000 -0.00002 0.00005 0.00007 0.00016 0.00000 0.00009 0.00006 0.00011 0.00005 0.00009 0.00000 0.00001 0.00007 0.00007 -0.00006 -0.00010 -0.00012 -0.00016 -0.00019 -0.00019 -0.00028 -0.00029 0.00011 0.00003 0.00002 -0.00005 0.00010 0.00005 0.00008 0.00003 -0.00005 0.00003 -0.00006 0.00002 -0.00006 -0.00001 -0.00005 0.00000</array>
                        <array dataType="xsd:double" dictRef="cc:newval" size="225">2.66797 2.79069 2.37361 2.66555 2.68680 1.93125 2.58971 2.59205 2.68801 2.61387 1.93174 2.71551 2.71297 2.75609 2.71914 2.76156 2.71903 2.72020 2.72147 2.68526 2.68424 2.63416 2.07194 2.63178 2.06499 2.62939 2.06793 2.62811 2.06784 2.71330 2.07016 2.71426 2.07004 2.07026 2.07038 2.65714 2.07230 2.65932 2.06730 2.68277 2.68393 2.07342 2.06367 2.08469 2.08470 2.07718 2.00035 2.24906 2.01096 2.00278 2.05173 2.22902 2.04986 2.00431 2.06643 2.14133 2.07337 2.06546 2.15135 2.06621 2.05577 2.16104 2.06497 2.15505 2.05246 2.07555 2.16268 2.04456 2.07532 2.07073 2.14262 2.06895 2.11312 2.09468 2.07461 2.11180 2.08620 2.08517 2.11222 2.03931 2.13164 2.11191 2.03840 2.13272 2.10137 2.09394 2.08770 2.10479 2.09073 2.08765 2.09642 2.09933 2.08725 2.09505 2.09957 2.08842 2.10519 2.09145 2.08651 2.11283 2.09156 2.07876 2.05487 2.15007 2.07824 2.10480 2.08335 2.09498 2.09620 2.10051 2.08640 2.16617 1.87904 2.23797 1.92820 1.92806 1.82826 1.90438 1.93716 1.93717 -0.00198 3.13988 1.05332 -1.05554 3.14051 2.35121 -0.86023 -0.56117 2.51057 2.89098 -0.29634 -0.47893 2.61694 -0.04100 3.11849 -0.01854 -3.12179 3.14007 0.00180 -0.00279 -3.14106 3.13770 -0.00361 -0.00265 3.13922 3.06572 -0.09533 -0.00880 3.11334 -3.11586 -0.03217 -0.04438 3.03931 0.05506 -3.10465 -3.06804 0.05543 3.11069 -0.07372 -0.05036 3.04841 0.06152 -3.11905 -3.02544 0.07718 -3.14008 -0.00526 -0.05667 3.07815 3.10309 -0.03225 -0.02144 3.12640 3.06125 -0.06152 -0.04400 3.11642 3.09668 -0.05374 -0.00114 3.13162 -3.10890 0.02417 -0.01299 3.12008 0.01021 3.13175 -3.08905 0.03249 0.00123 3.13684 -3.13360 0.00201 -0.01938 -3.14040 3.11563 -0.00539 -0.01192 -3.13497 3.10982 -0.01324 0.02561 -3.13641 -3.09601 0.02516 0.03430 -3.12571 -3.10131 0.02186 0.01395 -3.13846 -3.11884 0.01194 0.01431 -3.14001 -3.11883 0.01004 3.13215 0.00144 -0.01263 3.13985 3.13682 0.00785 -0.00140 -3.13037</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">0.000078 0.000015 0.004765 0.000905</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">-1.539094e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="46">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="46">1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 21 21 22 22 23 24 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="46">25 26 25 6 11 27 9 10 22 25 40 7 8 9 12 10 13 14 15 20 21 16 28 17 29 18 30 19 31 18 32 19 33 34 35 23 36 24 37 23 24 38 39 41 42 43</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="46">1.4119 1.4769 1.256 1.4105 1.4219 1.0219 1.3705 1.3716 1.4224 1.3832 1.0222 1.437 1.4356 1.4585 1.4389 1.4614 1.4388 1.4395 1.4401 1.421 1.4204 1.3939 1.0964 1.3926 1.0927 1.3914 1.0943 1.3907 1.0942 1.4358 1.0955 1.4363 1.0954 1.0955 1.0956 1.406 1.0966 1.4073 1.094 1.4197 1.4202 1.0972 1.092 1.1032 1.1032 1.0992</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="46">-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 =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="74">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="74">25 6 6 11 9 22 22 25 3 3 7 6 6 9 6 6 10 4 4 7 4 4 8 3 3 20 7 7 16 8 8 17 9 9 18 10 10 19 12 12 18 13 13 19 14 14 16 15 15 17 11 11 23 11 11 24 5 5 23 20 20 22 21 21 22 1 1 2 1 1 1 41 41 42</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="74">1 3 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="74">26 11 27 27 10 25 40 40 7 8 8 9 12 12 10 13 13 7 14 14 8 15 15 20 21 21 16 28 28 17 29 29 18 30 30 19 31 31 18 32 32 19 33 33 16 34 34 17 35 35 23 36 36 24 37 37 23 24 24 22 38 38 22 39 39 2 5 5 41 42 43 42 43 43</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="74">114.6044 128.8467 115.2215 114.7436 117.5501 127.7028 117.4563 114.8409 118.4139 122.6754 118.7927 118.3394 123.2683 118.3832 117.7919 123.8099 118.318 123.4801 117.5936 118.9186 123.9117 117.1522 118.9005 118.6372 122.7753 118.5372 121.0765 120.0237 118.8554 120.9977 119.5218 119.4794 121.0231 116.8437 122.1322 121.004 116.7947 122.1921 120.3979 119.9745 119.6177 120.5917 119.7952 119.6122 120.1154 120.2833 119.591 120.042 120.295 119.6546 120.6214 119.829 119.5476 121.0585 119.8394 119.1002 117.7348 123.1936 119.0713 120.5963 119.3678 120.0331 120.1063 120.3447 119.545 124.1096 107.6648 128.2256 110.4722 110.464 104.7513 109.1149 110.9958 110.9964</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="74">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="104">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="104">26 26 25 25 25 11 11 27 27 6 6 27 27 10 10 9 9 25 25 40 40 22 22 40 40 3 3 8 8 3 3 7 7 6 6 12 12 6 6 9 9 6 6 13 13 6 6 10 10 4 4 7 7 4 4 8 8 3 3 21 21 3 3 20 20 7 7 28 28 8 8 29 29 9 9 30 30 10 10 31 31 12 12 32 32 13 13 33 33 11 11 36 36 11 11 37 37 5 5 24 24 5 5 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="104">1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="104">25 25 26 26 26 6 6 6 6 11 11 11 11 9 9 10 10 22 22 22 22 25 25 25 25 7 7 7 7 8 8 8 8 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 20 20 20 20 21 21 21 21 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="104">2 5 41 42 43 7 8 7 8 20 21 20 21 7 14 8 15 23 24 23 24 1 2 1 2 9 12 9 12 10 13 10 13 4 14 4 14 16 28 16 28 4 15 4 15 17 29 17 29 18 30 18 30 19 31 19 31 23 36 23 36 24 37 24 37 18 32 18 32 19 33 19 33 16 34 16 34 17 35 17 35 14 34 14 34 15 35 15 35 22 38 22 38 22 39 22 39 20 38 20 38 21 39 21</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="104">-0.1188 179.8913 60.3399 -60.4839 179.9297 134.671 -49.3292 -32.0842 143.9155 165.6751 -16.9431 -27.5173 149.8644 -2.3618 178.6618 -1.0647 -178.8648 179.9168 0.1071 -0.1665 -179.9763 179.7664 -0.223 -0.1521 179.8585 175.671 -5.4451 -0.487 178.3969 -178.5592 -1.8768 -2.5739 174.1085 3.1605 -177.8759 -175.7788 3.1847 178.2213 -4.2295 -2.8952 174.654 3.5494 -178.6865 -173.3195 4.4445 -179.9262 -0.3179 -3.26 176.3482 177.7934 -1.8493 -1.2312 179.1261 175.3774 -3.5405 -2.5373 178.5449 177.4319 -3.079 -0.0623 179.4268 -178.1257 1.3851 -0.7414 178.7694 0.5884 179.4361 -176.9888 1.8589 0.0667 179.7182 -179.5417 0.1098 -1.114 -179.938 178.5096 -0.3144 -0.6832 -179.6212 178.1754 -0.7627 1.4705 -179.6974 -177.3813 1.4508 1.9762 -179.0789 -177.6759 1.269 0.7932 -179.8222 -178.6974 0.6873 0.8138 -179.9125 -178.7005 0.5731 179.4616 0.081 -0.7205 179.8989 179.7299 0.4504 -0.0775</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="104">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-6.8146"
                                 y3="0.0002"
                                 z3="0.5337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-4.9501"
                                 y3="-0.0005"
                                 z3="1.8580">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.6990"
                                 y3="-0.0022"
                                 z3="-1.4956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a4" x3="4.0342" y3="0.0030" z3="1.0433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.8040"
                                 y3="-0.0013"
                                 z3="-0.4829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.8300"
                                 y3="-0.0005"
                                 z3="-0.6345">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.3831"
                                 y3="-1.2143"
                                 z3="-0.2141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.3800"
                                 y3="1.2150"
                                 z3="-0.2153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.5004"
                                 y3="-1.1650"
                                 z3="0.6365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.4976"
                                 y3="1.1693"
                                 z3="0.6353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.6789"
                                 y3="-0.0029"
                                 z3="-1.2423">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.8509"
                                 y3="-2.4505"
                                 z3="-0.6200">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.8448"
                                 y3="2.4495"
                                 z3="-0.6224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.0556"
                                 y3="-2.3701"
                                 z3="1.0585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="4.0498"
                                 y3="2.3762"
                                 z3="1.0562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.4246"
                                 y3="-3.6410"
                                 z3="-0.1840">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.4155"
                                 y3="3.6420"
                                 z3="-0.1874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="3.5293"
                                 y3="-3.6004"
                                 z3="0.6570">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.5203"
                                 y3="3.6047"
                                 z3="0.6537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.5927"
                                 y3="-0.0035"
                                 z3="-2.3022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.1553"
                                 y3="-0.0017"
                                 z3="0.0738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.4318"
                                 y3="-0.0020"
                                 z3="-0.7354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-2.9644"
                                 y3="-0.0029"
                                 z3="-2.0497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.5272"
                                 y3="-0.0014"
                                 z3="0.3265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.4615"
                                 y3="-0.0002"
                                 z3="0.7449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-7.6344"
                                 y3="0.0004"
                                 z3="1.7083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.9547"
                                 y3="-0.0061"
                                 z3="-2.4786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="0.9907"
                                 y3="-2.5185"
                                 z3="-1.2810">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.9845"
                                 y3="2.5149"
                                 z3="-1.2834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.9218"
                                 y3="-2.3647"
                                 z3="1.7178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.9160"
                                 y3="2.3735"
                                 z3="1.7155">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.0124"
                                 y3="-4.5944"
                                 z3="-0.4998">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="2.0009"
                                 y3="4.5941"
                                 z3="-0.5040">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.9848"
                                 y3="-4.5236"
                                 z3="1.0029">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="3.9735"
                                 y3="4.5294"
                                 z3="0.9988">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.2435"
                                 y3="-0.0041"
                                 z3="-3.3319">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.4728"
                                 y3="-0.0010"
                                 z3="0.9200">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.6581"
                                 y3="-0.0033"
                                 z3="-2.8867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.8143"
                                 y3="-0.0004"
                                 z3="1.3689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.4056"
                                 y3="-0.0014"
                                 z3="-1.3031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.4462"
                                 y3="0.9007"
                                 z3="2.3008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.4468"
                                 y3="-0.9002"
                                 z3="2.3006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-8.6808"
                                 y3="0.0008"
                                 z3="1.3918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a40" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 17 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">326.2435999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H17N3O2/c1-26-21(25)23-15-12-10-14(11-13-15)22-20-16-6-2-4-8-18(16)24-19-9-5-3-7-17(19)20/h2-13,22-23H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,16,17,18,19,12,13,14,15,20,21,23,24,11,22,7,8,9,10,6,25,3,5,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,25.1/rA:43OO1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s4s7;s4s8;s3;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s11;s11;s5;s20s22;s21s22;s1s2s5;s1;s3;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;s5;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="946">0.000000 2.286948 0.000000 7.782818 6.569548 0.000000 10.860762 9.021164 4.191611 0.000000 2.252996 2.345455 5.595406 8.969007 0.000000 8.723176 7.223733 1.421498 2.770112 6.635732 0.000000 9.307626 7.716394 2.438775 2.406035 7.293698 1.398559 0.000000 9.304698 7.714038 2.438546 2.406116 7.291149 1.398452 2.429302 0.000000 10.381112 8.617370 3.707532 1.347090 8.459924 2.400362 1.405101 2.765006 0.000000 10.378756 8.615513 3.707467 1.347093 8.457969 2.400357 2.764985 1.405218 2.334302 0.000000 6.387566 5.277785 1.400989 5.238064 4.194418 2.581474 3.449714 3.448895 4.727252 4.726795 0.000000 9.078978 7.641766 2.843892 3.681444 7.092607 2.450132 1.405767 3.725536 2.439703 4.170174 3.574618 0.000000 9.073084 7.637117 2.843619 3.681493 7.087483 2.450075 3.725575 1.405759 4.170186 2.439768 3.573178 4.900004 0.000000 11.137997 9.346488 4.837059 2.373245 9.299443 3.665317 2.398466 4.157300 1.392335 3.608021 5.771725 2.772098 5.562518 0.000000 11.133444 9.342900 4.836975 2.373286 9.295758 3.665335 4.157312 2.398610 3.608058 1.392368 5.770946 5.562539 2.772201 4.746304 0.000000 9.956719 8.474031 4.235429 4.168431 8.098729 3.716146 2.427241 4.856306 2.821550 4.996155 4.897702 1.391588 6.133723 2.412292 6.355003 0.000000 9.948741 8.467794 4.235322 4.168589 8.092103 3.716250 4.856481 2.427420 4.996305 2.821705 4.896266 6.133879 1.391754 6.355119 2.412411 7.283006 0.000000 10.953346 9.289882 5.058787 3.659050 9.148595 4.185077 2.786766 5.026915 2.435658 4.769855 5.853059 2.402088 6.409032 1.397080 6.012489 1.388989 7.376037 0.000000 10.946094 9.284152 5.058552 3.658979 9.142706 4.184978 5.026834 2.786774 4.769773 2.435575 5.851741 6.408951 2.402128 6.012374 1.396993 7.375803 1.389037 7.205106 0.000000 5.942271 5.345971 2.429505 6.546328 3.690841 3.807375 4.651149 4.649972 5.993722 5.992956 1.399435 4.547086 4.544815 6.985585 6.984241 5.818666 5.816160 6.923109 6.920926 0.000000 5.677956 4.193314 2.429289 5.279286 3.690925 3.068176 3.751474 3.749971 4.831712 4.830735 1.399671 3.938936 3.936201 5.807963 5.806254 5.111423 5.108364 5.936012 5.933266 2.415926 0.000000 3.613026 3.005156 4.200168 7.674956 1.395238 5.262768 5.962758 5.960588 7.161709 7.160122 2.799180 5.823692 5.819375 8.055255 8.052329 6.916920 6.911581 7.958905 7.954218 2.416020 2.416042 0.000000 4.636594 4.383278 3.705068 7.651607 2.416401 4.998907 5.782099 5.780218 7.096463 7.095120 2.423923 5.587656 5.583893 8.033987 8.031546 6.764461 6.759939 7.901669 7.897752 1.394746 2.789641 1.394937 0.000000 4.292404 2.866346 3.705188 6.600439 2.416391 4.461918 5.086691 5.084662 6.146709 6.145251 2.424324 5.105067 5.101148 7.034189 7.031527 6.166654 6.161878 7.052888 7.048636 2.789867 1.394979 1.394967 2.416086 0.000000 1.369484 1.224958 6.555273 9.500388 1.392767 7.420830 7.995716 7.992986 9.037929 9.035774 5.179019 7.831865 7.826401 9.812745 9.808619 8.735494 8.728226 9.685228 9.678654 4.924677 4.358180 2.512165 3.747707 2.963980 0.000000 1.432396 2.688471 8.928076 11.687534 3.579459 9.750055 10.272362 10.269552 11.246808 11.244513 7.555464 10.069698 10.064069 11.945611 11.941113 10.863889 10.856124 11.777062 11.769898 7.251639 6.682090 4.861432 5.994287 5.290829 2.376896 0.000000 8.332827 7.326172 1.015720 4.678374 6.094708 2.041295 2.937352 2.940254 4.186584 4.188589 2.048682 3.198853 3.204330 5.264518 5.267809 4.542939 4.548864 5.420290 5.425079 2.553502 3.311626 4.720185 3.942501 4.471268 7.180432 9.555251 0.000000 8.399982 7.175427 2.542225 4.585109 6.368030 2.731796 2.185862 4.123699 3.436184 4.853516 3.019488 1.086963 5.083725 3.858613 6.227253 2.125908 6.416991 3.372068 6.901849 3.747270 3.574225 5.117515 4.749943 4.614701 7.216439 9.469589 2.783468 0.000000 8.393541 7.170433 2.542112 4.585177 6.362295 2.731882 4.123884 2.185863 4.853600 3.436236 3.017931 5.083891 1.086883 6.227309 3.858631 6.416983 2.125872 6.902033 3.371988 3.744630 3.571276 5.112611 4.745560 4.610377 7.210454 9.463531 2.790131 5.033404 0.000000 12.030708 10.152020 5.808561 2.617019 10.247923 4.547745 3.391262 4.797069 2.151480 3.960973 6.760779 3.860453 6.174220 1.088581 4.865617 3.388479 6.781723 2.142734 6.223363 8.010891 6.724407 9.021262 9.053414 7.937790 10.693471 12.777009 6.237840 4.946716 6.951261 0.000000 12.026478 10.148700 5.808460 2.617001 10.244561 4.547722 4.797004 3.391372 3.960953 2.151462 6.760086 6.174170 3.860547 4.865560 1.088571 6.781547 3.388602 6.223411 2.142721 8.009695 6.722904 9.018629 9.051227 7.935408 10.689669 12.772791 6.240582 6.951162 4.946725 4.738204 0.000000 10.004719 8.668307 4.879030 5.254038 8.219499 4.599492 3.412348 5.827967 3.907186 6.059250 5.373665 2.153332 7.046960 3.398599 7.427072 1.085638 8.252174 2.151095 8.416030 6.109153 5.608586 7.126357 6.946409 6.510483 8.860877 10.910941 5.107531 2.442029 7.225839 4.284148 7.867025 0.000000 9.994688 8.660589 4.878954 5.254203 8.211261 4.599629 5.828175 3.412533 6.059412 3.907348 5.372041 7.047152 2.153531 7.427199 3.398720 8.252199 1.085644 8.416279 2.151222 6.106178 5.605072 7.119825 6.940879 6.504771 8.851822 10.901163 5.114237 7.225878 2.442050 7.867207 4.284280 9.188508 0.000000 11.718018 10.050973 6.122258 4.527050 9.995089 5.270927 3.872725 6.082016 3.413076 5.725522 6.872245 3.388964 7.472973 2.155381 6.900312 2.149869 8.399794 1.086013 8.149047 7.903385 6.908794 8.858471 8.834392 7.957007 10.476655 12.488794 6.458340 4.266293 7.985578 2.459654 6.996065 2.480621 9.451934 0.000000 11.709529 10.044344 6.122073 4.527026 9.988352 5.270888 6.081989 3.872793 5.725494 3.413046 6.870888 7.472948 3.389047 6.900247 2.155316 8.399616 2.149864 8.149097 1.086073 7.901036 6.905873 8.853220 8.830037 7.952310 10.469048 12.480327 6.463453 7.985454 4.266236 6.996060 2.459648 9.451743 2.480674 9.053008 0.000000 6.780858 6.377614 2.673071 6.855402 4.560040 4.089301 4.933304 4.932459 6.292891 6.292342 2.164533 4.786918 4.785305 7.276952 7.276007 6.049072 6.047331 7.185006 7.183470 1.087301 3.406843 3.395655 2.146051 3.877084 5.866160 8.139241 2.358009 3.939549 3.937727 8.311608 8.310756 6.300201 6.298142 8.157910 8.156266 0.000000 6.353555 4.574501 2.684817 4.508688 4.552738 2.778373 3.303702 3.302428 4.149890 4.149064 2.172101 3.710961 3.708803 5.112555 5.111119 4.781563 4.779128 5.389031 5.386728 3.411269 1.087134 3.390580 3.876492 2.138411 4.991772 7.204855 3.686226 3.650211 3.648075 5.943507 5.942242 5.412151 5.409428 6.350668 6.348253 4.321185 0.000000 4.654314 4.917464 4.573782 8.638080 2.662958 5.932255 6.716056 6.714111 8.062668 8.061235 3.402893 6.440171 6.436240 8.981510 8.978875 7.585294 7.580439 8.783829 8.779608 2.146513 3.876670 2.163170 1.087101 3.406405 4.054723 6.076594 4.630818 5.524115 5.519569 10.019597 10.017216 7.676592 7.670569 9.694123 9.689365 2.455300 4.963578 0.000000 4.086558 2.191087 4.533061 6.856237 2.718100 5.057977 5.567083 5.564858 6.462827 6.461149 3.373174 5.632300 5.628010 7.273744 7.270617 6.565938 6.560484 7.328578 7.323620 3.869017 2.104654 2.193032 3.421895 1.081215 2.719751 4.832034 5.385968 5.276440 5.271841 8.096844 8.094015 6.920543 6.913996 8.174415 8.168861 4.956304 2.384142 4.338449 0.000000 2.314977 3.193749 6.107634 9.727047 1.017178 7.266425 7.957443 7.954779 9.188735 9.186670 4.727091 7.689051 7.683656 10.035049 10.031145 8.706957 8.699928 9.829915 9.823681 3.941626 4.467763 2.053818 2.552816 3.307685 2.048763 3.746476 6.468017 6.873786 6.867717 11.016634 11.013061 8.761716 8.752909 10.674621 10.667446 4.630239 5.410609 2.358294 3.722153 0.000000 2.081457 2.690492 9.031731 11.583901 3.942564 9.771184 10.364028 10.148091 11.263439 11.073066 7.691970 10.305226 9.862381 12.022181 11.656936 11.146029 10.533707 11.975958 11.414407 7.501243 6.734187 5.113588 6.311091 5.376635 2.677962 1.094082 9.707733 9.782714 9.302088 12.805083 12.463375 11.291793 10.524058 12.719093 12.052892 8.427304 7.165750 6.486684 4.809877 4.238623 0.000000 2.081426 2.690514 9.031700 11.584901 3.942117 9.771555 10.151321 10.361941 11.076125 11.262147 7.691668 9.868159 10.300400 11.662274 12.018949 10.541810 11.139420 11.422227 11.970116 7.500688 6.734160 5.113148 6.310481 5.376558 2.677988 1.094118 9.706975 9.307962 9.777258 12.468628 12.802276 10.534031 11.283269 12.062111 12.712140 8.426683 7.165982 6.485889 4.810173 4.238041 1.800900 0.000000 2.054030 3.759716 9.814160 12.719775 4.306284 10.704336 11.245678 11.242702 12.260147 12.257696 8.424304 10.998769 10.992788 12.959481 12.954664 11.793039 11.784739 12.751279 12.743615 7.992923 7.640045 5.663655 6.672418 6.245131 3.283652 1.093218 10.383781 10.345465 10.339024 13.810597 13.806066 11.791460 11.780967 13.455068 13.445965 8.810607 8.221549 6.597961 5.866545 4.241394 1.777734 1.777772 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3380389 0.0964262 0.0853781</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="85">-10.04469 -9.95673 -9.94582 -9.94315 -9.93952 -9.93821 -9.93820 -9.91853 -9.91851 -9.91018 -9.91016 -9.90925 -9.90924 -9.90800 -9.90796 -9.90478 -9.90268 -9.90266 -9.90074 -9.89046 -9.88787 -1.03109 -0.94310 -0.89095 -0.87316 -0.86532 -0.79854 -0.78332 -0.76948 -0.73373 -0.69994 -0.69258 -0.68896 -0.68096 -0.66206 -0.64880 -0.61301 -0.58163 -0.57877 -0.57570 -0.54684 -0.54018 -0.52710 -0.50579 -0.50231 -0.50033 -0.48419 -0.47394 -0.46515 -0.43757 -0.43245 -0.42761 -0.42231 -0.41968 -0.40588 -0.39879 -0.39074 -0.38749 -0.38747 -0.38604 -0.38300 -0.38056 -0.37960 -0.36734 -0.34433 -0.34130 -0.34068 -0.34032 -0.32098 -0.31716 -0.31072 -0.30932 -0.30461 -0.29783 -0.29679 -0.28263 -0.25322 -0.24076 -0.23778 -0.23113 -0.22719 -0.22461 -0.20013 -0.19042 -0.15916</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="204">-0.11164 -0.04551 -0.03761 -0.03146 -0.02240 -0.00934 0.01441 0.02442 0.05558 0.06457 0.07182 0.09440 0.10135 0.10256 0.10419 0.10936 0.12176 0.12922 0.13381 0.13623 0.14261 0.14301 0.15052 0.15486 0.15949 0.16166 0.16304 0.16751 0.17667 0.18427 0.18436 0.19268 0.19536 0.21002 0.21682 0.22115 0.22778 0.23249 0.23569 0.23787 0.24440 0.24688 0.24756 0.25226 0.26074 0.26835 0.27249 0.27385 0.27883 0.27907 0.28196 0.29070 0.30355 0.30711 0.30823 0.30944 0.31159 0.31891 0.32027 0.32749 0.33720 0.34044 0.34278 0.34339 0.35199 0.35437 0.36714 0.36771 0.37101 0.37317 0.38127 0.38205 0.38800 0.38853 0.39185 0.39401 0.40151 0.40356 0.41025 0.41395 0.41443 0.42085 0.42835 0.43611 0.43935 0.44141 0.44630 0.45527 0.45994 0.46301 0.47640 0.48176 0.50371 0.51304 0.51508 0.52900 0.53224 0.53594 0.54668 0.55415 0.56189 0.56309 0.57813 0.58357 0.59381 0.60261 0.61104 0.61613 0.62644 0.63858 0.65174 0.66059 0.66694 0.66921 0.67596 0.68113 0.69710 0.71204 0.71472 0.72525 0.73015 0.73041 0.75225 0.76435 0.77605 0.79357 0.80633 0.81631 0.81687 0.81776 0.82848 0.84491 0.87044 0.87245 0.88723 0.90463 0.92785 0.93408 0.94155 0.95702 0.96271 0.96663 0.98344 0.98429 0.98915 1.00274 1.01653 1.02807 1.03260 1.03564 1.05841 1.05990 1.07191 1.08455 1.12088 1.13194 1.13256 1.14069 1.16531 1.18894 1.19941 1.20286 1.22248 1.24882 1.24922 1.29726 1.31357 1.34342 1.34396 1.39677 1.45156 1.47842 1.49794 1.51320 1.52938 1.63716 1.68571 1.72528 22.26162 22.32528 22.39497 22.44811 22.50623 22.51378 22.57195 22.58515 22.58713 22.58743 22.59081 22.63424 22.65278 22.69477 22.70096 22.70178 22.73750 22.77812 22.80847 22.81053 22.85162 31.50516 31.58688 31.59140 41.51670 41.54576</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="294">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                  </module>
                  <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
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                     <scalar dataType="xsd:double" dictRef="x:dipole">3.8643</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-134.5738 -134.2694 -143.7631</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0387 2.5007 0.0182</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">2.9616 3.2661 -6.2277 -0.0387 2.5007 0.0182</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-236.7446 0.1301 -42.1108 67.8224 -0.1575 31.3507 -10.5779 -0.0725 12.1062 -0.0411</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10540.3318 -2643.7690 -1178.3563 -0.8431 -326.8838 -0.1321 -0.0544 67.3925 0.1878 -2392.8202 -2129.9547 -741.6117 -0.1058 73.4881 -0.0739</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="-6.950764"
                                 y3="0.762301"
                                 z3="0.373532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.106133"
                                 y3="0.832566"
                                 z3="1.840652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.622268"
                                 y3="-0.732009"
                                 z3="-1.346053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.194368"
                                 y3="0.078907"
                                 z3="0.922794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.910247"
                                 y3="0.280944"
                                 z3="-0.461165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.75927"
                                 y3="-0.442234"
                                 z3="-0.563249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.739468"
                                 y3="-1.475572"
                                 z3="-0.372355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.015737"
                                 y3="0.862556"
                                 z3="-0.022225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.959448"
                                 y3="-1.146556"
                                 z3="0.356001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.243519"
                                 y3="1.051796"
                                 z3="0.747396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.742701"
                                 y3="-0.435257"
                                 z3="-1.08035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.566846"
                                 y3="-2.82404"
                                 z3="-0.8437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.171264"
                                 y3="2.004659"
                                 z3="-0.251863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.970096"
                                 y3="-2.159228"
                                 z3="0.514447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.510623"
                                 y3="2.343613"
                                 z3="1.325225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.563916"
                                 y3="-3.781728"
                                 z3="-0.6655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.477017"
                                 y3="3.24555"
                                 z3="0.301458">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.785735"
                                 y3="-3.441855"
                                 z3="0.007588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.64791"
                                 y3="3.414165"
                                 z3="1.116056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.682264"
                                 y3="-0.544223"
                                 z3="-2.140831">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.216246"
                                 y3="-0.086798"
                                 z3="0.212649">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.515874"
                                 y3="0.050074"
                                 z3="-0.621218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.050208"
                                 y3="-0.312983"
                                 z3="-1.912294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.582049"
                                 y3="0.162012"
                                 z3="0.442939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.581217"
                                 y3="0.639519"
                                 z3="0.694081">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-7.816369"
                                 y3="1.141449"
                                 z3="1.508558">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a27"
                                 x3="0.77517"
                                 y3="-1.397384"
                                 z3="-2.106494">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.62402"
                                 y3="-3.123449"
                                 z3="-1.316546">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.279881"
                                 y3="1.898635"
                                 z3="-0.874996">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.87772"
                                 y3="-1.871419"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.427298"
                                 y3="2.440223"
                                 z3="1.914933">
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                           <atom elementType="H"
                                 id="a32"
                                 x3="3.409663"
                                 y3="-4.805542"
                                 z3="-1.023364">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.822766"
                                 y3="4.102996"
                                 z3="0.110013">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.562578"
                                 y3="-4.203564"
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.865642"
                                 y3="4.393575"
                                 z3="1.556141">
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                           </atom>
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                                 id="a36"
                                 x3="-1.338657"
                                 y3="-0.802813"
                                 z3="-3.149594">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.514324"
                                 y3="-0.016751"
                                 z3="1.048791">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.758132"
                                 y3="-0.40565"
                                 z3="-2.745426">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.933208"
                                 y3="0.430489"
                                 z3="1.44151">
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.503314"
                                 y3="0.175326"
                                 z3="-1.287021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.510558"
                                 y3="2.119454"
                                 z3="1.917135">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.759599"
                                 y3="0.382579"
                                 z3="2.307212">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-8.828956"
                                 y3="1.191267"
                                 z3="1.083868">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a40" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 17 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">326.2435999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H17N3O2/c1-26-21(25)23-15-12-10-14(11-13-15)22-20-16-6-2-4-8-18(16)24-19-9-5-3-7-17(19)20/h2-13,22-23H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,16,17,18,19,12,13,14,15,20,21,23,24,11,22,7,8,9,10,6,25,3,5,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,25.1/rA:43OO1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s4s7;s4s8;s3;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s11;s11;s5;s20s22;s21s22;s1s2s5;s1;s3;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;s5;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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2.157643 7.521926 3.434639 8.383567 1.095403 8.522933 2.194939 5.739174 4.660738 5.982029 6.212127 5.218712 7.303958 9.239120 5.930375 7.409359 2.474707 7.882694 4.360643 9.345514 0.000000 13.464768 11.920144 6.217303 4.564056 11.408221 5.394601 3.958576 6.186331 3.458862 5.776733 7.445549 3.440540 7.614205 2.161843 6.963498 2.194311 8.497558 1.095526 8.214962 8.429857 7.931337 10.054109 9.670172 9.245941 12.163514 14.472364 5.985207 4.334603 8.134239 2.525966 6.970894 2.518244 9.563757 0.000000 10.533116 8.735613 6.302941 4.558837 9.024839 5.394527 6.179150 3.960009 5.773197 3.458952 6.579426 7.611996 3.441906 6.960825 2.161404 8.500520 2.195557 8.214544 1.095594 7.663739 6.208102 8.020638 8.317392 6.987323 9.283615 11.166197 7.163809 8.142457 4.338353 6.969587 2.526477 9.569407 2.519735 9.121462 0.000000 6.808652 6.463040 2.665145 6.926481 4.599830 4.051708 4.979634 4.879123 6.362174 6.294635 2.184497 4.965426 4.751678 7.420608 7.310233 6.251390 6.018888 7.378381 7.202179 1.096602 3.439817 3.443890 2.168006 3.922143 5.903683 8.212143 2.431016 4.186033 3.884750 8.419396 8.331443 6.564239 6.274053 8.365841 8.174503 0.000000 6.518485 4.736358 2.745672 4.711349 4.657545 2.819387 3.838616 2.884695 4.665946 3.918420 2.181868 4.577773 2.935816 5.912242 4.674178 5.809121 3.894427 6.395785 4.666416 3.437441 1.093953 3.435505 3.909794 2.162059 5.121514 7.407609 3.677603 4.451843 2.828502 6.655678 5.586283 6.528707 4.431866 7.435814 5.579656 4.350155 0.000000 4.613557 4.937853 4.610060 8.771140 2.648892 5.933376 6.999643 6.508589 8.350379 7.959087 3.444732 7.033528 6.027138 9.480706 8.772881 8.326847 7.072591 9.476037 8.398773 2.166556 3.913190 2.186009 1.097202 3.445444 4.030660 6.079407 4.684293 6.196425 5.011366 10.460973 9.839675 8.584977 7.033210 10.469117 9.241776 2.484945 5.006956 0.000000 4.170303 2.245569 4.665117 7.155070 2.747949 5.176877 6.253193 5.178925 7.153608 6.246581 3.450742 6.787101 4.710862 8.368292 6.722837 8.024642 5.354846 8.754043 6.336965 3.917664 2.173855 2.176938 3.437215 1.092033 2.759401 4.935100 5.448075 6.403568 4.224405 9.114910 7.644620 8.586247 5.419182 9.765101 7.024661 5.014166 2.491034 4.348570 0.000000 2.279713 3.220568 6.192696 9.946739 1.022214 7.324640 8.456094 7.655594 9.694883 9.022978 4.804056 8.620917 6.997714 10.880614 9.632049 9.912579 7.789388 10.982920 9.094356 3.980850 4.549359 2.099738 2.578205 3.395104 2.036249 3.754848 6.524133 7.853768 6.048545 11.798151 10.677047 10.213702 7.576119 11.985560 9.793703 4.665865 5.512071 2.347368 3.757051 0.000000 2.130245 2.728222 9.215319 11.922997 3.974676 9.931982 11.100856 9.802613 12.027677 10.870067 7.830412 11.559171 8.949401 13.268059 11.039341 12.811633 9.200816 13.629870 10.271927 7.584938 6.884126 5.165566 6.362076 5.504093 2.721843 1.103154 9.859566 11.017498 8.278629 13.997088 11.942166 13.260971 8.754680 14.630786 10.628616 8.503162 7.366457 6.495870 4.902138 4.251504 0.000000 2.130145 2.731492 9.211098 12.037697 3.974046 9.976408 10.993780 10.060509 11.978378 11.133259 7.834621 11.262598 9.430818 13.104195 11.481631 12.425797 9.875967 13.315403 10.905301 7.588020 6.886434 5.166765 6.361320 5.507375 2.722785 1.103156 9.771967 10.652518 8.778274 13.879053 12.365607 12.757811 9.608650 14.255780 11.381913 8.509428 7.364583 6.493242 4.903649 4.248798 1.797475 0.000000 2.053337 3.815861 9.946312 13.071735 4.309535 10.839365 11.960812 10.905909 13.020694 12.077968 8.527422 12.235298 10.121768 14.211400 12.395619 13.467525 10.537804 14.421650 11.690199 8.030306 7.768257 5.695479 6.680844 6.363490 3.317253 1.099171 10.445992 11.560426 9.343898 15.022226 13.340871 13.790791 10.128292 15.398666 12.134308 8.831938 8.402002 6.551861 5.955378 4.208699 1.814949 1.814958 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3806028 0.0903957 0.0792285</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= 283 283 284 284 284 MxSgAt= 43 MxSgA2= 43.</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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= 18145 NPrTT= 94125 LenC2= 14471 LenP2D= 45062.</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= 294 RedAO= T EigKep= 4.68D-04 NBF= 294</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294</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= 280 280 280 280 280 MxSgAt= 43 MxSgA2= 43.</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">-1123.26603000226</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.39652897065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.130498968389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.49169509427</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.095166123620</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1122.85513743632</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.636557657953</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.61991661492</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.764779178601</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.66541751564</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.045500900716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.67141113601</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.005993620375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.67323070677</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001819570755</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.67332006668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000089359915</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.67333170795</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000011641265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.67304389079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000287817160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.67305388558</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009994788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.67305175474</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002130838</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.67305419990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002445161</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.67305427715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000077252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.67305427855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001403</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.67305427895</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.67305427913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000173</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.67305427921</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000087</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">-1123.67305428</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">1.120015148857e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.801650881921e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.466276696397e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      281472 IEndB=      281472 NGot=   402653184 MDV=   402475083</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402475083 LenY=   402388206</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-7.11028420e-01 -1.92398373e-03 -1.34379993e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="43">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="43">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 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017572829 0.000034531 -0.029709046</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020279567 0.000035954 0.044936853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004565995 -0.000110661 -0.026236410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026891233 0.000060905 0.021105632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028026467 0.000036122 -0.001709281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025165087 -0.000052394 -0.001089798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022963910 0.003113635 -0.017164763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.022865345 -0.003113571 -0.017040688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010085551 0.012868311 0.006720101</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010044503 -0.012834110 0.006727927</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022790687 0.000125393 0.010104790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008510281 -0.027343653 -0.007113456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008515693 0.027477370 -0.007068067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019860409 -0.036915327 0.015094024</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.019753054 0.036878830 0.015048448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023994030 0.002290028 -0.018489220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.023996767 -0.002549998 -0.018485979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026173253 0.007250136 0.020081230</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026175066 -0.007024855 0.020057498</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002746237 -0.000011463 -0.011502215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002976550 -0.000012617 0.008306042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005341568 0.000036458 0.015197797</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000151239 -0.000054142 -0.009698266</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020951162 0.000020364 0.012476198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011117529 -0.000114592 -0.037840777</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011361707 -0.000014343 0.013031215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000669032 -0.000031018 -0.007695129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004478612 0.006037721 -0.002342192</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004496545 -0.006075601 -0.002383715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003159461 0.004413980 0.002367630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003174587 -0.004395042 0.002375149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003154329 -0.005330416 -0.002305424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003160381 0.005310813 -0.002311052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003494648 -0.004728685 0.002697532</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003469543 0.004708925 0.002687053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002893666 -0.000000788 -0.005953323</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005237319 0.000000212 0.002225724</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004934726 -0.000000132 -0.004671520</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010381483 -0.000006469 0.003305302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006071485 0.000003247 -0.001141090</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002120588 0.003037209 0.006901888</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002111003 -0.003021470 0.006892063</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003116999 0.000001204 -0.006388686</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.044936853</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.013512603</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">-1123.70874374434</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.70877716908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000033424740</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.70877596957</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001199506</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.70877736950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001399931</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.70877742823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000058732</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.70877747365</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045412</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.70877747476</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001114</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.70877747491</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.70877747486</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000044</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">-1123.70877747</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.118177944579e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.737264658004e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.435040928602e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      281472 IEndB=      281472 NGot=   402653184 MDV=   402475083</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402475083 LenY=   402388206</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="294">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294</array>
                     <array dataType="xsd:string" dictRef="x:label" size="294">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="294">-18.807318 -18.755871 -14.052288 -14.039713 -13.985257 -10.053743 -9.966615 -9.961179 -9.958659 -9.953002 -9.940709 -9.939800 -9.925008 -9.923202 -9.921062 -9.918819 -9.916145 -9.913707 -9.911907 -9.911372 -9.908990 -9.908815 -9.908590 -9.907358 -9.904854 -9.901946 -1.014755 -0.933690 -0.886023 -0.878336 -0.857562 -0.782671 -0.777553 -0.760093 -0.726116 -0.693248 -0.687116 -0.686509 -0.678141 -0.657216 -0.646633 -0.602521 -0.589494 -0.576809 -0.571034 -0.538975 -0.536468 -0.533301 -0.506755 -0.500942 -0.497334 -0.479160 -0.471677 -0.468929 -0.431044 -0.426793 -0.418787 -0.416778 -0.410771 -0.406389 -0.402406 -0.397705 -0.389056 -0.386051 -0.383923 -0.380684 -0.376656 -0.374590 -0.370867 -0.356547 -0.348921 -0.339614 -0.326818 -0.320209 -0.318311 -0.316015 -0.313339 -0.308028 -0.302685 -0.287465 -0.278564 -0.256488 -0.240559 -0.238266 -0.234841 -0.231338 -0.226141 -0.199908 -0.194368 -0.170951 -0.100582 -0.051297 -0.047508 -0.043194 -0.033485 -0.006121 0.003212 0.015230 0.036904 0.049752 0.058375 0.085032 0.091666 0.095300 0.099744 0.102919 0.108597 0.126848 0.132409 0.134782 0.136045 0.138828 0.139349 0.143800 0.146057 0.157030 0.160281 0.164113 0.168797 0.171667 0.172420 0.178819 0.181777 0.200455 0.205139 0.214607 0.220545 0.221377 0.222276 0.229089 0.233522 0.235636 0.244233 0.249257 0.253851 0.257985 0.263628 0.266849 0.272297 0.274980 0.282419 0.287249 0.290571 0.292058 0.299759 0.303767 0.310328 0.315410 0.316876 0.317506 0.323537 0.331829 0.337908 0.344866 0.345266 0.351624 0.355767 0.356879 0.360013 0.368752 0.371477 0.374595 0.378641 0.380210 0.381782 0.382682 0.389911 0.391583 0.395552 0.402413 0.408825 0.412395 0.413638 0.419681 0.427967 0.433438 0.435349 0.444825 0.449668 0.453582 0.457867 0.466348 0.476884 0.484373 0.501785 0.510120 0.513551 0.520040 0.526963 0.539051 0.545647 0.558766 0.560772 0.566992 0.580152 0.594541 0.599290 0.608155 0.616510 0.624845 0.627296 0.630479 0.633200 0.649806 0.653629 0.661823 0.664373 0.685682 0.701630 0.707706 0.711714 0.718030 0.733034 0.740298 0.757599 0.786301 0.800482 0.803724 0.806165 0.812884 0.831314 0.835500 0.861105 0.878403 0.895059 0.905098 0.923638 0.932177 0.939211 0.941556 0.957737 0.960000 0.970874 0.972795 0.980734 0.992584 1.011555 1.016806 1.033422 1.038433 1.042160 1.048290 1.076208 1.079255 1.111820 1.134706 1.143140 1.148747 1.160734 1.168125 1.181192 1.205619 1.219935 1.232520 1.248029 1.252287 1.299875 1.326459 1.345457 1.392719 1.434895 1.464975 1.472555 1.505667 1.523698 1.566709 1.665610 1.707206 22.260864 22.317658 22.376902 22.449585 22.502612 22.509677 22.546637 22.565015 22.568187 22.577195 22.603007 22.622664 22.636218 22.679811 22.689368 22.691141 22.719878 22.757474 22.772060 22.776831 22.796587 31.486787 31.552001 31.588432 41.502484 41.531930</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.118177944579D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT15884.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-30T22:20:43.000+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="43">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">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 H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">-0.280258 -0.257077 -0.525898 0.022183 -0.458750 0.148907 0.242178 0.241951 -0.080586 -0.080724 0.526092 -0.378059 -0.377753 -0.322391 -0.322347 -0.264524 -0.264603 -0.234880 -0.234743 -0.460816 -0.410936 0.487996 -0.446518 -0.359838 0.241546 -0.509838 0.289395 0.267486 0.267630 0.266386 0.266396 0.238441 0.238452 0.239525 0.239472 0.231241 0.251663 0.227593 0.303144 0.318411 0.240136 0.240114 0.234203</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="294">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294</array>
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                               delimiter="|"
                               dictRef="cc:occupation"
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                                dataType="xsd:double"
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                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="294">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294</array>
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                        <matrix cols="1"
                                dataType="xsd:double"
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                     </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="43">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="43">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 H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="43">-0.314837 -0.271386 -0.509584 -0.041663 -0.455417 0.242330 0.228472 0.231671 -0.092680 -0.108581 0.443720 -0.380066 -0.328779 -0.309606 -0.312050 -0.266569 -0.268192 -0.235205 -0.238123 -0.445385 -0.331148 0.485889 -0.440243 -0.360549 0.259090 -0.493617 0.302123 0.216076 0.265882 0.265667 0.264753 0.227878 0.230165 0.231881 0.231368 0.234971 0.269061 0.224905 0.300806 0.329530 0.242394 0.242423 0.232622</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">-1.48221916e+00 -4.19902068e-01 -1.36561074e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-3.7674 -1.0673 -3.4710</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.2327</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-133.7748 -136.7156 -146.9459</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-7.6116 4.5052 7.2730</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.3706 2.4298 -7.8005 -7.6116 4.5052 7.2730</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-249.5672 6.4836 -34.7032 53.4529 1.9000 20.6584 -17.2665 -6.2774 1.4512 5.2439</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11137.0232 -2729.0997 -1099.5162 351.1925 -214.8451 762.8344 -249.8668 153.4106 -346.7670 -2497.4799 -2340.2751 -705.3580 -34.7784 39.1418 342.2878</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">-1123.7087775</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">6.094E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.839E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.9929323,1.8065197,-5.799452,-5.6590593,3.3494748,5.4073139</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C21H17N3O2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.4822192 -0.4199021 -1.3656107</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">
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                     </property>
                     <property dictRef="cc:force">
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                     <property dictRef="cc:force">
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                        id="a2"
                        x3="-5.10613291"
                        y3="0.83256569"
                        z3="1.84065163"/>
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                        y3="-0.73200864"
                        z3="-1.34605265"/>
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                        y3="0.07890733"
                        z3="0.92279441"/>
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                        y3="0.28094404"
                        z3="-0.4611653"/>
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                        x3="1.75926973"
                        y3="-0.44223368"
                        z3="-0.56324943"/>
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                        x3="2.73946761"
                        y3="-1.47557163"
                        z3="-0.37235463"/>
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                        id="a8"
                        x3="2.01573681"
                        y3="0.86255565"
                        z3="-0.02222513"/>
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                        x3="3.95944781"
                        y3="-1.14655614"
                        z3="0.35600052"/>
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                        id="a38"
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                        x3="-7.51055847"
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                        x3="-7.7595987"
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                        id="a43"
                        x3="-8.82895584"
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                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a40" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">326.2435999999998</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H17N3O2/c1-26-21(25)23-15-12-10-14(11-13-15)22-20-16-6-2-4-8-18(16)24-19-9-5-3-7-17(19)20/h2-13,22-23H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,16,17,18,19,12,13,14,15,20,21,23,24,11,22,7,8,9,10,6,25,3,5,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,25.1/rA:43OO1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s4s7;s4s8;s3;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s11;s11;s5;s20s22;s21s22;s1s2s5;s1;s3;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;s5;s26;s26;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-KIMIK2070</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000149254</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">30-Jul-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">123</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C21H17N3O2)]</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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                        x3="-5.10613"
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                        z3="1.84065"/>
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                        x3="4.19437"
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                        x3="-4.91025"
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                        x3="1.75927"
                        y3="-0.44223"
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                        x3="2.73947"
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                        x3="2.01574"
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                        z3="-0.02223"/>
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                        x3="3.95945"
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                        id="a10"
                        x3="3.24352"
                        y3="1.0518"
                        z3="0.7474"/>
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                        id="a11"
                        x3="-0.7427"
                        y3="-0.43526"
                        z3="-1.08035"/>
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                        id="a12"
                        x3="2.56685"
                        y3="-2.82404"
                        z3="-0.8437"/>
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                        id="a13"
                        x3="1.17126"
                        y3="2.00466"
                        z3="-0.25186"/>
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                        id="a14"
                        x3="4.9701"
                        y3="-2.15923"
                        z3="0.51445"/>
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                        id="a15"
                        x3="3.51062"
                        y3="2.34361"
                        z3="1.32523"/>
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                        id="a16"
                        x3="3.56392"
                        y3="-3.78173"
                        z3="-0.6655"/>
                  <atom elementType="C"
                        id="a17"
                        x3="1.47702"
                        y3="3.24555"
                        z3="0.30146"/>
                  <atom elementType="C"
                        id="a18"
                        x3="4.78574"
                        y3="-3.44186"
                        z3="0.00759"/>
                  <atom elementType="C"
                        id="a19"
                        x3="2.64791"
                        y3="3.41417"
                        z3="1.11606"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.68226"
                        y3="-0.54422"
                        z3="-2.14083"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-1.21625"
                        y3="-0.0868"
                        z3="0.21265"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-3.51587"
                        y3="0.05007"
                        z3="-0.62122"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-3.05021"
                        y3="-0.31298"
                        z3="-1.91229"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-2.58205"
                        y3="0.16201"
                        z3="0.44294"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.58122"
                        y3="0.63952"
                        z3="0.69408"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-7.81637"
                        y3="1.14145"
                        z3="1.50856"/>
                  <atom elementType="H"
                        id="a27"
                        x3="0.77517"
                        y3="-1.39738"
                        z3="-2.10649"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.62402"
                        y3="-3.12345"
                        z3="-1.31655"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.27988"
                        y3="1.89864"
                        z3="-0.8750"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.87772"
                        y3="-1.87142"
                        z3="1.05376"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.4273"
                        y3="2.44022"
                        z3="1.91493"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.40966"
                        y3="-4.80554"
                        z3="-1.02336"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.82277"
                        y3="4.1030"
                        z3="0.11001"/>
                  <atom elementType="H"
                        id="a34"
                        x3="5.56258"
                        y3="-4.20356"
                        z3="0.1360"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.86564"
                        y3="4.39358"
                        z3="1.55614"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.33866"
                        y3="-0.80281"
                        z3="-3.14959"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.51432"
                        y3="-0.01675"
                        z3="1.04879"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.75813"
                        y3="-0.40565"
                        z3="-2.74543"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.93321"
                        y3="0.43049"
                        z3="1.44151"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.50331"
                        y3="0.17533"
                        z3="-1.28702"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-7.51056"
                        y3="2.11945"
                        z3="1.91714"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-7.7596"
                        y3="0.38258"
                        z3="2.30721"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-8.82896"
                        y3="1.19127"
                        z3="1.08387"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a40" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
               </bondArray>
               <formula concise="C 21 H 17 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/C21H17N3O2/c1-26-21(25)23-15-12-10-14(11-13-15)22-20-16-6-2-4-8-18(16)24-19-9-5-3-7-17(19)20/h2-13,22-23H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,16,17,18,19,12,13,14,15,20,21,23,24,11,22,7,8,9,10,6,25,3,5,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,25.1/rA:43OO1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s4s7;s4s8;s3;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s11;s11;s5;s20s22;s21s22;s1s2s5;s1;s3;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;s5;s26;s26;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-8532.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=000149254-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000149254</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">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 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="43">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 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="43">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000145 0.000050 0.065880 0.017163</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">-4.161368e-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">2060.3370241325</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">294</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">692</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">294</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">90</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">90</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">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">43</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">43</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="-6.950764"
                                 y3="0.762301"
                                 z3="0.373532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.106133"
                                 y3="0.832566"
                                 z3="1.840652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="0.622268"
                                 y3="-0.732009"
                                 z3="-1.346053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="4.194368"
                                 y3="0.078907"
                                 z3="0.922794">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.910247"
                                 y3="0.280944"
                                 z3="-0.461165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="1.75927"
                                 y3="-0.442234"
                                 z3="-0.563249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.739468"
                                 y3="-1.475572"
                                 z3="-0.372355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.015737"
                                 y3="0.862556"
                                 z3="-0.022225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.959448"
                                 y3="-1.146556"
                                 z3="0.356001">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="3.243519"
                                 y3="1.051796"
                                 z3="0.747396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.742701"
                                 y3="-0.435257"
                                 z3="-1.08035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="2.566846"
                                 y3="-2.82404"
                                 z3="-0.8437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.171264"
                                 y3="2.004659"
                                 z3="-0.251863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="4.970096"
                                 y3="-2.159228"
                                 z3="0.514447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="3.510623"
                                 y3="2.343613"
                                 z3="1.325225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="3.563916"
                                 y3="-3.781728"
                                 z3="-0.6655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="1.477017"
                                 y3="3.24555"
                                 z3="0.301458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.785735"
                                 y3="-3.441855"
                                 z3="0.007588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="2.64791"
                                 y3="3.414165"
                                 z3="1.116056">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.682264"
                                 y3="-0.544223"
                                 z3="-2.140831">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-1.216246"
                                 y3="-0.086798"
                                 z3="0.212649">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.515874"
                                 y3="0.050074"
                                 z3="-0.621218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.050208"
                                 y3="-0.312983"
                                 z3="-1.912294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-2.582049"
                                 y3="0.162012"
                                 z3="0.442939">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.581217"
                                 y3="0.639519"
                                 z3="0.694081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-7.816369"
                                 y3="1.141449"
                                 z3="1.508558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.77517"
                                 y3="-1.397384"
                                 z3="-2.106494">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.62402"
                                 y3="-3.123449"
                                 z3="-1.316546">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.279881"
                                 y3="1.898635"
                                 z3="-0.874996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.87772"
                                 y3="-1.871419"
                                 z3="1.053763">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.427298"
                                 y3="2.440223"
                                 z3="1.914933">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.409663"
                                 y3="-4.805542"
                                 z3="-1.023364">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.822766"
                                 y3="4.102996"
                                 z3="0.110013">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="5.562578"
                                 y3="-4.203564"
                                 z3="0.136001">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.865642"
                                 y3="4.393575"
                                 z3="1.556141">
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                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-1.338657"
                                 y3="-0.802813"
                                 z3="-3.149594">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.514324"
                                 y3="-0.016751"
                                 z3="1.048791">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.758132"
                                 y3="-0.40565"
                                 z3="-2.745426">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.933208"
                                 y3="0.430489"
                                 z3="1.44151">
                              <property dictRef="g:atomicType">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.503314"
                                 y3="0.175326"
                                 z3="-1.287021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.510558"
                                 y3="2.119454"
                                 z3="1.917135">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-7.759599"
                                 y3="0.382579"
                                 z3="2.307212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-8.828956"
                                 y3="1.191267"
                                 z3="1.083868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a40" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 17 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">326.2435999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H17N3O2/c1-26-21(25)23-15-12-10-14(11-13-15)22-20-16-6-2-4-8-18(16)24-19-9-5-3-7-17(19)20/h2-13,22-23H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,16,17,18,19,12,13,14,15,20,21,23,24,11,22,7,8,9,10,6,25,3,5,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,25.1/rA:43OO1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s4s7;s4s8;s3;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s11;s11;s5;s20s22;s21s22;s1s2s5;s1;s3;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;s5;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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3.439817 3.443890 2.168006 3.922143 5.903683 8.212143 2.431016 4.186033 3.884750 8.419396 8.331444 6.564239 6.274054 8.365840 8.174504 0.000000 6.518486 4.736359 2.745672 4.711349 4.657545 2.819386 3.838617 2.884695 4.665946 3.918420 2.181867 4.577773 2.935814 5.912241 4.674177 5.809121 3.894426 6.395785 4.666415 3.437441 1.093954 3.435506 3.909794 2.162059 5.121515 7.407609 3.677603 4.451843 2.828502 6.655678 5.586282 6.528707 4.431865 7.435814 5.579655 4.350156 0.000000 4.613557 4.937853 4.610061 8.771140 2.648892 5.933377 6.999643 6.508589 8.350379 7.959087 3.444732 7.033528 6.027138 9.480705 8.772881 8.326847 7.072591 9.476038 8.398774 2.166556 3.913190 2.186008 1.097202 3.445444 4.030661 6.079406 4.684293 6.196426 5.011366 10.460973 9.839675 8.584977 7.033210 10.469117 9.241776 2.484945 5.006957 0.000000 4.170304 2.245570 4.665117 7.155069 2.747948 5.176877 6.253193 5.178924 7.153608 6.246581 3.450741 6.787101 4.710861 8.368291 6.722836 8.024642 5.354846 8.754043 6.336965 3.917664 2.173855 2.176939 3.437214 1.092033 2.759401 4.935101 5.448075 6.403567 4.224405 9.114910 7.644620 8.586247 5.419182 9.765100 7.024660 5.014166 2.491034 4.348570 0.000000 2.279712 3.220568 6.192697 9.946739 1.022214 7.324640 8.456094 7.655594 9.694883 9.022978 4.804057 8.620917 6.997714 10.880613 9.632048 9.912579 7.789388 10.982920 9.094356 3.980850 4.549359 2.099738 2.578205 3.395104 2.036249 3.754847 6.524133 7.853768 6.048546 11.798151 10.677047 10.213703 7.576119 11.985559 9.793703 4.665866 5.512072 2.347368 3.757051 0.000000 2.130245 2.728221 9.215319 11.922996 3.974676 9.931982 11.100856 9.802612 12.027676 10.870067 7.830412 11.559170 8.949400 13.268059 11.039340 12.811632 9.200816 13.629870 10.271927 7.584937 6.884126 5.165566 6.362075 5.504092 2.721842 1.103154 9.859565 11.017497 8.278629 13.997088 11.942165 13.260970 8.754680 14.630785 10.628616 8.503161 7.366457 6.495870 4.902138 4.251503 0.000000 2.130146 2.731492 9.211099 12.037697 3.974047 9.976409 10.993781 10.060509 11.978378 11.133260 7.834621 11.262598 9.430818 13.104195 11.481631 12.425798 9.875967 13.315404 10.905302 7.588020 6.886434 5.166765 6.361321 5.507376 2.722785 1.103157 9.771968 10.652519 8.778275 13.879053 12.365607 12.757811 9.608651 14.255780 11.381913 8.509429 7.364584 6.493242 4.903650 4.248798 1.797475 0.000000 2.053337 3.815862 9.946313 13.071735 4.309535 10.839366 11.960813 10.905909 13.020694 12.077968 8.527423 12.235298 10.121768 14.211400 12.395619 13.467526 10.537804 14.421651 11.690200 8.030306 7.768258 5.695479 6.680845 6.363490 3.317253 1.099171 10.445993 11.560427 9.343898 15.022226 13.340871 13.790792 10.128292 15.398666 12.134308 8.831938 8.402002 6.551862 5.955379 4.208699 1.814949 1.814958 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H17N3O2</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="6.788916"
                                 y3="-0.300898"
                                 z3="-0.273326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.025832"
                                 y3="0.58248"
                                 z3="-1.566083">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-0.974522"
                                 y3="-1.016078"
                                 z3="1.052682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-4.292831"
                                 y3="1.117721"
                                 z3="-0.679622">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.673038"
                                 y3="-0.695587"
                                 z3="0.404475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-2.023674"
                                 y3="-0.286563"
                                 z3="0.455511">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-3.156622"
                                 y3="-1.009853"
                                 z3="-0.052718">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.042653"
                                 y3="1.148224"
                                 z3="0.410959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.282598"
                                 y3="-0.249279"
                                 z3="-0.582634">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-3.198446"
                                 y3="1.795542"
                                 z3="-0.206049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.428044"
                                 y3="-0.877294"
                                 z3="0.864673">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.225521"
                                 y3="-2.44668"
                                 z3="-0.086053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-1.026441"
                                 y3="1.980966"
                                 z3="0.997579">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-5.443058"
                                 y3="-0.959735"
                                 z3="-1.05232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.228993"
                                 y3="3.232957"
                                 z3="-0.28927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.362837"
                                 y3="-3.101799"
                                 z3="-0.555521">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-1.104302"
                                 y3="3.36931"
                                 z3="0.920786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-5.490436"
                                 y3="-2.350158"
                                 z3="-1.029819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-2.206152"
                                 y3="4.003789"
                                 z3="0.25269">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.30465"
                                 y3="-1.503854"
                                 z3="1.791095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="0.990911"
                                 y3="-0.184353"
                                 z3="-0.240102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.255599"
                                 y3="-0.731893"
                                 z3="0.517357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="2.698116"
                                 y3="-1.438944"
                                 z3="1.615002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.385253"
                                 y3="-0.102268"
                                 z3="-0.411653">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.428113"
                                 y3="-0.07421"
                                 z3="-0.573851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="7.738649"
                                 y3="0.299971"
                                 z3="-1.231592">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-1.25866"
                                 y3="-1.869263"
                                 z3="1.538185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-2.360235"
                                 y3="-3.044735"
                                 z3="0.223398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.183977"
                                 y3="1.517511"
                                 z3="1.516773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-6.273636"
                                 y3="-0.355091"
                                 z3="-1.42918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.098937"
                                 y3="3.6803"
                                 z3="-0.779641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.392292"
                                 y3="-4.196564"
                                 z3="-0.581552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.321969"
                                 y3="3.98449"
                                 z3="1.378408">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-6.379452"
                                 y3="-2.878554"
                                 z3="-1.39124">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.244255"
                                 y3="5.09682"
                                 z3="0.188198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.893198"
                                 y3="-2.036537"
                                 z3="2.656829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.335416"
                                 y3="0.288544"
                                 z3="-0.977278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="3.355838"
                                 y3="-1.932657"
                                 z3="2.341295">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="2.805499"
                                 y3="0.434725"
                                 z3="-1.264629">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.215617"
                                 y3="-1.179568"
                                 z3="1.12301">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.612582"
                                 y3="1.395409"
                                 z3="-1.264316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="7.579449"
                                 y3="-0.112332"
                                 z3="-2.242342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="8.732417"
                                 y3="0.029198"
                                 z3="-0.847815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a26" order="S"/>
                           <bond atomRefs2="a1 a25" order="S"/>
                           <bond atomRefs2="a2 a25" order="S"/>
                           <bond atomRefs2="a3 a11" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a3 a27" order="S"/>
                           <bond atomRefs2="a4 a10" order="S"/>
                           <bond atomRefs2="a4 a9" order="S"/>
                           <bond atomRefs2="a5 a22" order="S"/>
                           <bond atomRefs2="a5 a25" order="S"/>
                           <bond atomRefs2="a5 a40" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a7 a12" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a11 a20" order="S"/>
                           <bond atomRefs2="a11 a21" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a12 a28" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a29" order="S"/>
                           <bond atomRefs2="a14 a18" order="S"/>
                           <bond atomRefs2="a14 a30" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a15 a31" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a16 a32" order="S"/>
                           <bond atomRefs2="a17 a19" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a18 a34" order="S"/>
                           <bond atomRefs2="a19 a35" order="S"/>
                           <bond atomRefs2="a20 a23" order="S"/>
                           <bond atomRefs2="a20 a36" order="S"/>
                           <bond atomRefs2="a21 a24" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a23" order="S"/>
                           <bond atomRefs2="a23 a38" order="S"/>
                           <bond atomRefs2="a24 a39" order="S"/>
                           <bond atomRefs2="a26 a42" order="S"/>
                           <bond atomRefs2="a26 a41" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                        </bondArray>
                        <formula concise="C 21 H 17 N 3 O 2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">326.2435999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C21H17N3O2/c1-26-21(25)23-15-12-10-14(11-13-15)22-20-16-6-2-4-8-18(16)24-19-9-5-3-7-17(19)20/h2-13,22-23H,1H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,16,17,18,19,12,13,14,15,20,21,23,24,11,22,7,8,9,10,6,25,3,5,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,25.1/rA:43OO1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s4s7;s4s8;s3;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s11;s11;s5;s20s22;s21s22;s1s2s5;s1;s3;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;s5;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3806028 0.0903957 0.0792285</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= 18145 NPrTT= 94125 LenC2= 14471 LenP2D= 45062.</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= 294 RedAO= T EigKep= 4.68D-04 NBF= 294</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294</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= 281 281 282 283 283 MxSgAt= 43 MxSgA2= 43.</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">-1123.31829721228</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.43242098747</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.114123775188</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.49979979068</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.067378803217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1122.98682894600</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.512970844689</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.66951859377</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.682689647772</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.69872404405</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029205450284</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.70714107091</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.008417026859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.70865682925</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001515758336</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.70871338950</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000056560257</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.70872721756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013828056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.70873427230</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007054737</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.70875005797</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000015785673</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.70874762649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002431479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.70875041121</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002784718</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.70875050040</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000089192</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.70875050532</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004925</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.70875050551</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.70875050556</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000049</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1123.70875050555</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000009</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">-1123.70875051</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">1.118178027491e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-6.737265109488e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.435041307359e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      281956 IEndB=      281956 NGot=   402653184 MDV=   402474599</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402474599 LenY=   402387722</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    43.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     44 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=1111111111111111111111111111111111111111111</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= 402652456 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 670000000 NMat= 132 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 0 Test12= 1.84D-14 1.00D-09 XBig12= 1.56D+03 2.92D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 129 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 1 Test12= 1.84D-14 1.00D-09 XBig12= 3.85D+02 4.36D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 2 Test12= 1.84D-14 1.00D-09 XBig12= 1.31D+00 1.01D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">129 vectors produced by pass 3 Test12= 1.84D-14 1.00D-09 XBig12= 1.17D-03 2.45D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">103 vectors produced by pass 4 Test12= 1.84D-14 1.00D-09 XBig12= 1.67D-07 2.72D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">19 vectors produced by pass 5 Test12= 1.84D-14 1.00D-09 XBig12= 3.48D-11 6.93D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.84D-14 1.00D-09 XBig12= 8.24D-15 6.33D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 3.55D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 641 with 132 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 307.00 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">450.680 27.643 305.501 39.986 -10.023 164.828</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">825.210 46.763 675.861 141.287 -59.850 343.346</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">PT7226S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-30T22:51:15.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="90">-18.80731 -18.75586 -14.05227 -14.03970 -13.98526 -10.05373 -9.96661 -9.96117 -9.95865 -9.95300 -9.94071 -9.93980 -9.92502 -9.92319 -9.92105 -9.91880 -9.91615 -9.91371 -9.91191 -9.91136 -9.90900 -9.90881 -9.90860 -9.90737 -9.90486 -9.90195 -1.01475 -0.93368 -0.88602 -0.87833 -0.85757 -0.78267 -0.77756 -0.76010 -0.72612 -0.69324 -0.68711 -0.68651 -0.67814 -0.65722 -0.64663 -0.60252 -0.58949 -0.57681 -0.57104 -0.53897 -0.53647 -0.53330 -0.50675 -0.50094 -0.49733 -0.47916 -0.47167 -0.46893 -0.43103 -0.42680 -0.41879 -0.41678 -0.41077 -0.40638 -0.40240 -0.39770 -0.38905 -0.38605 -0.38392 -0.38068 -0.37665 -0.37459 -0.37087 -0.35654 -0.34892 -0.33962 -0.32682 -0.32020 -0.31831 -0.31601 -0.31334 -0.30803 -0.30269 -0.28746 -0.27857 -0.25648 -0.24055 -0.23826 -0.23483 -0.23134 -0.22614 -0.19991 -0.19437 -0.17095</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="204">-0.10059 -0.05129 -0.04750 -0.04319 -0.03349 -0.00612 0.00322 0.01523 0.03692 0.04976 0.05838 0.08504 0.09166 0.09532 0.09975 0.10291 0.10859 0.12685 0.13241 0.13478 0.13604 0.13883 0.13937 0.14380 0.14606 0.15703 0.16029 0.16413 0.16880 0.17168 0.17243 0.17883 0.18180 0.20046 0.20515 0.21464 0.22056 0.22143 0.22228 0.22909 0.23358 0.23563 0.24424 0.24927 0.25386 0.25799 0.26367 0.26685 0.27234 0.27499 0.28242 0.28728 0.29057 0.29209 0.29980 0.30378 0.31031 0.31544 0.31690 0.31751 0.32354 0.33183 0.33791 0.34487 0.34529 0.35162 0.35578 0.35689 0.36007 0.36876 0.37148 0.37460 0.37866 0.38019 0.38176 0.38268 0.38991 0.39158 0.39553 0.40239 0.40882 0.41241 0.41365 0.41972 0.42800 0.43344 0.43534 0.44484 0.44968 0.45358 0.45791 0.46637 0.47692 0.48435 0.50177 0.51012 0.51357 0.52004 0.52695 0.53904 0.54564 0.55876 0.56077 0.56698 0.58014 0.59455 0.59929 0.60816 0.61652 0.62484 0.62729 0.63048 0.63318 0.64985 0.65364 0.66182 0.66437 0.68569 0.70163 0.70771 0.71172 0.71805 0.73303 0.74030 0.75763 0.78632 0.80049 0.80370 0.80617 0.81288 0.83133 0.83549 0.86110 0.87841 0.89508 0.90512 0.92363 0.93218 0.93921 0.94156 0.95774 0.96000 0.97090 0.97279 0.98072 0.99257 1.01154 1.01682 1.03342 1.03847 1.04216 1.04830 1.07621 1.07926 1.11187 1.13473 1.14317 1.14877 1.16079 1.16815 1.18121 1.20562 1.21993 1.23252 1.24802 1.25227 1.29987 1.32645 1.34548 1.39280 1.43494 1.46498 1.47254 1.50566 1.52371 1.56670 1.66564 1.70723 22.26086 22.31766 22.37691 22.44958 22.50261 22.50967 22.54665 22.56501 22.56819 22.57719 22.60300 22.62267 22.63621 22.67980 22.68937 22.69113 22.71989 22.75747 22.77207 22.77683 22.79658 31.48680 31.55201 31.58843 41.50250 41.53194</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="43">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="43">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 H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="43">-0.314895 -0.271475 -0.509691 -0.041598 -0.455662 0.242455 0.228178 0.231902 -0.092577 -0.108815 0.444116 -0.379992 -0.328961 -0.309618 -0.311959 -0.266520 -0.268179 -0.235226 -0.238146 -0.445370 -0.331368 0.486267 -0.440354 -0.360577 0.259296 -0.493610 0.302123 0.216069 0.265917 0.265683 0.264729 0.227864 0.230155 0.231892 0.231376 0.234899 0.269078 0.224929 0.300735 0.329531 0.242384 0.242413 0.232605</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">-0.314895 -0.271475 -0.207568 -0.041598 -0.126131 0.242455 0.228178 0.231902 -0.092577 -0.108815 0.444116 -0.163923 -0.063044 -0.043935 -0.047230 -0.038656 -0.038025 -0.003333 -0.006770 -0.210471 -0.062290 0.486267 -0.215425 -0.059842 0.259296 0.223791</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">1.35034537e+00 -1.11010607e+00 1.08713799e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.50679728e+02 2.76434596e+01 3.05501183e+02 3.99857500e+01 -1.00228808e+01 1.64827751e+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">-6.3854 -3.5260 -0.0003 0.0002 0.0009 4.1523 19.3264 25.0315 32.7375</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="123">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</array>
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                               delimiter="|"
                               dictRef="cc:irrep"
                               size="123">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="123">19.3259 24.9799 32.7363 46.3367 58.5566 68.7142 80.6919 105.6189 113.5689 129.6927 155.4358 182.4254 190.9029 239.2560 250.7713 266.6712 296.0432 312.6350 347.3859 361.9480 380.7320 398.3926 402.9146 409.6713 435.1466 474.6711 496.6956 505.9044 514.1902 531.4809 574.1508 582.9537 593.1996 617.1595 627.4698 633.4528 639.6022 655.2775 671.7502 694.7870 699.4778 716.6218 746.1689 762.9984 770.6394 785.9570 801.0982 813.3325 831.1634 847.0017 856.7972 866.3841 872.1828 878.9620 896.8137 927.1937 931.9384 958.1092 968.0498 981.1568 992.7064 994.0762 999.8724 1020.0740 1023.0225 1030.5271 1085.8826 1109.4686 1119.9258 1129.9910 1145.4081 1150.2662 1160.7325 1171.8636 1182.4824 1193.8504 1222.8034 1248.6967 1254.5862 1274.0307 1281.6331 1285.6672 1312.4928 1347.2322 1367.0686 1381.2703 1398.0591 1423.8971 1425.7955 1432.1181 1440.4508 1451.1014 1452.9816 1463.2499 1470.0955 1483.2083 1507.7317 1522.3053 1526.3299 1551.6940 1554.9774 1596.1585 1610.9965 1630.0276 1634.1574 1668.5946 3002.1887 3102.4807 3114.5493 3117.7696 3132.1412 3135.8911 3138.1732 3144.8375 3148.1169 3154.0500 3158.7520 3167.0571 3170.1544 3175.9259 3187.7068 3526.3297 3543.5629</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="123">5.3648 2.5356 4.8398 1.5592 4.9202 4.4440 4.3502 4.9186 3.8322 4.1307 4.9650 5.1780 5.3419 4.9127 4.7842 4.6635 5.7752 5.8383 5.8868 4.7445 4.2658 5.8396 3.8132 3.0863 4.6856 2.8807 1.6768 3.3061 2.4110 3.8946 6.2057 3.8795 6.6101 5.4404 5.8965 1.2742 5.9892 5.4735 6.0174 6.2084 4.9037 4.0345 3.4262 1.5715 1.3951 3.4990 2.5804 1.6327 5.6140 1.4883 5.7477 2.1387 1.9453 2.6520 7.5180 1.9315 2.6804 1.3631 1.3545 1.3150 1.3273 1.3270 3.0317 2.2889 2.0243 6.3925 4.0514 2.0375 1.2541 1.3372 1.6076 1.3349 1.1802 2.6344 1.1878 1.1312 1.4301 2.6658 1.9427 2.7467 2.6482 2.0817 1.5257 2.9662 2.4444 4.7461 3.3458 1.6284 2.2651 3.7149 2.6888 1.0494 3.0371 1.7169 1.1833 2.8297 2.7653 3.2096 4.4645 7.5038 3.7196 4.6299 5.6562 6.4196 6.4068 8.1363 1.0298 1.1047 1.0872 1.0862 1.0859 1.0886 1.0969 1.1043 1.0898 1.0946 1.0901 1.0957 1.0995 1.0982 1.0952 1.0745 1.0761</array>
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                        x3="2.865642"
                        y3="4.393575"
                        z3="1.556141"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-1.338657"
                        y3="-0.802813"
                        z3="-3.149594"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.514324"
                        y3="-0.016751"
                        z3="1.048791"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-3.758132"
                        y3="-0.40565"
                        z3="-2.745426"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-2.933208"
                        y3="0.430489"
                        z3="1.44151"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.503314"
                        y3="0.175326"
                        z3="-1.287021"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-7.510558"
                        y3="2.119454"
                        z3="1.917135"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-7.759599"
                        y3="0.382579"
                        z3="2.307212"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-8.828956"
                        y3="1.191267"
                        z3="1.083868"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a26" order="S"/>
                  <bond atomRefs2="a1 a25" order="S"/>
                  <bond atomRefs2="a2 a25" order="S"/>
                  <bond atomRefs2="a3 a11" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a27" order="S"/>
                  <bond atomRefs2="a4 a10" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a5 a22" order="S"/>
                  <bond atomRefs2="a5 a25" order="S"/>
                  <bond atomRefs2="a5 a40" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a7 a12" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a11 a20" order="S"/>
                  <bond atomRefs2="a11 a21" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a12 a28" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a29" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a30" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a31" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a16 a32" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a18 a34" order="S"/>
                  <bond atomRefs2="a19 a35" order="S"/>
                  <bond atomRefs2="a20 a23" order="S"/>
                  <bond atomRefs2="a20 a36" order="S"/>
                  <bond atomRefs2="a21 a24" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a23" order="S"/>
                  <bond atomRefs2="a23 a38" order="S"/>
                  <bond atomRefs2="a24 a39" order="S"/>
                  <bond atomRefs2="a26 a42" order="S"/>
                  <bond atomRefs2="a26 a41" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">326.2435999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C21H17N3O2/c1-26-21(25)23-15-12-10-14(11-13-15)22-20-16-6-2-4-8-18(16)24-19-9-5-3-7-17(19)20/h2-13,22-23H,1H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:26,16,17,18,19,12,13,14,15,20,21,23,24,11,22,7,8,9,10,6,25,3,5,4,2,1/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(16,17)(18,19)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,24.2,25.1/rA:43OO1NN2NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHH/rB:;;;;s3;s6;s6;s4s7;s4s8;s3;s7;s8;s9;s10;s12;s13;s14s16;s15s17;s11;s11;s5;s20s22;s21s22;s1s2s5;s1;s3;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s23;s24;s5;s26;s26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
