<?xml version="1.0" encoding="UTF-8"?>
<module xmlns="http://www.xml-cml.org/schema"
        xmlns:g="http://www.iochem-bd.org/dictionary/gaussian/"
        xmlns:xi="http://www.w3.org/2001/XInclude"
        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:compchem="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:xsd="http://www.w3.org/2001/XMLSchema"
        xmlns:convention="http://www.xml-cml.org/convention/"
        xmlns:cmlx="http://www.xml-cml.org/schema/cmlx"
        xmlns:cml="http://www.xml-cml.org/schema"
        xmlns:cc="http://www.xml-cml.org/dictionary/compchem/"
        xmlns:si="http://www.xml-cml.org/unit/si/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
        convention="convention:compchem"
        id="gaussian.log">
   <module dictRef="cc:jobList" id="jobList1">
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2064</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000103368</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-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="-1.3750"
                        y3="1.3450"
                        z3="0.1221"/>
                  <atom elementType="N"
                        id="a2"
                        x3="2.8690"
                        y3="1.0705"
                        z3="-0.0296"/>
                  <atom elementType="N"
                        id="a3"
                        x3="-5.7236"
                        y3="-0.6609"
                        z3="0.3158"/>
                  <atom elementType="N"
                        id="a4"
                        x3="2.6813"
                        y3="-1.3411"
                        z3="0.0163"/>
                  <atom elementType="N"
                        id="a5"
                        x3="2.8670"
                        y3="3.4847"
                        z3="-0.0658"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-0.4375"
                        y3="4.7172"
                        z3="0.0324"/>
                  <atom elementType="C"
                        id="a7"
                        x3="2.1555"
                        y3="-0.1436"
                        z3="0.0167"/>
                  <atom elementType="C"
                        id="a8"
                        x3="0.6432"
                        y3="-0.0504"
                        z3="0.0717"/>
                  <atom elementType="C"
                        id="a9"
                        x3="4.3451"
                        y3="1.0265"
                        z3="-0.0836"/>
                  <atom elementType="C"
                        id="a10"
                        x3="0.0234"
                        y3="1.2706"
                        z3="0.0724"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.9167"
                        y3="-0.3613"
                        z3="-0.0848"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-1.5391"
                        y3="-1.0729"
                        z3="0.1700"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.2433"
                        y3="2.3361"
                        z3="-0.0260"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.0862"
                        y3="-1.1761"
                        z3="0.1181"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.1235"
                        y3="0.1939"
                        z3="0.1691"/>
                  <atom elementType="C"
                        id="a16"
                        x3="0.7357"
                        y3="2.4116"
                        z3="0.0278"/>
                  <atom elementType="C"
                        id="a17"
                        x3="4.0733"
                        y3="-1.4733"
                        z3="-0.0344"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-4.3204"
                        y3="-0.7976"
                        z3="0.2664"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-3.5110"
                        y3="0.3363"
                        z3="0.2171"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.3552"
                        y3="-2.2072"
                        z3="0.2198"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.7436"
                        y3="-2.0676"
                        z3="0.2679"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-6.5736"
                        y3="-1.8335"
                        z3="0.3683"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-6.3326"
                        y3="0.6543"
                        z3="0.3288"/>
                  <atom elementType="C"
                        id="a24"
                        x3="6.3065"
                        y3="-0.5429"
                        z3="-0.1355"/>
                  <atom elementType="C"
                        id="a25"
                        x3="4.6296"
                        y3="-2.7586"
                        z3="-0.0343"/>
                  <atom elementType="C"
                        id="a26"
                        x3="6.8517"
                        y3="-1.8257"
                        z3="-0.1350"/>
                  <atom elementType="C"
                        id="a27"
                        x3="6.0124"
                        y3="-2.9345"
                        z3="-0.0841"/>
                  <atom elementType="C"
                        id="a28"
                        x3="-6.7464"
                        y3="-2.4027"
                        z3="-1.0254"/>
                  <atom elementType="C"
                        id="a29"
                        x3="-6.5746"
                        y3="1.1199"
                        z3="-1.0928"/>
                  <atom elementType="C"
                        id="a30"
                        x3="0.0887"
                        y3="3.6834"
                        z3="0.0305"/>
                  <atom elementType="H"
                        id="a31"
                        x3="4.7433"
                        y3="1.5650"
                        z3="0.7852"/>
                  <atom elementType="H"
                        id="a32"
                        x3="4.6774"
                        y3="1.5396"
                        z3="-0.9945"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.3462"
                        y3="-2.1703"
                        z3="0.1189"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-3.8995"
                        y3="1.3482"
                        z3="0.1940"/>
                  <atom elementType="H"
                        id="a35"
                        x3="-1.9221"
                        y3="-3.2045"
                        z3="0.2216"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-4.3159"
                        y3="-2.9877"
                        z3="0.3057"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-6.2110"
                        y3="-2.5866"
                        z3="1.0766"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-7.5680"
                        y3="-1.5640"
                        z3="0.7467"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-7.3060"
                        y3="0.6061"
                        z3="0.8343"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-5.7762"
                        y3="1.3922"
                        z3="0.9153"/>
                  <atom elementType="H"
                        id="a41"
                        x3="6.9697"
                        y3="0.3175"
                        z3="-0.1748"/>
                  <atom elementType="H"
                        id="a42"
                        x3="3.9846"
                        y3="-3.6334"
                        z3="0.0048"/>
                  <atom elementType="H"
                        id="a43"
                        x3="7.9286"
                        y3="-1.9591"
                        z3="-0.1740"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.4330"
                        y3="-3.9358"
                        z3="-0.0836"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-7.2760"
                        y3="-1.7079"
                        z3="-1.6828"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.7980"
                        y3="-2.6519"
                        z3="-1.5094"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-7.3439"
                        y3="-3.3194"
                        z3="-0.9782"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.6589"
                        y3="1.1134"
                        z3="-1.6921"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-7.3150"
                        y3="0.4970"
                        z3="-1.6019"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.9638"
                        y3="2.1435"
                        z3="-1.0874"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.2519"
                        y3="4.2988"
                        z3="-0.0555"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a51" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
               </bondArray>
               <formula concise="C 24 H 21 N 5 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">374.2896999999997</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/C24H21N5O/c1-3-28(4-2)17-10-9-15-11-18-22(30-21(15)12-17)19(13-25)23(26)29-14-16-7-5-6-8-20(16)27-24(18)29/h5-12,26H,3-4,14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,22,23,26,27,24,25,20,21,14,19,30,9,12,11,18,8,16,17,15,10,13,7,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.1,26.2,27.2/rA:51ONNN2N2N1C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3CCC2HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s7;s2;s1s8;s9;;s2s5;s8s12;s1s12;s10s13;s4s11;s3;s15s18;s12;s18s20;s3;s3;s11;s17;s24;s25s26;s22;s23;s6s16;s9;s9;s14;s19;s20;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s5;/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-4699.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=000103368.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">000103368</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">15.9949146 14.0030740 14.0030740 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="55">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">1 1 2 2 2 3 3 3 4 4 5 5 6 7 8 8 9 9 9 10 11 11 12 12 12 13 14 15 16 17 18 18 19 20 20 21 22 22 22 23 23 23 24 24 25 25 26 26 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">10 15 7 9 13 18 22 23 7 17 13 51 30 8 10 14 11 31 32 16 17 24 14 15 20 16 33 19 30 25 19 21 34 21 35 36 28 37 38 29 39 40 26 41 27 42 27 43 44 45 46 47 48 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.4013 1.3739 1.409 1.4777 1.4118 1.4107 1.4492 1.4494 1.3079 1.3992 1.3076 1.0204 1.16 1.5162 1.4592 1.3422 1.5009 1.097 1.097 1.3458 1.3966 1.4025 1.4575 1.3951 1.3983 1.5104 1.0842 1.3956 1.4269 1.4005 1.394 1.3948 1.0842 1.3962 1.0873 1.0842 1.5153 1.0956 1.0976 1.5154 1.0979 1.0946 1.3939 1.087 1.3948 1.0876 1.3916 1.0858 1.0861 1.0933 1.0935 1.0953 1.0944 1.0933 1.0951</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="93">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">10 7 7 9 18 18 22 7 13 2 2 4 7 7 10 2 2 2 11 11 31 1 1 8 9 9 17 14 14 15 2 2 5 8 8 12 1 1 12 10 10 13 4 4 11 3 3 19 15 15 18 12 12 21 18 18 20 3 3 3 28 28 37 3 3 3 29 29 39 11 11 26 17 17 27 24 24 27 25 25 26 22 22 22 45 45 46 23 23 23 48 48 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">1 2 2 2 3 3 3 4 5 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">15 9 13 13 22 23 23 17 51 4 8 8 10 14 14 11 31 32 31 32 32 8 16 16 17 24 24 15 20 20 5 16 16 12 33 33 12 19 19 13 30 30 11 25 25 19 21 21 18 34 34 21 35 35 20 36 36 28 37 38 37 38 38 29 39 40 39 40 40 26 41 41 27 42 42 27 43 43 26 44 44 45 46 47 46 47 47 48 49 50 49 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="93">120.0285 118.775 123.2247 118.0003 120.4152 120.4095 119.1722 119.1103 114.3918 125.8297 116.957 117.2133 118.6426 119.4567 121.9007 114.0776 108.6047 108.6021 108.4388 108.4486 108.5462 118.1628 118.9698 122.8675 120.412 119.8104 119.7776 118.8062 121.7117 119.4821 125.166 119.1598 115.6741 118.92 123.5324 117.5475 122.1817 117.2152 120.6031 119.1483 121.0375 119.8142 121.7952 118.8081 119.3967 119.9968 119.9677 120.0355 119.7007 116.7923 123.4961 120.033 120.7742 119.1928 120.1457 123.6715 116.1828 109.7242 112.674 110.1944 111.9714 107.8187 104.2261 109.724 109.6832 113.7625 107.6885 112.1309 103.5078 120.4474 120.2238 119.3287 120.6314 120.1731 119.1956 119.8293 120.0651 120.1056 119.9176 120.0122 120.0702 111.6875 113.1895 109.692 107.3849 107.0704 107.5461 112.2272 111.7112 109.8356 107.9537 107.7954 107.1063</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A94 A95</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">6 6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">16 16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">3 3</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9884</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">179.9847</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="136">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="136">15 15 10 10 9 9 13 13 7 7 7 13 13 13 7 7 9 9 22 22 23 23 18 18 18 23 23 23 18 18 18 22 22 22 17 17 7 7 51 51 2 2 4 4 7 7 14 14 7 7 10 10 2 2 31 31 32 32 1 1 8 8 9 9 24 24 9 9 17 17 15 15 20 20 14 14 20 20 14 14 15 15 2 2 5 5 1 1 12 12 4 4 11 11 3 3 21 21 3 3 19 19 12 12 35 35 3 3 3 37 37 37 38 38 38 3 3 3 39 39 39 40 40 40 11 11 41 41 17 17 42 42 24 24 43 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="136">1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="136">10 10 15 15 7 7 7 7 9 9 9 9 9 9 13 13 13 13 18 18 18 18 22 22 22 22 22 22 23 23 23 23 23 23 7 7 17 17 13 13 8 8 8 8 10 10 10 10 14 14 14 14 11 11 11 11 11 11 16 16 16 16 17 17 17 17 24 24 24 24 14 14 14 14 15 15 15 15 20 20 20 20 16 16 16 16 19 19 19 19 25 25 25 25 19 19 19 19 21 21 21 21 21 21 21 21 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 26 26 26 26 27 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="136">8 16 12 19 4 8 4 8 11 31 32 11 31 32 5 16 5 16 19 21 19 21 28 37 38 28 37 38 29 39 40 29 39 40 2 8 11 25 2 16 10 14 10 14 1 16 1 16 12 33 12 33 17 24 17 24 17 24 13 30 13 30 4 25 4 25 26 41 26 41 8 33 8 33 1 19 1 19 21 35 21 35 10 30 10 30 18 34 18 34 27 42 27 42 15 34 15 34 20 36 20 36 18 36 18 36 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 27 43 27 43 26 44 26 44 25 44 25 44</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="136">0.0326 -179.9559 0.0245 -179.9936 -0.0263 179.9804 -179.9731 0.0336 0.1128 -120.9487 121.1851 -179.9376 59.0009 -58.8653 179.8897 -0.091 -0.0575 179.9618 -179.9524 0.001 -0.6002 179.3532 -81.068 44.4204 160.3612 99.5718 -134.9398 -18.999 88.9372 -152.9596 -37.5843 -91.7026 26.4007 141.7759 -0.0317 179.9616 -0.0098 179.9896 -179.9815 -0.0002 0.0487 -179.9542 -179.9451 0.052 179.9371 -0.0749 -0.06 179.928 -179.9682 0.0064 0.0288 -179.9966 -0.1519 179.9119 121.0018 -58.9344 -121.3093 58.7545 -179.9938 -0.0025 0.0182 -179.9904 0.106 -179.8933 -179.9577 0.0429 179.8925 -0.0568 -0.0442 -179.9935 0.0284 -179.9478 -179.9977 0.0262 -0.0561 179.9626 179.9693 -0.0119 -179.9628 0.0326 0.011 -179.9936 0.0646 -179.9268 -179.9179 0.0907 -179.982 1.1733 0.0002 -178.8445 179.9918 -0.0087 -0.0088 179.9907 179.9658 -1.2708 0.0125 178.7759 -179.9668 -0.0076 -0.0134 179.9457 0.0016 -179.9605 -179.9939 0.044 -64.4989 56.8454 176.9551 169.611 -69.0447 51.0651 55.5302 176.8745 -63.0157 -55.8206 65.5874 -175.7138 -175.1552 -53.7472 64.9516 71.6182 -166.9737 -48.2749 0.0106 -179.9751 179.9604 -0.0253 -0.0248 -179.996 179.9757 0.0045 0.0238 179.995 -179.9905 -0.0193</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="136">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">296</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">306</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">51</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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= 24753 NPrTT= 127953 LenC2= 18914 LenP2D= 57602.</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= 342 RedAO= T EigKep= 3.14D-04 NBF= 342</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 13 out of a maximum of 296</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="147">0.00125 0.00240 0.00565 0.00815 0.01001 0.01044 0.01114 0.01133 0.01408 0.01477 0.01543 0.01610 0.01671 0.01696 0.01793 0.01872 0.01943 0.01983 0.02015 0.02026 0.02071 0.02109 0.02113 0.02118 0.02120 0.02125 0.02139 0.02144 0.02153 0.02166 0.02172 0.02175 0.02180 0.02187 0.02330 0.02440 0.03047 0.04171 0.04329 0.04381 0.05516 0.05551 0.05596 0.05619 0.05744 0.05756 0.06714 0.07286 0.09471 0.09856 0.09943 0.10165 0.10927 0.13092 0.13251 0.14249 0.15807 0.15926 0.15979 0.16000 0.16000 0.16000 0.16000 0.16002 0.16005 0.16027 0.16040 0.16078 0.16106 0.16534 0.21881 0.21994 0.22313 0.22445 0.22495 0.22730 0.23346 0.23584 0.23702 0.24450 0.24725 0.24878 0.24931 0.24983 0.25000 0.25007 0.25016 0.25038 0.25387 0.26169 0.26796 0.29963 0.30544 0.30945 0.31644 0.32204 0.33572 0.33930 0.33969 0.34012 0.34083 0.34097 0.34221 0.34269 0.34291 0.34376 0.34429 0.34447 0.34503 0.34654 0.35103 0.35114 0.35167 0.35272 0.35310 0.35362 0.35378 0.35551 0.35916 0.37782 0.38703 0.39588 0.41147 0.41663 0.41753 0.41922 0.42147 0.42260 0.43558 0.44055 0.44254 0.44301 0.44759 0.45448 0.45742 0.45900 0.46031 0.46341 0.46709 0.47766 0.48463 0.51097 0.53923 0.54779 0.62783 0.67715 1.21401</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-7.00283514D-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">0.00102358 0.00000055</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000035 0.00000003</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="286">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136</array>
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000056 0.000010 0.005351 0.001024</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">-1.798506e-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="55">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="55">1 1 2 2 2 3 3 3 4 4 5 5 6 7 8 8 9 9 9 10 11 11 12 12 12 13 14 15 16 17 18 18 19 20 20 21 22 22 22 23 23 23 24 24 25 25 26 26 27 28 28 28 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="55">10 15 7 9 13 18 22 23 7 17 13 51 30 8 10 14 11 31 32 16 17 24 14 15 20 16 33 19 30 25 19 21 34 21 35 36 28 37 38 29 39 40 26 41 27 42 27 43 44 45 46 47 48 49 50</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="55">1.4003 1.4111 1.4103 1.4966 1.4231 1.3915 1.4818 1.483 1.3255 1.4137 1.3201 1.0379 1.1991 1.4772 1.4397 1.3936 1.5181 1.1067 1.1069 1.3904 1.4238 1.4096 1.432 1.4302 1.4262 1.4809 1.0942 1.394 1.4249 1.4197 1.4334 1.4444 1.091 1.396 1.0958 1.092 1.5474 1.1061 1.1047 1.5473 1.1046 1.1063 1.4147 1.0974 1.4093 1.0946 1.416 1.0954 1.0956 1.1037 1.1037 1.1055 1.1034 1.1038 1.1053</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="55">-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</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="93">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="93">10 7 7 9 18 18 22 7 13 2 2 4 7 7 10 2 2 2 11 11 31 1 1 8 9 9 17 14 14 15 2 2 5 8 8 12 1 1 12 10 10 13 4 4 11 3 3 19 15 15 18 12 12 21 18 18 20 3 3 3 28 28 37 3 3 3 29 29 39 11 11 26 17 17 27 24 24 27 25 25 26 22 22 22 45 45 46 23 23 23 48 48 49</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="93">1 2 2 2 3 3 3 4 5 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="93">15 9 13 13 22 23 23 17 51 4 8 8 10 14 14 11 31 32 31 32 32 8 16 16 17 24 24 15 20 20 5 16 16 12 33 33 12 19 19 13 30 30 11 25 25 19 21 21 18 34 34 21 35 35 20 36 36 28 37 38 37 38 38 29 39 40 39 40 40 26 41 41 27 42 42 27 43 43 26 44 44 45 46 47 46 47 47 48 49 50 49 50 50</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="93">120.397 120.8861 124.6707 114.4431 121.1948 120.9113 117.7432 119.2064 112.2175 124.8265 117.4182 117.7552 118.6837 121.6114 119.7049 112.7385 107.7166 107.6965 111.6281 111.6101 105.0491 120.0839 117.4469 122.4692 120.423 120.0175 119.5595 118.9275 125.0277 116.0434 116.8147 116.8085 126.3766 120.7153 117.7333 121.5514 120.1712 116.1245 123.7038 119.9496 121.9102 118.1401 121.9188 118.4335 119.6478 121.0694 121.4155 117.5101 119.6624 117.7762 122.5615 121.7923 118.6472 119.5598 121.2815 120.228 118.4904 114.4135 109.2321 107.2874 110.0961 109.3414 106.1088 114.388 107.3383 109.1324 109.3996 110.0456 106.1868 120.684 119.5404 119.7756 120.4145 117.9516 121.6339 119.789 119.942 120.269 119.9052 120.0031 120.0917 111.1141 111.3951 110.0465 107.9095 108.0736 108.1832 111.4491 111.1774 109.9603 108.0004 108.008 108.1232</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="93">-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|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A94</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">6</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">30</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">16</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">3</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">181.5269</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="135">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="135">15 15 10 10 9 9 13 13 7 7 7 13 13 13 7 7 9 9 22 22 23 23 18 18 18 23 23 23 18 18 18 22 22 22 17 17 7 7 51 51 2 2 4 4 7 7 14 14 7 7 10 10 2 2 31 31 32 32 1 1 8 8 9 9 24 24 9 9 17 17 15 15 20 20 14 14 20 20 14 14 15 15 2 2 5 5 1 1 12 12 4 4 11 11 3 3 21 21 3 3 19 19 12 12 35 35 3 3 3 37 37 37 38 38 38 3 3 3 39 39 39 40 40 40 11 11 41 41 17 17 42 42 24 24 43</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="135">1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="135">10 10 15 15 7 7 7 7 9 9 9 9 9 9 13 13 13 13 18 18 18 18 22 22 22 22 22 22 23 23 23 23 23 23 7 7 17 17 13 13 8 8 8 8 10 10 10 10 14 14 14 14 11 11 11 11 11 11 16 16 16 16 17 17 17 17 24 24 24 24 14 14 14 14 15 15 15 15 20 20 20 20 16 16 16 16 19 19 19 19 25 25 25 25 19 19 19 19 21 21 21 21 21 21 21 21 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 26 26 26 26 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="135">8 16 12 19 4 8 4 8 11 31 32 11 31 32 5 16 5 16 19 21 19 21 28 37 38 28 37 38 29 39 40 29 39 40 2 8 11 25 2 16 10 14 10 14 1 16 1 16 12 33 12 33 17 24 17 24 17 24 13 30 13 30 4 25 4 25 26 41 26 41 8 33 8 33 1 19 1 19 21 35 21 35 10 30 10 30 18 34 18 34 27 42 27 42 15 34 15 34 20 36 20 36 18 36 18 36 45 46 47 45 46 47 45 46 47 48 49 50 48 49 50 48 49 50 27 43 27 43 26 44 26 44 25 44 25</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="135">-0.0825 179.9082 0.1794 -179.5688 0.2169 -179.7323 -179.9556 0.0952 -0.3294 -123.9316 123.2355 179.8264 56.2242 -56.6087 180.0362 -0.0842 -0.1264 179.7532 178.75 -2.0822 3.313 -177.5191 -80.1323 43.7846 158.3883 95.4446 -140.6385 -26.0348 78.4366 -159.9896 -45.3177 -97.1535 24.4204 139.0922 0.0168 179.9659 -0.1028 179.9107 -180.0368 0.0967 0.0035 179.9051 -179.9495 -0.0478 179.8772 -0.113 -0.0263 179.9835 -179.8633 0.0886 0.0374 179.9893 0.2477 -179.8167 121.6546 -58.4098 -121.1199 58.8157 -179.8652 -0.0121 0.1253 179.9784 -0.0447 179.9416 -179.9806 0.0057 -179.9293 0.0683 0.0069 -179.9955 0.0579 -179.8921 179.6024 -0.3476 -0.1662 179.5621 -179.751 -0.0228 -179.5269 0.1718 0.0293 179.7281 -0.028 -179.8866 179.8386 -0.02 -179.7828 0.2015 0.4789 -179.5369 179.9718 -0.0228 -0.015 179.9905 178.2966 -1.6869 -0.9028 179.1138 -178.2711 1.8286 0.9252 -178.9751 -0.497 179.405 179.8069 -0.2911 -61.8231 58.5306 178.5127 174.7233 -64.9231 55.059 58.5208 178.8744 -61.1435 -58.1727 62.3764 -177.9133 -178.6076 -58.0585 61.6519 65.0908 -174.3601 -54.6498 -0.0104 -179.9987 179.992 0.0037 0.0116 -179.9975 -179.9941 -0.0032 0.0011 -179.9898 179.9894</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="135">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-1.3750"
                                 y3="1.3450"
                                 z3="0.1221">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="2.8690"
                                 y3="1.0705"
                                 z3="-0.0296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="-5.7236"
                                 y3="-0.6609"
                                 z3="0.3158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="2.6813"
                                 y3="-1.3411"
                                 z3="0.0163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="2.8670"
                                 y3="3.4847"
                                 z3="-0.0658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-0.4375"
                                 y3="4.7172"
                                 z3="0.0324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="2.1555"
                                 y3="-0.1436"
                                 z3="0.0167">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="0.6432"
                                 y3="-0.0504"
                                 z3="0.0717">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="4.3451"
                                 y3="1.0265"
                                 z3="-0.0836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.0234"
                                 y3="1.2706"
                                 z3="0.0724">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.9167"
                                 y3="-0.3613"
                                 z3="-0.0848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.5391"
                                 y3="-1.0729"
                                 z3="0.1700">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.2433"
                                 y3="2.3361"
                                 z3="-0.0260">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.0862"
                                 y3="-1.1761"
                                 z3="0.1181">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.1235"
                                 y3="0.1939"
                                 z3="0.1691">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.7357"
                                 y3="2.4116"
                                 z3="0.0278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.0733"
                                 y3="-1.4733"
                                 z3="-0.0344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.3204"
                                 y3="-0.7976"
                                 z3="0.2664">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.5110"
                                 y3="0.3363"
                                 z3="0.2171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.3552"
                                 y3="-2.2072"
                                 z3="0.2198">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.7436"
                                 y3="-2.0676"
                                 z3="0.2679">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.5736"
                                 y3="-1.8335"
                                 z3="0.3683">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.3326"
                                 y3="0.6543"
                                 z3="0.3288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.3065"
                                 y3="-0.5429"
                                 z3="-0.1355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.6296"
                                 y3="-2.7586"
                                 z3="-0.0343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.8517"
                                 y3="-1.8257"
                                 z3="-0.1350">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="6.0124"
                                 y3="-2.9345"
                                 z3="-0.0841">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-6.7464"
                                 y3="-2.4027"
                                 z3="-1.0254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.5746"
                                 y3="1.1199"
                                 z3="-1.0928">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="0.0887"
                                 y3="3.6834"
                                 z3="0.0305">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.7433"
                                 y3="1.5650"
                                 z3="0.7852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.6774"
                                 y3="1.5396"
                                 z3="-0.9945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.3462"
                                 y3="-2.1703"
                                 z3="0.1189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.8995"
                                 y3="1.3482"
                                 z3="0.1940">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.9221"
                                 y3="-3.2045"
                                 z3="0.2216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.3159"
                                 y3="-2.9877"
                                 z3="0.3057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.2110"
                                 y3="-2.5866"
                                 z3="1.0766">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.5680"
                                 y3="-1.5640"
                                 z3="0.7467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.3060"
                                 y3="0.6061"
                                 z3="0.8343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.7762"
                                 y3="1.3922"
                                 z3="0.9153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="6.9697"
                                 y3="0.3175"
                                 z3="-0.1748">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="3.9846"
                                 y3="-3.6334"
                                 z3="0.0048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="7.9286"
                                 y3="-1.9591"
                                 z3="-0.1740">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.4330"
                                 y3="-3.9358"
                                 z3="-0.0836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-7.2760"
                                 y3="-1.7079"
                                 z3="-1.6828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.7980"
                                 y3="-2.6519"
                                 z3="-1.5094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-7.3439"
                                 y3="-3.3194"
                                 z3="-0.9782">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.6589"
                                 y3="1.1134"
                                 z3="-1.6921">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.3150"
                                 y3="0.4970"
                                 z3="-1.6019">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.9638"
                                 y3="2.1435"
                                 z3="-1.0874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.2519"
                                 y3="4.2988"
                                 z3="-0.0555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a51" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 21 N 5 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">374.2896999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H21N5O/c1-3-28(4-2)17-10-9-15-11-18-22(30-21(15)12-17)19(13-25)23(26)29-14-16-7-5-6-8-20(16)27-24(18)29/h5-12,26H,3-4,14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,22,23,26,27,24,25,20,21,14,19,30,9,12,11,18,8,16,17,15,10,13,7,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.1,26.2,27.2/rA:51ONNN2N2N1C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3CCC2HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s7;s2;s1s8;s9;;s2s5;s8s12;s1s12;s10s13;s4s11;s3;s15s18;s12;s18s20;s3;s3;s11;s17;s24;s25s26;s22;s23;s6s16;s9;s9;s14;s19;s20;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3142453 0.0730288 0.0600181</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="99">-13.97042 -10.00347 -9.99481 -9.99356 -9.98891 -9.96742 -9.94819 -9.94549 -9.94472 -9.94385 -9.94164 -9.94060 -9.93295 -9.93005 -9.92766 -9.92441 -9.91498 -9.91476 -9.91423 -9.90348 -9.90129 -9.90016 -9.89794 -9.89745 -9.89576 -1.04070 -0.93036 -0.89630 -0.86451 -0.84869 -0.81261 -0.80994 -0.79769 -0.77757 -0.75095 -0.73005 -0.71750 -0.70729 -0.69853 -0.68311 -0.66590 -0.64107 -0.62188 -0.61506 -0.60113 -0.59608 -0.58126 -0.56838 -0.55794 -0.54536 -0.52384 -0.50874 -0.50222 -0.49756 -0.47647 -0.46777 -0.46212 -0.44868 -0.44337 -0.44267 -0.42866 -0.42761 -0.42494 -0.41875 -0.41280 -0.40426 -0.40146 -0.40105 -0.39633 -0.38781 -0.38156 -0.37095 -0.36701 -0.36440 -0.35954 -0.35599 -0.35397 -0.34738 -0.34333 -0.33488 -0.33339 -0.32613 -0.31837 -0.31141 -0.31012 -0.30931 -0.30688 -0.30233 -0.29604 -0.29543 -0.28140 -0.25227 -0.23888 -0.22333 -0.21742 -0.20522 -0.20371 -0.18843 -0.17465</array>
                  <array dataType="xsd:double" dictRef="g:alphavirt" size="238">-0.10547 -0.06915 -0.05022 -0.03869 -0.03500 -0.01160 -0.01072 0.00933 0.04951 0.05409 0.06295 0.06888 0.07727 0.07927 0.08693 0.08983 0.09758 0.10390 0.10449 0.10815 0.11085 0.11250 0.11343 0.11782 0.12180 0.13052 0.13370 0.13757 0.13921 0.14318 0.15180 0.15465 0.16153 0.16297 0.16884 0.17434 0.17540 0.18102 0.18932 0.19431 0.19922 0.20219 0.20388 0.20772 0.20887 0.20926 0.21982 0.22097 0.22245 0.22396 0.23018 0.23405 0.23756 0.24510 0.24563 0.24903 0.25565 0.26387 0.26963 0.27092 0.27343 0.27927 0.28187 0.28804 0.29304 0.29744 0.29986 0.30311 0.31059 0.31519 0.31618 0.31985 0.32088 0.33153 0.33625 0.33758 0.34226 0.34280 0.34972 0.35543 0.35873 0.36340 0.36904 0.37549 0.37732 0.37865 0.38108 0.38459 0.38631 0.39106 0.39518 0.40222 0.40707 0.41501 0.41668 0.41879 0.42006 0.42306 0.42856 0.43117 0.43289 0.44030 0.44850 0.44960 0.45469 0.46389 0.46411 0.46805 0.47850 0.48064 0.48649 0.49253 0.50106 0.51124 0.52054 0.52434 0.53064 0.53840 0.54418 0.55928 0.56180 0.57852 0.58503 0.59333 0.59712 0.59821 0.61457 0.62591 0.63792 0.64837 0.64942 0.65533 0.65807 0.66283 0.68343 0.69140 0.69610 0.70282 0.70878 0.71278 0.72456 0.73908 0.74568 0.78075 0.78730 0.80167 0.81367 0.83725 0.85255 0.85571 0.86318 0.88386 0.89016 0.90634 0.91222 0.91992 0.92592 0.93805 0.94654 0.95424 0.96496 0.97000 0.98253 0.98327 1.00202 1.00893 1.02578 1.02768 1.03087 1.04198 1.05418 1.06174 1.06630 1.07285 1.08565 1.09075 1.10369 1.11024 1.11265 1.11531 1.12414 1.13557 1.14067 1.14676 1.15107 1.17101 1.17895 1.19403 1.20250 1.21965 1.22978 1.23200 1.24333 1.26519 1.30232 1.32069 1.35969 1.37677 1.41396 1.43613 1.45743 1.46767 1.48688 1.49598 1.53257 1.56504 1.58807 1.78622 22.26834 22.36364 22.42142 22.49474 22.52534 22.53203 22.54096 22.55486 22.58391 22.59206 22.59484 22.61495 22.62278 22.63739 22.64874 22.65291 22.68210 22.69534 22.70727 22.75449 22.77293 22.80136 22.80899 22.81261 31.50237 31.51533 31.55273 31.56133 31.60173 41.52896</array>
                  <module cmlx:templateRef="l601.orbital.closedshell">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="342">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342</array>
                     <array dataType="xsd:string"
                            delimiter="|"
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.960634"
                                 y3="-0.303479"
                                 z3="-0.087002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.528294"
                                 y3="-1.184137"
                                 z3="0.180195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.235882"
                                 y3="2.338491"
                                 z3="-0.028026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.099519"
                                 y3="-1.264796"
                                 z3="0.129409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.148995"
                                 y3="0.104314"
                                 z3="0.176703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.756442"
                                 y3="2.370363"
                                 z3="0.028804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="4.131246"
                                 y3="-1.459381"
                                 z3="-0.030204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-4.40344"
                                 y3="-0.836072"
                                 z3="0.270352">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.52894"
                                 y3="0.298264"
                                 z3="0.214516">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.410321"
                                 y3="-2.303989"
                                 z3="0.226102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.79697"
                                 y3="-2.146965"
                                 z3="0.264606">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-6.691811"
                                 y3="-1.846379"
                                 z3="0.374722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-6.397768"
                                 y3="0.673203"
                                 z3="0.294662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.361127"
                                 y3="-0.454391"
                                 z3="-0.139317">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="4.723859"
                                 y3="-2.749466"
                                 z3="-0.026797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.949206"
                                 y3="-1.741061"
                                 z3="-0.13607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="6.125017"
                                 y3="-2.891099"
                                 z3="-0.079526">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-6.965464"
                                 y3="-2.479506"
                                 z3="-1.010489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-6.489977"
                                 y3="1.281179"
                                 z3="-1.125237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="0.111103"
                                 y3="3.640767"
                                 z3="0.028183">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="4.707339"
                                 y3="1.694582"
                                 z3="0.756681">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="4.632216"
                                 y3="1.653565"
                                 z3="-0.998028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.41989"
                                 y3="-2.227837"
                                 z3="0.128226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-3.898695"
                                 y3="1.324597"
                                 z3="0.200212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.980208"
                                 y3="-3.311823"
                                 z3="0.225938">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.422054"
                                 y3="-3.041987"
                                 z3="0.288946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-6.28303"
                                 y3="-2.606847"
                                 z3="1.0661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-7.646089"
                                 y3="-1.51021"
                                 z3="0.818327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-7.41188"
                                 y3="0.589345"
                                 z3="0.724444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-5.835072"
                                 y3="1.352632"
                                 z3="0.962291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="7.000103"
                                 y3="0.436762"
                                 z3="-0.183013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.060192"
                                 y3="-3.618846"
                                 z3="0.017658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="8.038917"
                                 y3="-1.84422"
                                 z3="-0.177049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.575176"
                                 y3="-3.889902"
                                 z3="-0.076585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-7.460751"
                                 y3="-1.760325"
                                 z3="-1.685499">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.029978"
                                 y3="-2.809973"
                                 z3="-1.494033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-7.626666"
                                 y3="-3.358767"
                                 z3="-0.901327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.495405"
                                 y3="1.357387"
                                 z3="-1.596883">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-7.132255"
                                 y3="0.667774"
                                 z3="-1.780737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-6.922293"
                                 y3="2.297092"
                                 z3="-1.073343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.51816"
                                 y3="4.281086"
                                 z3="-0.077337">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a51" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 21 N 5 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">374.2896999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H21N5O/c1-3-28(4-2)17-10-9-15-11-18-22(30-21(15)12-17)19(13-25)23(26)29-14-16-7-5-6-8-20(16)27-24(18)29/h5-12,26H,3-4,14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,22,23,26,27,24,25,20,21,14,19,30,9,12,11,18,8,16,17,15,10,13,7,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.1,26.2,27.2/rA:51ONNN2N2N1C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3CCC2HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s7;s2;s1s8;s9;;s2s5;s8s12;s1s12;s10s13;s4s11;s3;s15s18;s12;s18s20;s3;s3;s11;s17;s24;s25s26;s22;s23;s6s16;s9;s9;s14;s19;s20;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3140091 0.0712195 0.0587937</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= 318 318 318 318 318 MxSgAt= 51 MxSgA2= 51.</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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= 24753 NPrTT= 127953 LenC2= 18765 LenP2D= 57050.</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= 342 RedAO= T EigKep= 3.45D-04 NBF= 342</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342</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= 316 318 318 318 318 MxSgAt= 51 MxSgA2= 51.</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">-1273.88707340268</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1274.03169115654</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.144617753859</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1274.11608023847</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.084389081933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1273.30714810893</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.808932129542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1274.33358422764</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.026436118706</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1274.38144616879</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.047861941152</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1274.39674875896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.015302590170</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1274.39941879163</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002670032670</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1274.39946955437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000050762736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1274.39948688990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000017335538</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1274.39949224873</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005358827</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1274.39957479649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000082547757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1274.39960747043</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032673937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1274.39960581203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001658400</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1274.39960762513</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001813100</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1274.39960768285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000057723</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1274.39960768418</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1274.39960768446</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000274</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1274.39960768437</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000086</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">-1274.39960768</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">1.269608467950e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.258784990668e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.067356220542e+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=      373648 IEndB=      373648 NGot=   402653184 MDV=   402413483</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402413483 LenY=   402296078</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">-2.47146223e+00 -2.46247681e+00 6.34078858e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="51">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="51">8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011294338 0.017827798 -0.000793446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004297664 0.002576510 0.000100078</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028237670 0.001062678 0.023315733</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005964690 -0.006316141 0.000331345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.043961607 -0.016928795 -0.001361273</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.038031667 0.075164973 0.000136579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031966700 0.011320898 0.001026599</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.048603494 0.033678359 -0.002346519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005397637 0.008723209 -0.000399456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.016994747 -0.042324198 0.001265694</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007378191 0.005723446 -0.000348244</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.043557965 -0.014977263 -0.001164527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036434138 0.024151581 0.000994853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.047594051 -0.023355878 0.001969771</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.028972012 -0.002310577 0.001638220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021909193 0.008209526 -0.000936738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004518082 -0.007475731 0.000299047</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.049777205 0.008267053 0.001821715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.020160629 0.022627025 -0.002934953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.017005826 -0.004789850 0.001011174</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.022465222 -0.031299168 -0.000337462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008102371 0.000080275 -0.002959809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013147913 0.000906690 -0.000521251</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002684117 0.010075574 -0.000019084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001710879 -0.014335289 0.000293108</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014378235 0.000976999 -0.000583448</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000963745 -0.012230471 0.000188561</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007737365 -0.015827777 -0.009201754</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003131543 0.015937646 -0.009135109</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.040245192 -0.074412030 -0.000240259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001266861 0.008750932 0.001862203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001080185 0.008667577 -0.002171141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009155467 -0.001880241 -0.000287723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003047547 0.003691374 0.000067679</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004339820 -0.003571116 0.000007978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006917199 -0.001245939 0.000199510</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006663275 -0.004260705 0.003283764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003294567 0.005918065 0.002970998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004881495 -0.004182598 0.004118489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008752486 0.001523410 0.001634073</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003094220 0.006494377 -0.000240844</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006308701 -0.001210529 0.000261809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006577953 -0.000284342 -0.000250157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002091841 -0.006041513 0.000036571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002516077 0.004810083 -0.002843489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006355587 -0.000849918 -0.000970531</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004127450 -0.007553450 -0.001780723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005555373 -0.000104887 -0.002452720</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003698317 -0.004495276 -0.002424059</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002543243 0.007787123 -0.002222960</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006153126 0.007310500 0.000092129</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.075164973</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.016518717</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">-1274.43592253244</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1274.43593579572</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013263282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1274.43593563003</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000165685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1274.43593582923</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000199202</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1274.43593584799</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000018756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1274.43593584924</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001252</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1274.43593584973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1274.43593584990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1274.43593584984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000060</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">-1274.43593585</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">1.268091417761e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.204679455073e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.041321486393e+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=      373648 IEndB=      373648 NGot=   402653184 MDV=   402413483</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402413483 LenY=   402296078</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="342">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342</array>
                     <array dataType="xsd:string" dictRef="x:label" size="342">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="342">-18.845370 -14.052981 -14.052862 -14.006280 -13.984166 -13.971050 -10.006543 -9.997356 -9.989626 -9.988362 -9.981727 -9.961105 -9.958763 -9.944220 -9.942808 -9.942698 -9.938745 -9.936763 -9.936328 -9.933858 -9.933137 -9.926898 -9.924969 -9.913942 -9.911910 -9.908289 -9.902971 -9.902579 -9.901970 -9.898102 -1.030941 -0.920306 -0.897469 -0.852783 -0.827129 -0.806470 -0.794513 -0.790119 -0.765802 -0.745111 -0.727676 -0.711723 -0.704504 -0.695251 -0.679272 -0.665247 -0.633633 -0.621494 -0.613780 -0.599466 -0.596403 -0.581576 -0.567406 -0.551421 -0.537481 -0.518561 -0.508736 -0.500683 -0.492218 -0.468504 -0.465868 -0.458559 -0.448489 -0.433657 -0.432787 -0.425762 -0.421495 -0.418775 -0.413994 -0.412392 -0.407864 -0.400729 -0.396806 -0.389902 -0.385065 -0.379944 -0.370620 -0.366762 -0.363607 -0.360861 -0.357905 -0.351658 -0.348182 -0.343011 -0.338540 -0.335264 -0.321182 -0.320464 -0.314638 -0.308904 -0.304519 -0.302894 -0.293423 -0.290034 -0.289775 -0.278770 -0.248646 -0.237740 -0.218395 -0.214561 -0.210512 -0.209208 -0.187893 -0.170567 -0.113461 -0.072293 -0.054180 -0.041323 -0.034223 -0.013777 -0.011667 0.002723 0.040082 0.046975 0.055187 0.061830 0.068991 0.078533 0.080382 0.084466 0.093727 0.096908 0.099191 0.102039 0.104869 0.108647 0.109238 0.114903 0.117246 0.123410 0.129758 0.132870 0.139580 0.142070 0.144598 0.150743 0.153775 0.156244 0.159440 0.166544 0.171135 0.174232 0.180199 0.186060 0.188771 0.194712 0.200174 0.203112 0.210023 0.213983 0.215189 0.219451 0.221317 0.221761 0.223564 0.226557 0.232723 0.241213 0.242971 0.248539 0.252768 0.254165 0.261746 0.264681 0.271625 0.271795 0.275710 0.282120 0.290393 0.293817 0.294403 0.301274 0.302512 0.308109 0.310651 0.315329 0.316390 0.319853 0.328933 0.336416 0.339197 0.340098 0.343045 0.346099 0.347868 0.354882 0.360003 0.366275 0.368139 0.373900 0.375513 0.379001 0.385372 0.386755 0.390041 0.393920 0.396952 0.404357 0.408575 0.410907 0.416878 0.417952 0.421945 0.423394 0.427021 0.433016 0.436775 0.442449 0.444506 0.453475 0.458105 0.460233 0.466361 0.473148 0.479357 0.488515 0.499365 0.502444 0.508928 0.519304 0.525225 0.528180 0.535632 0.543663 0.565144 0.567825 0.577801 0.580691 0.588452 0.593604 0.595438 0.611367 0.619873 0.629261 0.638763 0.642676 0.645647 0.649215 0.670600 0.682036 0.689888 0.692084 0.696704 0.698637 0.721679 0.733882 0.743268 0.774857 0.779138 0.783571 0.802906 0.826276 0.836496 0.843085 0.852620 0.861383 0.874307 0.892689 0.905670 0.916505 0.926220 0.941211 0.947417 0.959193 0.963322 0.970244 0.972316 0.975134 0.991048 0.996573 1.010284 1.020572 1.028827 1.035082 1.045838 1.049010 1.058359 1.070333 1.079373 1.087179 1.093902 1.105941 1.107945 1.114792 1.118749 1.121241 1.129932 1.140951 1.144145 1.160021 1.173181 1.190294 1.194147 1.202585 1.216235 1.223165 1.229175 1.254756 1.296494 1.316343 1.353456 1.374808 1.402496 1.429823 1.443169 1.470024 1.477845 1.512431 1.539231 1.561495 1.598073 1.774317 22.264046 22.370463 22.416143 22.487895 22.515635 22.520901 22.541366 22.547751 22.575121 22.586915 22.590923 22.599288 22.624006 22.625970 22.632019 22.643771 22.683976 22.688072 22.698304 22.740816 22.749507 22.773556 22.785895 22.795050 31.500676 31.513162 31.538174 31.562861 31.602939 41.522107</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.268091417761D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT12028.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-29T23:32:02.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
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                     <list cmlx:templateRef="row">
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                        <array dataType="xsd:string" dictRef="cc:elementType" size="51">O N N N N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
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                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">48  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">49  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">50  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">51  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.grossorbpop">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="342">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="342">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S|48  H  1S|2S|49  H  1S|2S|50  H  1S|2S|51  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="342">1.13229 0.85936 0.94545 0.90570 1.02125 1.16807 1.25657 0.19347 0.33378 0.44751 1.15917 0.83103 0.81957 0.72915 0.96339 0.96136 1.15722 0.13648 0.06438 0.42655 1.15914 0.83111 0.81168 0.73345 0.94308 0.94436 1.19185 0.05666 0.07086 0.42738 1.15965 0.83034 0.87323 0.76273 0.98102 1.06033 0.91418 0.04397 0.13617 0.30860 1.15978 0.83038 0.88191 0.80809 1.11120 0.91561 0.89402 0.32012 0.06579 0.35695 1.16043 0.82964 0.95028 0.77053 0.84342 1.01259 0.84874 0.20520 0.17513 0.23932 1.17435 0.81389 0.76829 0.32883 0.90899 0.85063 0.80461 0.01177 0.13971 0.19419 1.17423 0.81380 0.74718 0.44581 0.90748 0.91191 0.82975 -0.04893 -0.20767 0.23998 1.17427 0.81412 0.73204 0.66619 0.73863 0.93213 0.98043 0.08750 0.06032 0.24289 1.17442 0.81359 0.77078 0.37007 0.75153 0.97732 0.80791 0.03708 -0.08311 0.19130 1.17432 0.81387 0.75066 0.40234 0.92648 0.89267 0.78558 -0.15032 -0.15107 0.21155 1.17423 0.81392 0.74869 0.39227 0.92407 0.90074 0.82758 -0.16925 -0.29319 0.23391 1.17441 0.81388 0.76860 0.31736 0.89410 0.85044 0.79760 0.19820 0.02485 0.20613 1.17437 0.81381 0.75173 0.63551 0.92567 0.96683 0.71514 0.03453 0.21459 0.20221 1.17442 0.81365 0.77047 0.37294 0.90816 0.81030 0.81688 -0.04658 0.02830 0.19510 1.17411 0.81396 0.73314 0.43837 0.89298 0.87661 0.91549 -0.12075 -0.11060 0.26241 1.17435 0.81385 0.75859 0.40655 0.84941 0.94101 0.79977 0.06860 0.01226 0.22624 1.17442 0.81404 0.76649 0.34287 0.84151 0.94308 0.77776 -0.11111 -0.22774 0.19107 1.17420 0.81400 0.73734 0.57723 0.90093 0.93420 0.83526 0.14354 0.14754 0.27315 1.17438 0.81397 0.74987 0.59399 0.92714 0.93598 0.74865 0.12355 0.14546 0.23930 1.17429 0.81405 0.74384 0.55082 0.92731 0.90605 0.80611 0.10448 0.09785 0.27447 1.17432 0.81426 0.73430 0.63305 0.87957 0.84181 0.90976 0.15526 0.11370 0.11731 1.17433 0.81426 0.73450 0.63523 0.92333 0.79732 0.91048 0.18090 0.09028 0.11535 1.17437 0.81405 0.74972 0.55976 0.91891 0.93283 0.76878 0.06249 0.13728 0.24834 1.17439 0.81399 0.75387 0.54724 0.92924 0.92667 0.75534 0.03045 0.17857 0.23947 1.17441 0.81415 0.75355 0.53156 0.93750 0.90900 0.75746 0.15543 -0.02430 0.24800 1.17441 0.81415 0.75467 0.53121 0.91621 0.93287 0.75765 -0.00288 0.09906 0.24935 1.17425 0.81437 0.72602 0.68521 0.92749 0.91313 0.86853 0.22774 0.20098 0.12612 1.17424 0.81437 0.72583 0.68694 0.93225 0.91439 0.86375 0.23459 0.19684 0.11971 1.17455 0.81358 0.77908 0.34468 0.82029 0.92064 0.79546 0.23338 0.16981 0.21116 0.50784 0.22654 0.50790 0.22707 0.50554 0.18789 0.51105 0.20957 0.51440 0.23990 0.51704 0.24513 0.51571 0.25857 0.51558 0.26738 0.51581 0.26904 0.51521 0.25191 0.51561 0.25131 0.51385 0.23385 0.51611 0.25660 0.51603 0.25624 0.51085 0.26609 0.51043 0.24756 0.50843 0.26923 0.51047 0.23988 0.51105 0.27062 0.50814 0.26557 0.50029 0.23553</matrix>
                  </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="51">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="51">O N N N N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="51">-0.263459 -0.248304 -0.169552 -0.070225 -0.343845 -0.035283 0.004735 0.186470 -0.428536 0.189108 0.343908 0.447031 -0.045570 -0.434378 0.156360 0.124282 -0.050631 0.487616 -0.537402 -0.452292 -0.399267 -0.373360 -0.375986 -0.366523 -0.349229 -0.256762 -0.226696 -0.663835 -0.662911 -0.262636 0.265616 0.265034 0.306572 0.279384 0.245693 0.237827 0.225722 0.217038 0.215151 0.232879 0.233082 0.252291 0.227287 0.227736 0.223062 0.242007 0.222346 0.249653 0.218323 0.226286 0.264183</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">-3.24662818e+00 -2.48683962e+00 1.34133511e-02</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-8.2521 -6.3209 0.0341</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">10.3948</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-112.7541 -191.2569 -180.4796</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">7.5836 -1.0994 -0.5693</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">48.7427 -29.7600 -18.9828 7.5836 -1.0994 -0.5693</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-245.5785 -170.4758 7.7034 0.4024 -61.1679 5.5276 6.7244 17.9843 5.2992 2.8440</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-15409.5976 -4828.8651 -367.8221 -86.0979 -156.4310 -73.2240 -5.0732 -40.9391 9.8676 -3637.9565 -3407.7397 -818.1130 -4.7436 -25.5008 -11.5999</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">-1274.4359358</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">5.991E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.753E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">36.2390349,-22.1258116,-14.1132233,5.6381923,-0.8173896,-0.4232827</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C24H21N5O1)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-3.2466282 -2.4868396 0.0134134</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.35852658"
                        y3="1.27218365"
                        z3="0.12742601">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000015772 0.000026874 -0.000004454</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000001522 -0.000048646 0.000026197</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000050251 -0.000009601 0.000047626</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000002795 -0.000037467 0.000005092</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000000157 -0.000005702 0.000021871</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000008718 -0.000027673 -0.000004709</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000007391 0.000060732 -0.000010374</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000018896 0.000008302 0.000004118</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000002107 0.000011971 -0.000001070</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000011845 -0.000022590 0.000008818</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000007302 -0.000000395 -0.000000260</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000022045 0.000018026 -0.000006375</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000039297 0.000019961 -0.000100234</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">-0.000016860 -0.000025404 0.000006978</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000015965 -0.000032275 0.000007178</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000046637 0.000031556 0.000015702</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000019836 0.000006562 0.000006670</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000041021 0.000009640 -0.000035232</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000006215 0.000009733 0.000005562</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000018949 -0.000011783 0.000002542</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">-0.000007991 0.000001004 0.000010726</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000011934 -0.000026178 -0.000025057</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000025054 0.000036037 -0.000016042</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000000567 -0.000005530 -0.000003600</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000012008 -0.000008894 -0.000000899</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">0.000008197 0.000008587 -0.000000281</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">-0.000008979 -0.000011814 -0.000000750</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">0.000004717 0.000001318 0.000005555</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">0.000005462 -0.000003346 0.000000160</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">0.000000092 0.000019493 0.000009351</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000084 0.000005529 0.000002542</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">-0.000005249 0.000008816 0.000006641</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000015361 0.000000797 -0.000002672</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">0.000001882 0.000002724 -0.000002201</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000003506 -0.000000765 -0.000002283</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000017332 -0.000006678 0.000002797</array>
                     </property>
                     <property dictRef="cc:force">
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                  <bond atomRefs2="a24 a26" order="S"/>
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               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">374.2896999999997</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C24H21N5O/c1-3-28(4-2)17-10-9-15-11-18-22(30-21(15)12-17)19(13-25)23(26)29-14-16-7-5-6-8-20(16)27-24(18)29/h5-12,26H,3-4,14H2,1-2H3">
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      </module>
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                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2063</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000103368</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">29-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">
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               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">147</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C24H21N5O)]</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"
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                        x3="0.03787"
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                        id="a40"
                        x3="-5.83507"
                        y3="1.35263"
                        z3="0.96229"/>
                  <atom elementType="H"
                        id="a41"
                        x3="7.0001"
                        y3="0.43676"
                        z3="-0.18301"/>
                  <atom elementType="H"
                        id="a42"
                        x3="4.06019"
                        y3="-3.61885"
                        z3="0.01766"/>
                  <atom elementType="H"
                        id="a43"
                        x3="8.03892"
                        y3="-1.84422"
                        z3="-0.17705"/>
                  <atom elementType="H"
                        id="a44"
                        x3="6.57518"
                        y3="-3.8899"
                        z3="-0.07659"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-7.46075"
                        y3="-1.76033"
                        z3="-1.6855"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.02998"
                        y3="-2.80997"
                        z3="-1.49403"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-7.62667"
                        y3="-3.35877"
                        z3="-0.90133"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-5.4954"
                        y3="1.35739"
                        z3="-1.59688"/>
                  <atom elementType="H"
                        id="a49"
                        x3="-7.13225"
                        y3="0.66777"
                        z3="-1.78074"/>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.92229"
                        y3="2.29709"
                        z3="-1.07334"/>
                  <atom elementType="H"
                        id="a51"
                        x3="2.51816"
                        y3="4.28109"
                        z3="-0.07734"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a1 a10" order="S"/>
                  <bond atomRefs2="a2 a9" order="S"/>
                  <bond atomRefs2="a2 a13" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a23" order="S"/>
                  <bond atomRefs2="a3 a22" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a17" order="S"/>
                  <bond atomRefs2="a4 a7" order="S"/>
                  <bond atomRefs2="a5 a13" order="S"/>
                  <bond atomRefs2="a5 a51" order="S"/>
                  <bond atomRefs2="a6 a30" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a14" order="S"/>
                  <bond atomRefs2="a9 a11" order="S"/>
                  <bond atomRefs2="a9 a32" order="S"/>
                  <bond atomRefs2="a9 a31" order="S"/>
                  <bond atomRefs2="a10 a16" order="S"/>
                  <bond atomRefs2="a11 a17" order="S"/>
                  <bond atomRefs2="a11 a24" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a15" order="S"/>
                  <bond atomRefs2="a12 a20" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a16 a30" order="S"/>
                  <bond atomRefs2="a17 a25" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a34" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a35" order="S"/>
                  <bond atomRefs2="a21 a36" order="S"/>
                  <bond atomRefs2="a22 a28" order="S"/>
                  <bond atomRefs2="a22 a37" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a29" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
               </bondArray>
               <formula concise="C 24 H 21 N 5 O 1"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">374.2896999999997</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/C24H21N5O/c1-3-28(4-2)17-10-9-15-11-18-22(30-21(15)12-17)19(13-25)23(26)29-14-16-7-5-6-8-20(16)27-24(18)29/h5-12,26H,3-4,14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,22,23,26,27,24,25,20,21,14,19,30,9,12,11,18,8,16,17,15,10,13,7,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.1,26.2,27.2/rA:51ONNN2N2N1C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3CCC2HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s7;s2;s1s8;s9;;s2s5;s8s12;s1s12;s10s13;s4s11;s3;s15s18;s12;s18s20;s3;s3;s11;s17;s24;s25s26;s22;s23;s6s16;s9;s9;s14;s19;s20;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s5;/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-32679.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=000103368-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">000103368</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">15.9949146 14.0030740 14.0030740 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="51">0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="51">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000102 0.000024 0.016144 0.004227</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">-4.945063e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2620.8305696086</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">342</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">804</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">342</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">104</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">104</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">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">51</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">51</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.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C24H21N5O</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.142436"
                                 y3="1.332687"
                                 z3="-0.160842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a2"
                                 x3="-3.060771"
                                 y3="1.035187"
                                 z3="0.021828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a3"
                                 x3="5.603016"
                                 y3="-0.530631"
                                 z3="-0.395743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a4"
                                 x3="-2.88533"
                                 y3="-1.383144"
                                 z3="-0.019223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-3.294761"
                                 y3="3.360292"
                                 z3="0.064267">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="0.121371"
                                 y3="4.765785"
                                 z3="-0.070109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.339157"
                                 y3="-0.175459"
                                 z3="-0.027786">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-0.866062"
                                 y3="-0.087115"
                                 z3="-0.092969">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-4.555549"
                                 y3="1.036124"
                                 z3="0.095254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-0.251619"
                                 y3="1.214851"
                                 z3="-0.10224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.143718"
                                 y3="-0.36345"
                                 z3="0.099698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.359277"
                                 y3="-1.120132"
                                 z3="-0.203015">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.470889"
                                 y3="2.330242"
                                 z3="0.011544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.067343"
                                 y3="-1.228074"
                                 z3="-0.143109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="1.954995"
                                 y3="0.180048"
                                 z3="-0.209422">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.992709"
                                 y3="2.390353"
                                 z3="-0.054485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.292523"
                                 y3="-1.50341"
                                 z3="0.043302">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="4.226571"
                                 y3="-0.717144"
                                 z3="-0.312406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.330685"
                                 y3="0.400379"
                                 z3="-0.256594">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.262469"
                                 y3="-2.222981"
                                 z3="-0.249013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.64557"
                                 y3="-2.039442"
                                 z3="-0.296742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="6.533352"
                                 y3="-1.683641"
                                 z3="-0.425987">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="6.191204"
                                 y3="0.830163"
                                 z3="-0.356063">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.540695"
                                 y3="-0.541078"
                                 z3="0.161293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-4.860127"
                                 y3="-2.804681"
                                 z3="0.04963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-7.10383"
                                 y3="-1.838847"
                                 z3="0.167737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-6.257946"
                                 y3="-2.973043"
                                 z3="0.111599">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="6.827519"
                                 y3="-2.304645"
                                 z3="0.960506">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="6.28021"
                                 y3="1.446687"
                                 z3="1.06035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-0.372028"
                                 y3="3.672951"
                                 z3="-0.063828">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-4.934136"
                                 y3="1.635005"
                                 z3="-0.754971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-4.847664"
                                 y3="1.60396"
                                 z3="0.99942">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-0.568044"
                                 y3="-2.200932"
                                 z3="-0.134188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="3.680634"
                                 y3="1.433707"
                                 z3="-0.249413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.851904"
                                 y3="-3.238907"
                                 z3="-0.241445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="4.287661"
                                 y3="-2.922355"
                                 z3="-0.320667">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="6.135172"
                                 y3="-2.455195"
                                 z3="-1.111243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="7.478272"
                                 y3="-1.331294"
                                 z3="-0.877009">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="7.204138"
                                 y3="0.763787"
                                 z3="-0.791639">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.611482"
                                 y3="1.49537"
                                 z3="-1.023447">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-7.196483"
                                 y3="0.337792"
                                 z3="0.204677">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-4.180078"
                                 y3="-3.66131"
                                 z3="0.005233">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-8.19108"
                                 y3="-1.962795"
                                 z3="0.21587">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.688746"
                                 y3="-3.980341"
                                 z3="0.116142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="7.312886"
                                 y3="-1.572782"
                                 z3="1.629061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="5.901518"
                                 y3="-2.650735"
                                 z3="1.451324">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="7.504905"
                                 y3="-3.171515"
                                 z3="0.851467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="5.287211"
                                 y3="1.505995"
                                 z3="1.537705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="6.938149"
                                 y3="0.848966"
                                 z3="1.714807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="6.69251"
                                 y3="2.470482"
                                 z3="1.001002">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-2.79032"
                                 y3="4.26725"
                                 z3="0.053381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a1 a10" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a13" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a23" order="S"/>
                           <bond atomRefs2="a3 a22" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a17" order="S"/>
                           <bond atomRefs2="a4 a7" order="S"/>
                           <bond atomRefs2="a5 a13" order="S"/>
                           <bond atomRefs2="a5 a51" order="S"/>
                           <bond atomRefs2="a6 a30" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a14" order="S"/>
                           <bond atomRefs2="a9 a11" order="S"/>
                           <bond atomRefs2="a9 a32" order="S"/>
                           <bond atomRefs2="a9 a31" order="S"/>
                           <bond atomRefs2="a10 a16" order="S"/>
                           <bond atomRefs2="a11 a17" order="S"/>
                           <bond atomRefs2="a11 a24" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a15" order="S"/>
                           <bond atomRefs2="a12 a20" order="S"/>
                           <bond atomRefs2="a13 a16" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a19" order="S"/>
                           <bond atomRefs2="a16 a30" order="S"/>
                           <bond atomRefs2="a17 a25" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a34" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a35" order="S"/>
                           <bond atomRefs2="a21 a36" order="S"/>
                           <bond atomRefs2="a22 a28" order="S"/>
                           <bond atomRefs2="a22 a37" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a29" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a23 a39" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a41" order="S"/>
                           <bond atomRefs2="a25 a27" order="S"/>
                           <bond atomRefs2="a25 a42" order="S"/>
                           <bond atomRefs2="a26 a27" order="S"/>
                           <bond atomRefs2="a26 a43" order="S"/>
                           <bond atomRefs2="a27 a44" order="S"/>
                           <bond atomRefs2="a28 a47" order="S"/>
                           <bond atomRefs2="a28 a45" order="S"/>
                           <bond atomRefs2="a28 a46" order="S"/>
                           <bond atomRefs2="a29 a50" order="S"/>
                           <bond atomRefs2="a29 a49" order="S"/>
                           <bond atomRefs2="a29 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 24 H 21 N 5 O 1"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">374.2896999999997</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C24H21N5O/c1-3-28(4-2)17-10-9-15-11-18-22(30-21(15)12-17)19(13-25)23(26)29-14-16-7-5-6-8-20(16)27-24(18)29/h5-12,26H,3-4,14H2,1-2H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,22,23,26,27,24,25,20,21,14,19,30,9,12,11,18,8,16,17,15,10,13,7,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.1,26.2,27.2/rA:51ONNN2N2N1C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3CCC2HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s7;s2;s1s8;s9;;s2s5;s8s12;s1s12;s10s13;s4s11;s3;s15s18;s12;s18s20;s3;s3;s11;s17;s24;s25s26;s22;s23;s6s16;s9;s9;s14;s19;s20;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3140091 0.0712195 0.0587937</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= 24753 NPrTT= 127953 LenC2= 18765 LenP2D= 57050.</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= 342 RedAO= T EigKep= 3.45D-04 NBF= 342</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342</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= 316 317 318 318 318 MxSgAt= 51 MxSgA2= 51.</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">-1273.96740509709</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1273.99947650082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.032071403728</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1273.92805737736</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.071419123457</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1272.18723641028</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.740820967077</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1272.18730356844</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000067158156</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1269.66654691364</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.520756654798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1270.01767827823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.351131364592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1256.30877139909</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">13.708906879147</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1273.54126447160</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-17.232493072515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1273.84459268731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.303328215704</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1274.35981116184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.515218474533</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1274.37477685774</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.014965695898</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1274.42610356911</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.051326711367</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1274.43271503506</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006611465955</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1274.43521987244</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002504837376</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1274.43585551049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000635638053</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1274.43592138460</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000065874111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1274.43592700421</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005619606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1274.43592881101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001806799</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1274.43592911943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000308429</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1274.43592921637</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000096940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1274.43592922128</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1274.43592922166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1274.43592922179</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000134</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1274.43592922188</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">-1274.43592922</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">25</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.268091455674e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-8.204679407072e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">3.041321452568e+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=      374212 IEndB=      374212 NGot=   402653184 MDV=   402412919</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402412919 LenY=   402295514</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=    51.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     52 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=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=1</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= 402652328 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= 620000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 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 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 0 Test12= 2.48D-14 1.00D-09 XBig12= 3.95D+03 4.91D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 153 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 1 Test12= 2.48D-14 1.00D-09 XBig12= 7.52D+02 4.72D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 2 Test12= 2.48D-14 1.00D-09 XBig12= 4.36D+00 1.39D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">153 vectors produced by pass 3 Test12= 2.48D-14 1.00D-09 XBig12= 3.89D-03 4.98D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">117 vectors produced by pass 4 Test12= 2.48D-14 1.00D-09 XBig12= 1.27D-06 1.24D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">25 vectors produced by pass 5 Test12= 2.48D-14 1.00D-09 XBig12= 1.28D-10 1.17D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 2.48D-14 1.00D-09 XBig12= 1.85D-14 1.49D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 6.39D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 756 with 156 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 412.07 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">709.538 -16.410 390.425 -11.055 3.209 136.243</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">1438.034 -152.232 969.522 -49.561 16.454 217.364</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">PT12590.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-07-30T00:25:12.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="104">-18.84537 -14.05298 -14.05286 -14.00628 -13.98416 -13.97105 -10.00654 -9.99736 -9.98962 -9.98836 -9.98173 -9.96110 -9.95876 -9.94422 -9.94281 -9.94270 -9.93874 -9.93676 -9.93633 -9.93386 -9.93314 -9.92690 -9.92497 -9.91394 -9.91191 -9.90829 -9.90297 -9.90258 -9.90197 -9.89810 -1.03094 -0.92031 -0.89747 -0.85278 -0.82713 -0.80647 -0.79451 -0.79012 -0.76580 -0.74511 -0.72768 -0.71172 -0.70450 -0.69525 -0.67927 -0.66525 -0.63363 -0.62149 -0.61378 -0.59947 -0.59640 -0.58158 -0.56741 -0.55142 -0.53748 -0.51856 -0.50874 -0.50068 -0.49222 -0.46850 -0.46587 -0.45856 -0.44849 -0.43366 -0.43279 -0.42576 -0.42150 -0.41878 -0.41399 -0.41239 -0.40786 -0.40073 -0.39681 -0.38990 -0.38507 -0.37994 -0.37062 -0.36676 -0.36361 -0.36086 -0.35791 -0.35166 -0.34818 -0.34301 -0.33854 -0.33526 -0.32118 -0.32046 -0.31464 -0.30890 -0.30452 -0.30289 -0.29342 -0.29003 -0.28977 -0.27877 -0.24865 -0.23774 -0.21840 -0.21456 -0.21051 -0.20921 -0.18789 -0.17057</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="238">-0.11346 -0.07229 -0.05418 -0.04132 -0.03422 -0.01378 -0.01167 0.00272 0.04008 0.04697 0.05519 0.06183 0.06899 0.07853 0.08038 0.08447 0.09373 0.09691 0.09919 0.10204 0.10487 0.10865 0.10924 0.11490 0.11725 0.12341 0.12976 0.13287 0.13958 0.14207 0.14460 0.15075 0.15378 0.15624 0.15944 0.16654 0.17113 0.17423 0.18020 0.18606 0.18877 0.19471 0.20017 0.20311 0.21002 0.21398 0.21516 0.21945 0.22132 0.22176 0.22357 0.22655 0.23272 0.24120 0.24297 0.24854 0.25276 0.25416 0.26174 0.26468 0.27162 0.27179 0.27570 0.28212 0.29039 0.29381 0.29440 0.30127 0.30251 0.30810 0.31065 0.31533 0.31638 0.31985 0.32893 0.33641 0.33919 0.34010 0.34304 0.34609 0.34786 0.35488 0.36000 0.36628 0.36814 0.37390 0.37552 0.37900 0.38537 0.38676 0.39004 0.39392 0.39695 0.40436 0.40858 0.41091 0.41688 0.41795 0.42195 0.42340 0.42702 0.43302 0.43678 0.44245 0.44450 0.45348 0.45810 0.46023 0.46636 0.47315 0.47936 0.48851 0.49937 0.50244 0.50893 0.51930 0.52522 0.52818 0.53563 0.54366 0.56514 0.56783 0.57781 0.58069 0.58845 0.59360 0.59544 0.61137 0.61987 0.62926 0.63876 0.64268 0.64565 0.64922 0.67061 0.68204 0.68989 0.69208 0.69670 0.69863 0.72169 0.73388 0.74326 0.77485 0.77914 0.78357 0.80290 0.82627 0.83650 0.84308 0.85262 0.86138 0.87431 0.89268 0.90567 0.91650 0.92621 0.94121 0.94742 0.95919 0.96332 0.97024 0.97231 0.97513 0.99104 0.99657 1.01028 1.02057 1.02882 1.03506 1.04584 1.04900 1.05834 1.07032 1.07937 1.08718 1.09390 1.10594 1.10795 1.11479 1.11874 1.12124 1.12992 1.14094 1.14414 1.16002 1.17317 1.19029 1.19414 1.20258 1.21623 1.22316 1.22916 1.25475 1.29649 1.31634 1.35345 1.37480 1.40250 1.42982 1.44316 1.47002 1.47784 1.51243 1.53923 1.56149 1.59808 1.77432 22.26405 22.37046 22.41614 22.48790 22.51563 22.52090 22.54137 22.54775 22.57512 22.58692 22.59092 22.59929 22.62401 22.62597 22.63202 22.64377 22.68398 22.68807 22.69830 22.74082 22.74951 22.77356 22.78590 22.79505 31.50068 31.51316 31.53817 31.56286 31.60294 41.52210</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="51">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="51">O N N N N N C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="51">-0.263468 -0.248332 -0.169538 -0.070172 -0.343845 -0.035307 0.004781 0.186440 -0.428547 0.189111 0.343858 0.447006 -0.045540 -0.434408 0.156426 0.124233 -0.050686 0.487583 -0.537414 -0.452304 -0.399207 -0.373349 -0.376035 -0.366496 -0.349176 -0.256762 -0.226697 -0.663820 -0.662902 -0.262587 0.265621 0.265037 0.306572 0.279391 0.245698 0.237802 0.225711 0.217040 0.215160 0.232888 0.233081 0.252279 0.227288 0.227738 0.223056 0.242002 0.222342 0.249656 0.218322 0.226288 0.264183</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="30">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="30">O N N N N N C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="30">-0.263468 -0.248332 -0.169538 -0.070172 -0.079662 -0.035307 0.004781 0.186440 0.102110 0.189111 0.343858 0.447006 -0.045540 -0.127836 0.156426 0.124233 -0.050686 0.487583 -0.258023 -0.206606 -0.161405 0.069402 0.072013 -0.133416 -0.096897 -0.029474 0.001041 0.023580 0.031364 -0.262587</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">3.29393410e+00 -2.42380003e+00 -2.14696948e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">7.09537734e+02 -1.64104580e+01 3.90425060e+02 -1.10552914e+01 3.20923875e+00 1.36242724e+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">-4.3452 -0.0008 -0.0004 0.0007 3.0761 6.2510 20.9890 31.3235 35.1132</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="147">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="147">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="147">20.9293 31.2893 35.1080 55.4532 61.6238 75.5148 88.9461 96.4736 108.3308 111.4338 116.9998 153.2378 168.3453 191.4308 198.4128 204.8006 213.6280 235.1892 247.7653 270.9050 273.5749 285.4184 308.4001 313.3948 356.0820 361.4966 384.1921 409.1290 424.6118 438.8805 445.5160 451.3536 473.9822 486.2817 507.4058 522.0732 530.8745 552.2804 554.1731 573.4643 598.1270 604.5213 626.1437 629.1573 646.5879 652.7324 686.9750 690.2449 727.6423 732.3719 742.3564 754.0907 773.4599 774.4757 779.8470 784.4778 801.9982 803.4020 811.9019 851.3564 865.6253 873.4369 877.9962 917.3479 931.1455 937.9793 945.9444 946.4579 967.5456 983.6572 1002.7983 1017.8248 1022.9314 1029.6746 1066.5013 1077.7807 1084.8463 1093.3847 1100.7744 1114.6911 1122.1913 1152.9006 1158.5913 1168.4218 1189.2111 1196.6772 1198.3148 1206.1420 1235.2978 1236.6193 1261.0406 1268.9110 1284.2295 1288.2807 1299.0922 1326.8023 1339.6936 1346.2480 1354.6721 1370.5480 1384.8625 1387.9129 1390.1128 1394.6476 1408.3231 1425.9971 1449.3827 1463.0453 1467.0852 1472.1962 1476.3798 1480.7285 1487.3095 1488.0987 1492.5885 1506.2156 1516.2625 1522.9268 1531.3035 1548.4408 1582.0890 1588.9088 1600.0841 1618.8452 1654.6625 2157.8853 2983.3972 2990.3890 2992.6335 2997.4864 3000.5302 3020.8993 3050.2306 3057.1273 3086.5423 3089.6635 3097.5728 3101.8602 3116.2432 3133.1777 3138.8466 3152.0871 3161.8927 3166.8157 3180.3514 3191.1487 3369.7689</array>
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                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a23 a39" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a41" order="S"/>
                  <bond atomRefs2="a25 a27" order="S"/>
                  <bond atomRefs2="a25 a42" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a43" order="S"/>
                  <bond atomRefs2="a27 a44" order="S"/>
                  <bond atomRefs2="a28 a47" order="S"/>
                  <bond atomRefs2="a28 a45" order="S"/>
                  <bond atomRefs2="a28 a46" order="S"/>
                  <bond atomRefs2="a29 a50" order="S"/>
                  <bond atomRefs2="a29 a49" order="S"/>
                  <bond atomRefs2="a29 a48" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">374.2896999999997</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C24H21N5O/c1-3-28(4-2)17-10-9-15-11-18-22(30-21(15)12-17)19(13-25)23(26)29-14-16-7-5-6-8-20(16)27-24(18)29/h5-12,26H,3-4,14H2,1-2H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:28,29,22,23,26,27,24,25,20,21,14,19,30,9,12,11,18,8,16,17,15,10,13,7,6,5,4,3,2,1/E:(1,2)(3,4)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.1,26.2,27.2/rA:51ONNN2N2N1C3C3CC3C3C3C3C3C3C3C3C3C3C3C3CCC3C3C3C3CCC2HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s4;s7;s2;s1s8;s9;;s2s5;s8s12;s1s12;s10s13;s4s11;s3;s15s18;s12;s18s20;s3;s3;s11;s17;s24;s25s26;s22;s23;s6s16;s9;s9;s14;s19;s20;s21;s22;s22;s23;s23;s24;s25;s26;s27;s28;s28;s28;s29;s29;s29;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
