<?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-KIMIK2131</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000066000</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-May-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="1.6725"
                        y3="1.8320"
                        z3="-1.0859"/>
                  <atom elementType="O" id="a2" x3="4.6479" y3="0.6596" z3="2.6849"/>
                  <atom elementType="O"
                        id="a3"
                        x3="8.1920"
                        y3="-2.1414"
                        z3="-0.0102"/>
                  <atom elementType="O"
                        id="a4"
                        x3="6.1195"
                        y3="-2.8124"
                        z3="-0.6699"/>
                  <atom elementType="N" id="a5" x3="3.9413" y3="1.6489" z3="0.6851"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-8.2718"
                        y3="-1.8718"
                        z3="-0.3982"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-8.2248"
                        y3="-0.6826"
                        z3="1.6130"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.0411"
                        y3="-0.4103"
                        z3="0.5230"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.9855"
                        y3="1.3543"
                        z3="-0.7265"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.1109"
                        y3="0.3290"
                        z3="-0.8179"/>
                  <atom elementType="C"
                        id="a11"
                        x3="4.5519"
                        y3="0.6719"
                        z3="1.4674"/>
                  <atom elementType="C"
                        id="a12"
                        x3="6.3695"
                        y3="-1.0063"
                        z3="0.9474"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.6499"
                        y3="0.8151"
                        z3="-1.2208"/>
                  <atom elementType="C"
                        id="a14"
                        x3="6.8355"
                        y3="-2.0841"
                        z3="0.0008"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.3802"
                        y3="1.4276"
                        z3="-0.8617"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.0557"
                        y3="0.2105"
                        z3="-1.3701"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.4761"
                        y3="2.2411"
                        z3="-0.1304"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.2365"
                        y3="0.6102"
                        z3="-0.4100"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.3694"
                        y3="-0.1999"
                        z3="-1.1432"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-1.7898"
                        y3="1.8307"
                        z3="0.0963"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.5991"
                        y3="0.1851"
                        z3="-0.1754"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.2483"
                        y3="-0.6243"
                        z3="-1.1080"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.2642"
                        y3="0.5829"
                        z3="0.9846"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-6.2264"
                        y3="-0.6374"
                        z3="0.2791"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.5616"
                        y3="-1.0354"
                        z3="-0.8807"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-5.5776"
                        y3="0.1716"
                        z3="1.2119"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-7.5962"
                        y3="-1.0646"
                        z3="0.5153"/>
                  <atom elementType="H"
                        id="a28"
                        x3="4.2651"
                        y3="-1.1853"
                        z3="0.4836"/>
                  <atom elementType="H"
                        id="a29"
                        x3="4.2394"
                        y3="2.2800"
                        z3="-1.2539"/>
                  <atom elementType="H"
                        id="a30"
                        x3="5.0145"
                        y3="-0.3396"
                        z3="-1.6791"/>
                  <atom elementType="H"
                        id="a31"
                        x3="6.0705"
                        y3="0.8546"
                        z3="-0.9113"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.5062"
                        y3="2.4803"
                        z3="1.0726"/>
                  <atom elementType="H"
                        id="a33"
                        x3="7.1298"
                        y3="-0.2171"
                        z3="1.0005"/>
                  <atom elementType="H"
                        id="a34"
                        x3="6.2923"
                        y3="-1.4516"
                        z3="1.9458"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.3901"
                        y3="-0.0763"
                        z3="-0.6346"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.7305"
                        y3="0.5378"
                        z3="-2.2784"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.5798"
                        y3="-0.4376"
                        z3="-1.9655"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.1329"
                        y3="3.1951"
                        z3="0.2596"/>
                  <atom elementType="H"
                        id="a39"
                        x3="8.5238"
                        y3="-2.8350"
                        z3="-0.6193"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.6652"
                        y3="-1.1687"
                        z3="-1.5362"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.4368"
                        y3="2.5086"
                        z3="0.6461"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.7815"
                        y3="-0.9333"
                        z3="-2.0394"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-3.7894"
                        y3="1.1866"
                        z3="1.7533"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.0216"
                        y3="-1.6574"
                        z3="-1.6408"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.0642"
                        y3="0.4938"
                        z3="2.1286"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-7.8659"
                        y3="-2.2091"
                        z3="-1.2620"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-9.2284"
                        y3="-2.1579"
                        z3="-0.2163"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-9.1706"
                        y3="-1.0799"
                        z3="1.5973"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a39" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a47" order="S"/>
                  <bond atomRefs2="a6 a46" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a48" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
               </bondArray>
               <formula concise="C 20 H 21 N 3 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">346.23169999999976</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/C20H21N3O4/c21-19(22)14-3-1-12(2-4-14)13-5-7-17(8-6-13)27-11-16-9-15(10-18(24)25)20(26)23-16/h1-8,15-16,21,23-24H,9-11,22H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,25,26,19,20,16,17,10,12,13,21,18,24,8,9,15,14,27,11,7,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.2,25.1,26.1/rA:48OO1OO1NNN2CCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s8s9;s2s5s8;s8;s1s9;s3s4s12;s1;s15;s15;;s16s18;s17s18;s18;s21;s21;;s22s24;s23s24;s6s7s24;s8;s9;s10;s10;s5;s12;s12;s13;s13;s16;s17;s3;s19;s20;s22;s23;s25;s26;s6;s6;s7;/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-9597.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=000066000.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000066000</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="48">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="48">0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 12 12 12 13 13 15 15 16 16 17 17 18 18 18 19 20 21 21 22 22 23 23 24 24 24 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">13 15 11 14 39 14 9 11 32 27 46 47 27 48 10 11 12 28 10 13 29 30 31 14 33 34 35 36 16 17 19 37 20 38 19 20 21 40 41 22 23 25 42 26 43 25 26 27 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.4169 1.3725 1.2213 1.3578 0.9809 1.2218 1.4427 1.3926 1.0152 1.3937 1.0123 1.0149 1.3214 1.026 1.5328 1.5174 1.5166 1.0974 1.5252 1.5228 1.0952 1.0945 1.0981 1.5083 1.0971 1.0959 1.0981 1.0963 1.3892 1.3892 1.3949 1.0855 1.3949 1.0863 1.3949 1.3948 1.4465 1.0865 1.0865 1.3951 1.3951 1.3948 1.0867 1.3949 1.0866 1.3948 1.3948 1.4542 1.0845 1.0867</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="84">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">13 14 9 9 11 27 27 46 27 10 10 10 11 11 12 5 5 5 10 10 13 8 8 8 9 9 30 2 2 5 8 8 8 14 14 33 1 1 1 9 9 35 3 3 4 1 1 16 15 15 19 15 15 20 19 19 20 16 16 18 17 17 18 18 18 22 21 21 25 21 21 26 25 25 26 22 22 24 23 23 24 6 6 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 3 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">15 39 11 32 32 46 47 47 48 11 12 28 12 28 28 10 13 29 13 29 29 9 30 31 30 31 31 5 8 8 14 33 34 33 34 34 9 35 36 35 36 36 4 12 12 16 17 17 19 37 37 20 38 38 20 21 21 18 40 40 18 41 41 22 23 23 25 42 42 26 43 43 26 27 27 24 44 44 24 45 45 7 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">116.974 111.8895 113.1383 123.6293 123.2317 123.9119 120.178 115.91 108.2933 102.425 113.2329 109.9626 112.8622 107.34 110.6029 102.6221 111.287 107.7987 112.9354 111.6095 110.2608 103.7813 112.9346 110.1858 113.1299 109.1564 107.6035 126.9785 126.0094 106.9832 112.0756 109.7464 110.6659 109.2867 107.6478 107.2777 108.6623 111.6285 108.9106 108.7642 109.7684 109.0905 123.7695 110.116 126.1145 119.5907 119.5923 120.817 119.588 122.6912 117.7045 119.5908 120.5665 119.8415 119.9936 120.0092 119.9973 120.0051 117.3808 122.5973 120.0055 117.3561 122.6114 120.0282 120.0099 119.9619 120.0143 122.5497 117.4087 120.0198 122.5692 117.3834 119.9919 120.0133 119.9948 120.0121 117.0126 122.9737 120.0001 118.1405 121.8583 118.7718 121.3521 119.8758</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="127">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="127">15 15 15 13 13 39 39 11 11 11 32 32 32 9 9 32 32 46 46 47 47 48 48 11 11 11 12 12 12 28 28 28 10 10 12 12 28 28 10 10 10 11 11 11 28 28 28 5 5 5 13 13 13 29 29 29 5 5 5 10 10 10 29 29 29 8 8 33 33 34 34 1 1 17 17 1 1 16 16 15 15 37 37 15 15 38 38 20 20 21 21 19 19 21 21 19 19 20 20 18 18 23 23 18 18 22 22 21 21 42 42 21 21 43 43 26 26 27 27 25 25 27 27 25 25 26 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="127">1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="127">13 13 13 15 15 14 14 9 9 9 9 9 9 11 11 11 11 27 27 27 27 27 27 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="127">9 35 36 16 17 4 12 10 13 29 10 13 29 2 8 2 8 7 24 7 24 6 24 9 30 31 9 30 31 9 30 31 2 5 2 5 2 5 14 33 34 14 33 34 14 33 34 8 30 31 8 30 31 8 30 31 1 35 36 1 35 36 1 35 36 3 4 3 4 3 4 19 37 19 37 20 38 20 38 18 40 18 40 18 41 18 41 16 40 16 40 17 41 17 41 22 23 22 23 25 42 25 42 26 43 26 43 24 44 24 44 24 45 24 45 22 44 22 44 23 45 23 45 6 7 6 7</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="127">-150.0997 -30.1552 90.3582 -29.9974 150.0704 0.0152 -179.9589 -19.211 101.8422 -137.1325 161.081 -77.8659 43.1594 -179.2709 -1.1472 0.4385 178.5622 -179.974 0.2319 -0.0771 -179.8712 0.1008 179.8981 -31.8203 -154.7059 84.9337 -153.6585 83.456 -36.9045 82.0536 -40.8319 -161.1923 -160.9784 20.8746 -38.8874 142.9656 83.2344 -94.9126 -64.4928 57.1267 175.3336 179.7147 -58.6658 59.5411 59.4457 -178.9348 -60.7279 31.1705 153.9273 -86.3022 -88.7449 34.0119 153.7824 146.3609 -90.8823 28.8882 64.7179 -56.9923 -176.277 179.5221 57.8118 -61.4728 -54.8539 -176.5641 64.1512 150.8807 -29.0927 28.9979 -150.9755 -87.2036 92.823 -179.9447 -1.4494 -0.0134 178.482 179.9368 0.3432 0.0055 -179.5881 0.0113 -178.5409 -178.5585 2.8893 0.0046 -178.1537 179.6012 1.4429 -0.0014 178.4727 179.9593 -1.5667 -0.0066 178.0514 -179.9673 -1.9092 -29.9915 149.9229 149.9692 -30.1165 179.92 -2.0325 0.0056 178.0531 -179.9139 -1.8774 0.0005 178.037 0.0018 179.5599 -178.1443 1.4138 -0.0141 179.5961 -178.1505 1.4597 -0.0154 -179.5461 179.9223 0.3916 0.0215 -179.5738 -179.9162 0.4885 -0.0018 -179.7937 179.9359 0.144</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="127">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">271</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">288</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">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 20910 NPrTT= 107583 LenC2= 14920 LenP2D= 45952.</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= 312 RedAO= T EigKep= 4.75D-04 NBF= 312</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312</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 21 out of a maximum of 271</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="138">0.00094 0.00281 0.00325 0.00369 0.00509 0.00563 0.00934 0.01301 0.01441 0.01726 0.01832 0.01859 0.01918 0.01944 0.01956 0.02146 0.02152 0.02155 0.02157 0.02158 0.02160 0.02164 0.02167 0.02176 0.02183 0.02195 0.02201 0.02222 0.02231 0.02260 0.02270 0.02423 0.02623 0.02870 0.03418 0.03703 0.04038 0.04194 0.04467 0.04555 0.05181 0.05322 0.05494 0.05680 0.05780 0.06349 0.06641 0.07090 0.08217 0.09436 0.11006 0.12446 0.13322 0.13705 0.13779 0.14523 0.15649 0.15901 0.15985 0.15992 0.15993 0.15999 0.16003 0.16006 0.16034 0.16104 0.16395 0.16623 0.18369 0.21138 0.21791 0.21927 0.22004 0.22123 0.22900 0.23032 0.23373 0.24050 0.24472 0.24822 0.24942 0.24995 0.25016 0.25030 0.25211 0.25249 0.27756 0.28268 0.29634 0.29969 0.30142 0.30737 0.31361 0.32968 0.33819 0.33914 0.33948 0.34013 0.34094 0.34160 0.34222 0.34309 0.35165 0.35199 0.35213 0.35220 0.35242 0.35250 0.35408 0.35554 0.37294 0.37955 0.39603 0.40775 0.42201 0.42328 0.43053 0.43388 0.43699 0.44759 0.45103 0.45189 0.45626 0.46166 0.46388 0.46434 0.46484 0.46706 0.46905 0.47692 0.48404 0.49593 0.51195 0.52076 0.53030 0.63075 0.91703 0.94509</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-5.80383277D-08.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="3">1 2 3</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="3">0.00085878 0.00000117 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000097 0.00000004 0.00000004</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="261">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 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</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">0.000064 0.000010 0.006684 0.000859</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">-1.336806e-07</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="50">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="50">1 1 2 3 3 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 9 10 10 12 12 12 13 13 15 15 16 16 17 17 18 18 18 19 20 21 21 22 22 23 23 24 24 24 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="50">13 15 11 14 39 14 9 11 32 27 46 47 27 48 10 11 12 28 10 13 29 30 31 14 33 34 35 36 16 17 19 37 20 38 19 20 21 40 41 22 23 25 42 26 43 25 26 27 44 45</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="50">1.471 1.4068 1.2614 1.4006 0.9959 1.2523 1.4743 1.3859 1.0209 1.4006 1.0172 1.0177 1.3202 1.0412 1.5505 1.5457 1.5343 1.1084 1.5619 1.5365 1.1055 1.1023 1.105 1.5143 1.1062 1.1085 1.1093 1.1094 1.416 1.4162 1.411 1.094 1.4047 1.0943 1.4197 1.4253 1.4887 1.0956 1.0953 1.4219 1.4247 1.4094 1.0958 1.4055 1.0958 1.4194 1.4188 1.4994 1.0966 1.0941</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="50">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="84">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="84">13 14 9 9 11 27 27 46 27 10 10 10 11 11 12 5 5 5 10 10 13 8 8 8 9 9 30 2 2 5 8 8 8 14 14 33 1 1 1 9 9 35 3 3 4 1 1 16 15 15 19 15 15 20 19 19 20 16 16 18 17 17 18 18 18 22 21 21 25 21 21 26 25 25 26 22 22 24 23 23 24 6 6 7</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="84">1 3 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="84">15 39 11 32 32 46 47 47 48 11 12 28 12 28 28 10 13 29 13 29 29 9 30 31 30 31 31 5 8 8 14 33 34 33 34 34 9 35 36 35 36 36 4 12 12 16 17 17 19 37 37 20 38 38 20 21 21 18 40 40 18 41 41 22 23 23 25 42 42 26 43 43 26 27 27 24 44 44 24 45 45 7 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="84">117.9437 109.3175 115.0516 122.1054 122.2932 121.5233 120.0526 117.8502 113.4264 104.2353 116.2957 109.7248 111.3145 107.0009 107.898 102.5941 112.0424 110.0898 112.792 111.6596 107.6659 104.9965 112.4202 109.9685 112.4783 109.1976 107.746 126.5411 126.3368 107.1165 112.3723 111.6879 109.2047 108.8415 108.8078 105.6738 105.8503 110.205 110.0363 110.9097 110.3209 109.4706 121.9352 111.1888 126.8749 124.4183 115.6648 119.9169 119.3836 121.321 119.2906 119.8861 118.8858 121.2244 117.4615 121.3176 121.2209 121.8507 118.6271 119.4936 121.5013 118.887 119.5841 121.1469 121.3051 117.5472 121.2362 119.5672 119.1466 121.3119 119.5405 119.1186 118.3034 122.8746 118.8212 120.7699 118.4958 120.6473 120.823 121.5354 117.6414 125.7215 115.8388 118.4396</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="84">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="126">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="126">15 15 15 13 13 39 39 11 11 11 32 32 32 9 9 32 32 46 46 47 47 48 48 11 11 11 12 12 12 28 28 28 10 10 12 12 28 28 10 10 10 11 11 11 28 28 28 5 5 5 13 13 13 29 29 29 5 5 5 10 10 10 29 29 29 8 8 33 33 34 34 1 1 17 17 1 1 16 16 15 15 37 37 15 15 38 38 20 20 21 21 19 19 21 21 19 19 20 20 18 18 23 23 18 18 22 22 21 21 42 42 21 21 43 43 26 26 27 27 25 25 27 27 25 25 26</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="126">1 1 1 1 1 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="126">13 13 13 15 15 14 14 9 9 9 9 9 9 11 11 11 11 27 27 27 27 27 27 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="126">9 35 36 16 17 4 12 10 13 29 10 13 29 2 8 2 8 7 24 7 24 6 24 9 30 31 9 30 31 9 30 31 2 5 2 5 2 5 14 33 34 14 33 34 14 33 34 8 30 31 8 30 31 8 30 31 1 35 36 1 35 36 1 35 36 3 4 3 4 3 4 19 37 19 37 20 38 20 38 18 40 18 40 18 41 18 41 16 40 16 40 17 41 17 41 22 23 22 23 25 42 25 42 26 43 26 43 24 44 24 44 24 45 24 45 22 44 22 44 23 45 23 45 6 7 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="126">179.8899 -60.122 60.6936 1.2289 -178.6829 -0.9924 178.6498 -15.0618 106.1831 -134.0355 173.2633 -65.4917 54.2897 -178.9354 0.2464 -7.2779 171.9039 -168.4429 11.7024 2.6827 -177.172 2.0348 -178.1139 -23.4544 -146.0498 93.9025 -146.3866 91.018 -29.0297 90.8391 -31.7563 -151.8041 -165.919 14.8971 -39.7917 141.0243 77.8705 -101.3135 -73.7167 48.9357 165.4491 167.1248 -70.2228 46.2906 50.0068 172.6592 -70.8274 23.1909 145.7487 -94.6902 -97.5391 25.0187 144.5798 141.0583 -96.3839 23.1772 63.2537 -56.2722 -177.738 178.4228 58.8969 -62.5689 -57.9359 -177.4617 61.0725 173.2236 -7.156 48.9801 -131.3996 -65.7142 113.9062 -179.9152 0.89 -0.0069 -179.2016 179.9233 0.6195 0.0071 -179.2966 0.0434 -177.9982 179.2547 1.213 -0.0436 -178.1232 179.2435 1.1639 -0.0771 177.948 179.9112 -2.0637 0.0771 178.1435 -179.9113 -1.8448 -31.8936 148.4176 148.0943 -31.5945 179.6137 -2.9793 -0.6862 176.7208 -179.7923 -1.7679 0.5081 178.5325 0.0685 176.698 -177.3492 -0.7197 0.2922 -179.8516 -177.7404 2.1158 0.7327 -175.8241 -179.5887 3.8545 -0.9107 179.2277 179.3974 -0.4642 19.8353 -160.0305 -160.4877</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="126">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="1.6725"
                                 y3="1.8320"
                                 z3="-1.0859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="4.6479" y3="0.6596" z3="2.6849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="8.1920"
                                 y3="-2.1414"
                                 z3="-0.0102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="6.1195"
                                 y3="-2.8124"
                                 z3="-0.6699">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N" id="a5" x3="3.9413" y3="1.6489" z3="0.6851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-8.2718"
                                 y3="-1.8718"
                                 z3="-0.3982">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-8.2248"
                                 y3="-0.6826"
                                 z3="1.6130">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.0411"
                                 y3="-0.4103"
                                 z3="0.5230">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.9855"
                                 y3="1.3543"
                                 z3="-0.7265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.1109"
                                 y3="0.3290"
                                 z3="-0.8179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="4.5519"
                                 y3="0.6719"
                                 z3="1.4674">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="6.3695"
                                 y3="-1.0063"
                                 z3="0.9474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.6499"
                                 y3="0.8151"
                                 z3="-1.2208">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="6.8355"
                                 y3="-2.0841"
                                 z3="0.0008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.3802"
                                 y3="1.4276"
                                 z3="-0.8617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.0557"
                                 y3="0.2105"
                                 z3="-1.3701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.4761"
                                 y3="2.2411"
                                 z3="-0.1304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.2365"
                                 y3="0.6102"
                                 z3="-0.4100">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.3694"
                                 y3="-0.1999"
                                 z3="-1.1432">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-1.7898"
                                 y3="1.8307"
                                 z3="0.0963">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.5991"
                                 y3="0.1851"
                                 z3="-0.1754">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.2483"
                                 y3="-0.6243"
                                 z3="-1.1080">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.2642"
                                 y3="0.5829"
                                 z3="0.9846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.2264"
                                 y3="-0.6374"
                                 z3="0.2791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.5616"
                                 y3="-1.0354"
                                 z3="-0.8807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-5.5776"
                                 y3="0.1716"
                                 z3="1.2119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-7.5962"
                                 y3="-1.0646"
                                 z3="0.5153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="4.2651"
                                 y3="-1.1853"
                                 z3="0.4836">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 y3="2.2800"
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="5.0145"
                                 y3="-0.3396"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="6.0705"
                                 y3="0.8546"
                                 z3="-0.9113">
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                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.5062"
                                 y3="2.4803"
                                 z3="1.0726">
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                           <atom elementType="H"
                                 id="a33"
                                 x3="7.1298"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a34"
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                                 y3="-1.4516"
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                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.3901"
                                 y3="-0.0763"
                                 z3="-0.6346">
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                           </atom>
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                                 y3="0.5378"
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                                 z3="-1.9655">
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                           <atom elementType="H"
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                                 x3="-0.1329"
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                           <atom elementType="H"
                                 id="a39"
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                                 y3="-2.8350"
                                 z3="-0.6193">
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                           <atom elementType="H"
                                 id="a40"
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                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.7815"
                                 y3="-0.9333"
                                 z3="-2.0394">
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                           <atom elementType="H"
                                 id="a43"
                                 x3="-3.7894"
                                 y3="1.1866"
                                 z3="1.7533">
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                                 id="a44"
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.0642"
                                 y3="0.4938"
                                 z3="2.1286">
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-7.8659"
                                 y3="-2.2091"
                                 z3="-1.2620">
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-9.2284"
                                 y3="-2.1579"
                                 z3="-0.2163">
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-9.1706"
                                 y3="-1.0799"
                                 z3="1.5973">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a39" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a47" order="S"/>
                           <bond atomRefs2="a6 a46" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a48" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 21 N 3 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.23169999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H21N3O4/c21-19(22)14-3-1-12(2-4-14)13-5-7-17(8-6-13)27-11-16-9-15(10-18(24)25)20(26)23-16/h1-8,15-16,21,23-24H,9-11,22H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,25,26,19,20,16,17,10,12,13,21,18,24,8,9,15,14,27,11,7,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.2,25.1,26.1/rA:48OO1OO1NNN2CCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s8s9;s2s5s8;s8;s1s9;s3s4s12;s1;s15;s15;;s16s18;s17s18;s18;s21;s21;;s22s24;s23s24;s6s7s24;s8;s9;s10;s10;s5;s12;s12;s13;s13;s16;s17;s3;s19;s20;s22;s23;s25;s26;s6;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
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                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                  <module cmlx:templateRef="l601.grossorbpop">
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                  </module>
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                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
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                                 z3="-0.147179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.738674"
                                 y3="0.68282"
                                 z3="2.629179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
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                           <atom elementType="O"
                                 id="a3"
                                 x3="9.077627"
                                 y3="-1.86543"
                                 z3="-0.53693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="O"
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                                 x3="6.928798"
                                 y3="-2.573095"
                                 z3="-1.054022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.326045"
                                 y3="1.45799"
                                 z3="0.897918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-8.679153"
                                 y3="-1.884347"
                                 z3="-0.629966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-9.018076"
                                 y3="0.101259"
                                 z3="0.71403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
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                                 x3="5.747166"
                                 y3="-0.342026"
                                 z3="0.339954">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
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                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a39" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a47" order="S"/>
                           <bond atomRefs2="a6 a46" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a48" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
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                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 21 N 3 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.23169999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H21N3O4/c21-19(22)14-3-1-12(2-4-14)13-5-7-17(8-6-13)27-11-16-9-15(10-18(24)25)20(26)23-16/h1-8,15-16,21,23-24H,9-11,22H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,25,26,19,20,16,17,10,12,13,21,18,24,8,9,15,14,27,11,7,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.2,25.1,26.1/rA:48OO1OO1NNN2CCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s8s9;s2s5s8;s8;s1s9;s3s4s12;s1;s15;s15;;s16s18;s17s18;s18;s21;s21;;s22s24;s23s24;s6s7s24;s8;s9;s10;s10;s5;s12;s12;s13;s13;s16;s17;s3;s19;s20;s22;s23;s25;s26;s6;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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5.820202 6.237639 3.832604 4.421041 4.962154 2.467109 1.409354 2.812322 1.419406 0.000000 7.972225 12.064245 15.519041 13.613092 10.577949 3.727388 2.843017 11.987632 10.321532 11.543586 11.518912 13.512176 8.972553 14.124333 6.602876 6.242782 5.816804 3.832966 4.957948 4.423926 2.467091 2.813420 1.405504 1.418768 2.436652 0.000000 10.118092 14.294527 17.372088 15.326970 12.792059 1.400595 1.320222 14.003700 12.400276 13.508311 13.693316 15.514399 10.968136 15.971720 8.715311 8.106424 8.092949 5.860270 6.713533 6.705814 4.371673 3.850987 3.813575 1.499427 2.563880 2.512423 0.000000 4.583303 2.924562 4.022607 2.645179 2.935384 13.984005 14.332021 1.108364 2.972168 2.189162 2.149307 2.151242 3.379946 2.680242 5.535622 5.654232 6.758914 7.981480 6.950335 7.864926 9.349815 9.950199 10.277697 12.067191 11.294381 11.582010 13.513117 0.000000 2.588344 4.367040 6.516948 5.556320 2.124917 13.252577 13.243791 3.363726 1.105498 2.221786 3.228665 4.518976 2.148014 5.418695 3.928673 4.768252 4.793845 6.738572 6.121616 6.137824 8.215912 8.959408 9.103347 11.076440 10.361402 10.482598 12.573563 4.007641 0.000000 4.077830 4.564110 4.566932 2.990014 3.292773 13.670688 14.116789 2.218702 2.229597 1.102277 3.367919 3.163194 2.660499 3.312500 5.083380 5.185474 6.381765 7.617616 6.541952 7.514861 9.015570 9.459932 10.118571 11.774776 10.846024 11.422732 13.242947 2.411993 2.836280 0.000000 4.541169 4.087938 4.274364 3.635066 2.907297 14.919288 15.148603 2.189768 2.189881 1.104972 2.976846 2.696618 3.443493 3.325828 5.816851 6.295951 6.910701 8.581686 7.699459 8.201746 10.043399 10.640948 11.034110 12.881167 12.047923 12.393601 14.373076 3.061992 2.370143 1.782822 0.000000 2.771099 2.689194 6.917436 6.179803 1.020855 13.255861 12.981779 3.338453 2.194405 3.353629 2.115341 4.531006 2.912135 5.826443 4.006685 5.046731 4.573592 6.699067 6.293649 5.920634 8.147167 9.159488 8.742159 10.971534 10.507457 10.142226 12.446385 3.831919 2.553660 4.239181 3.824182 0.000000 6.295822 3.333221 2.580784 3.219765 3.778025 16.665544 16.858870 2.198226 3.970183 2.833429 2.898830 1.106187 5.245260 2.144421 7.582960 8.055344 8.638173 10.341121 9.449688 9.942836 11.797847 12.476006 12.687525 14.625068 13.867477 14.055359 16.108447 3.087864 4.428508 3.523465 2.474686 4.643030 0.000000 6.526035 2.628813 2.708054 3.136476 3.972701 16.419823 16.629046 2.168377 4.511020 3.539968 2.672389 1.108514 5.502902 2.145718 7.679228 8.038339 8.742441 10.275940 9.361786 9.964008 11.678359 12.383568 12.499340 14.429808 13.733227 13.835442 15.881660 2.549271 5.272111 4.135509 3.701513 4.760829 1.764938 0.000000 2.126401 4.280795 6.643331 4.917851 2.747238 11.386421 11.659718 3.170707 2.192703 2.836270 3.278729 4.680819 1.109262 5.260407 2.767017 2.851728 4.092105 5.197053 4.203245 5.117540 6.600916 7.235387 7.581755 9.381530 8.611727 8.902537 10.854622 2.836965 3.083426 2.807845 3.878359 3.211499 5.281550 5.195094 0.000000 2.124345 5.479572 7.072559 5.346889 3.452027 11.360390 11.702183 3.946083 2.185280 2.856646 4.291805 5.332043 1.109351 5.757642 2.768505 2.873416 4.078936 5.197607 4.217884 5.107116 6.600842 7.079203 7.725930 9.383233 8.481810 9.026059 10.862793 3.926575 2.495376 2.557032 3.598409 3.931044 5.682211 6.112480 1.811483 0.000000 2.789118 6.559909 8.624289 6.613760 4.899736 9.237458 9.733951 5.436082 4.124561 4.843788 5.607124 6.897505 2.596261 7.232209 2.193745 1.093969 3.451928 3.454094 2.167532 3.916102 4.702369 5.075210 5.901258 7.365635 6.444540 7.111750 8.817178 4.978867 4.633029 4.458864 5.785665 5.121055 7.501977 7.460834 2.343388 2.398650 0.000000 2.572842 6.729460 10.588661 9.243623 4.842356 9.806362 9.219522 6.874712 4.763342 6.291193 6.092438 8.330232 4.040544 9.319653 2.167992 3.435710 1.094266 3.465156 3.908792 2.182705 4.720258 5.909878 5.104052 7.394195 7.130361 6.473726 8.829013 6.981700 4.629369 6.629602 6.876209 4.220875 8.537962 8.723681 4.532148 4.505723 4.349331 0.000000 8.759598 6.149194 0.995915 2.395703 6.771879 18.024318 18.634537 4.493162 6.590834 5.074123 5.784963 3.273574 7.401504 1.968851 9.813215 9.826858 11.090498 12.277191 11.114697 12.233364 13.623090 14.017747 14.681239 16.286926 15.348594 15.955120 17.711772 4.595980 7.190735 4.982021 4.919989 7.743041 3.518453 3.599856 7.146086 7.505192 8.972348 11.255453 0.000000 4.651304 8.696578 11.000950 8.907868 7.125596 6.785094 7.457492 7.840698 6.486280 7.311518 7.877213 9.305223 4.953467 9.606810 3.426370 2.161675 3.909888 2.178877 1.095643 3.430049 2.751636 2.765036 4.069682 5.051067 4.056412 5.036673 6.449401 7.299836 6.878928 6.908477 8.239181 7.138020 9.947774 9.790440 4.705009 4.740503 2.471271 5.003962 11.296585 0.000000 4.547562 8.864144 12.626889 11.025242 7.118570 7.510084 6.742563 8.927867 6.933946 8.363784 8.264283 10.441555 5.861687 11.288618 3.427512 3.917255 2.158539 2.184663 3.429441 1.095290 2.756678 4.070215 2.768716 5.061840 5.043058 4.061154 6.434655 8.817746 6.896501 8.491420 9.059680 6.557831 10.779693 10.817372 6.121627 6.096191 5.011089 2.501243 13.207952 4.344321 0.000000 6.363108 10.821803 13.106736 10.996443 9.086562 4.960036 5.825222 9.964798 8.365392 9.272937 9.974396 11.437444 6.868443 11.723890 5.036867 4.061117 5.036322 2.752063 2.769950 4.066057 2.181860 1.095823 3.432301 3.443853 2.165987 3.908325 4.727363 9.496841 8.556244 8.841240 10.105468 9.008489 12.007189 11.980179 6.821044 6.510553 4.541359 6.046320 13.375463 2.281717 4.568643 0.000000 6.307438 10.209737 14.037865 12.303142 8.764658 5.843131 4.879595 10.379251 8.678085 10.005651 9.736482 11.897200 7.462995 12.666437 5.043536 5.051466 4.058342 2.757171 4.071215 2.768076 2.184010 3.432083 1.095767 3.440569 3.907713 2.162184 4.673958 10.073720 8.827762 10.048597 10.827475 8.225534 12.381473 12.167166 7.442872 7.709468 6.050252 4.568423 14.567694 4.574823 2.270190 4.346704 0.000000 8.714910 13.093271 15.486280 13.338001 11.444383 2.634809 4.071533 12.359708 10.797253 11.724095 12.318519 13.832665 9.300801 14.101694 7.342395 6.444139 7.100557 4.693774 5.074195 5.887061 3.446020 2.159522 3.907417 2.191839 1.096609 3.439408 2.811062 11.841707 10.981263 11.288000 12.568726 11.295275 14.434619 14.328070 9.204621 8.975637 6.945251 8.025218 15.727297 4.542073 6.031715 2.466294 5.003105 0.000000 8.711124 12.639343 16.323594 14.473522 11.232995 4.019210 2.479349 12.738532 11.079511 12.350023 12.171336 14.258177 9.784790 14.935759 7.381914 7.142213 6.478135 4.724256 5.914628 5.109196 3.465536 3.907295 2.186601 2.156481 3.417662 1.094140 2.671531 12.351780 11.229723 12.292576 13.193506 10.724519 14.789750 14.530096 9.713509 9.912160 8.045630 7.014463 16.793564 6.053690 4.574232 5.001945 2.511354 4.332463 0.000000 10.484276 14.591655 17.116919 14.947816 13.121832 1.017232 3.321063 14.008217 12.591301 13.507657 13.918407 15.470336 11.083100 15.730697 9.091791 8.190190 8.783171 6.345941 6.790540 7.497255 4.963618 3.935208 4.955173 2.639802 2.612584 3.991986 2.118077 13.409838 12.852137 13.083621 14.407042 12.933554 16.139638 15.879946 10.869994 10.843491 8.673742 9.678938 17.342077 6.204625 7.516320 4.423761 5.969134 2.101495 4.494363 0.000000 11.858892 16.001330 18.748997 16.609093 14.528337 1.017699 2.688236 15.550352 14.053831 15.049227 15.369517 17.032494 12.571409 17.356472 10.453389 9.674286 9.976418 7.626336 8.263791 8.620479 6.162644 5.319636 5.822906 3.397750 3.916878 4.582251 2.103575 14.982965 14.265931 14.675384 15.933023 14.262334 17.678376 17.420046 12.398560 12.370380 10.245150 10.780177 19.004572 7.787747 8.447722 5.943220 6.729266 3.556312 4.710352 1.742905 0.000000 11.797668 15.892422 19.210949 17.206914 14.438508 2.558627 1.041178 15.770322 14.131930 15.305469 15.359428 17.287507 12.743020 17.810744 10.412627 9.925947 9.643313 7.582058 8.558343 8.239708 6.115178 5.772914 5.271732 3.341081 4.525268 3.869516 1.979907 15.302943 14.271277 15.097433 16.157930 14.011611 17.864179 17.612946 12.648093 12.693309 10.692763 10.259971 19.582584 8.370794 7.780772 6.679159 5.898772 4.704754 3.452791 3.556837 2.407486 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6031706 0.0427481 0.0411485</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= 284 285 285 285 285 MxSgAt= 48 MxSgA2= 48.</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</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= 20910 NPrTT= 107583 LenC2= 14249 LenP2D= 44017.</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= 312 RedAO= T EigKep= 5.48D-04 NBF= 312</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312</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= 283 283 284 284 284 MxSgAt= 48 MxSgA2= 48.</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">-1237.77285918794</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1237.71284901756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.060010170379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.10250975338</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.389660735814</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.14673102167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.044221268290</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.29631733488</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.149586313217</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.30055805136</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004240716479</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.30103703371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000478982345</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.30132021829</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000283184585</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.30133642204</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000016203749</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.30151884902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000182426975</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.30151841070</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000438321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.30151950276</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001092062</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.30151967838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000175627</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.30151972419</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000045809</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.30151973049</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006297</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.30151973065</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000160</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.30151973077</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000119</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.30151973079</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000018</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">-1238.30151973</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.234247115288e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.297140386497e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.621110298968e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=1207758244.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      315046 IEndB=      315046 NGot=  4160749568 MDV=  2968323317</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2968323317 LenY=  2968225532</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  48828 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">3.32780937e-01 -6.24235193e-01 -2.38987117e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="48">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="48">8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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">0.005217481 0.033093315 0.011385149</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004616271 0.001962749 0.057337446</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028736781 0.005096384 0.005129889</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.025677167 -0.028762551 -0.026746607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005593307 -0.000996551 0.018985325</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007525423 -0.005488369 -0.014545859</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011422531 0.008431914 0.006544915</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003968474 -0.001530538 -0.009211408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003458536 0.014864249 -0.011661056</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002943997 -0.007703963 -0.008815403</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010775214 0.006257014 -0.034409233</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001387275 0.000788345 0.001441916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.018256322 -0.012622941 -0.011347583</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002267696 0.027184144 0.023235978</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003628953 -0.004305753 -0.004634764</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009607405 -0.017879755 -0.008066655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003608989 0.014847843 0.007367533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007951855 -0.004480171 0.000674646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012854465 -0.003948235 -0.006768474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011670413 0.013907289 0.002067304</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007677983 0.001730291 -0.002540113</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010926947 -0.009470380 -0.008545824</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014820516 0.000598102 0.011683581</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010767892 -0.007846968 -0.005663657</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010350941 -0.001836088 -0.009758649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007914029 0.010928790 0.012491271</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.031718093 -0.004249973 0.014484283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002491614 -0.006843873 -0.000232950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001285814 0.003553884 -0.009342358</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001128860 -0.003224046 -0.004413696</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004698553 0.001730773 0.000471245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003238868 0.001276730 0.002186648</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004187261 0.001405347 0.002042592</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000680303 -0.000819785 0.007893832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002932394 -0.005407734 0.002986738</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002717880 -0.005351030 -0.008220526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006042604 -0.001318307 -0.002118698</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004375266 0.004369466 0.000814500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003667805 -0.009951301 -0.007234953</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005515454 -0.003947252 0.000158557</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006108617 0.000174615 0.002088690</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006245066 0.001283320 -0.003294568</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006080706 0.002655899 0.001139118</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005546899 -0.004016341 -0.003508861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008460382 -0.002909441 0.001395573</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003062422 -0.000725333 -0.003339172</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001453387 0.000829520 0.002476098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014419306 -0.001333303 0.007938240</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.057337446</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011163010</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">-1238.33576564820</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.33579820107</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000032552868</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.33579814827</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000052798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.33579835005</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000201779</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.33579849498</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000144938</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.33579850081</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005823</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.33579850089</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.33579850094</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000055</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.33579850105</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000111</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">-1238.33579850</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">1.232380580670e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.152359577698e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.549884677112e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=1207758244.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      315046 IEndB=      315046 NGot=  4160749568 MDV=  2968323317</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2968323317 LenY=  2968225532</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  48828 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="312">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</array>
                     <array dataType="xsd:string" dictRef="x:label" size="312">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="312">-18.819887 -18.805505 -18.777960 -18.738365 -14.031249 -14.016487 -13.962472 -10.049013 -10.003565 -9.977730 -9.974279 -9.971149 -9.966040 -9.929535 -9.927542 -9.922322 -9.921635 -9.919612 -9.918165 -9.916735 -9.915841 -9.913990 -9.913720 -9.912039 -9.909423 -9.905666 -9.902035 -1.026662 -0.981744 -0.950480 -0.946330 -0.868855 -0.866063 -0.794306 -0.776963 -0.770870 -0.752555 -0.725687 -0.705657 -0.689389 -0.678092 -0.676572 -0.656148 -0.619825 -0.585193 -0.576413 -0.568372 -0.555280 -0.544540 -0.540137 -0.521329 -0.515347 -0.496806 -0.491681 -0.473984 -0.469034 -0.468114 -0.457643 -0.443697 -0.435996 -0.425718 -0.421010 -0.413737 -0.407243 -0.401231 -0.395951 -0.391133 -0.387505 -0.385918 -0.378034 -0.373335 -0.368773 -0.360377 -0.354037 -0.350523 -0.349498 -0.344768 -0.342666 -0.334337 -0.328903 -0.317916 -0.317302 -0.310593 -0.303817 -0.298355 -0.291441 -0.286355 -0.285542 -0.244596 -0.238250 -0.234381 -0.229945 -0.225014 -0.206765 -0.205931 -0.201208 -0.189254 -0.072552 -0.061849 -0.048770 -0.038908 -0.026129 -0.023578 0.027711 0.029958 0.033512 0.049210 0.058499 0.069624 0.079050 0.086692 0.087994 0.089611 0.096532 0.100472 0.106069 0.113257 0.114496 0.119649 0.122318 0.131615 0.134401 0.138839 0.145564 0.147804 0.150070 0.156670 0.160662 0.163320 0.171834 0.176687 0.180668 0.184224 0.186703 0.191222 0.198409 0.201682 0.210843 0.212902 0.215987 0.219156 0.226849 0.232458 0.235660 0.247246 0.251767 0.258138 0.266110 0.273478 0.280502 0.285134 0.289874 0.296014 0.300723 0.302356 0.305632 0.311375 0.312978 0.321337 0.329735 0.333966 0.335745 0.342899 0.344740 0.347902 0.351796 0.357206 0.365332 0.368956 0.369230 0.372453 0.376827 0.377230 0.383666 0.388536 0.391154 0.396117 0.402189 0.404230 0.413076 0.414534 0.422214 0.423091 0.428059 0.428956 0.429969 0.434697 0.439560 0.448487 0.450074 0.458275 0.460040 0.467988 0.475835 0.483960 0.492403 0.493038 0.505220 0.510641 0.513764 0.518235 0.518661 0.534706 0.540581 0.551900 0.554498 0.570452 0.590214 0.600089 0.603628 0.607641 0.620161 0.620627 0.638655 0.642843 0.648503 0.662294 0.667897 0.674754 0.696076 0.717617 0.724558 0.741162 0.749368 0.761279 0.764074 0.771681 0.785506 0.789873 0.803231 0.808234 0.823080 0.835097 0.840520 0.861146 0.863930 0.867939 0.883464 0.900432 0.903608 0.916416 0.916803 0.923015 0.940775 0.943167 0.948311 0.959116 0.968221 0.972635 0.998016 1.001931 1.030218 1.033325 1.038261 1.054378 1.063419 1.064900 1.077926 1.083202 1.097086 1.105963 1.125073 1.146082 1.152895 1.175039 1.187170 1.195537 1.214605 1.219814 1.251531 1.273655 1.309101 1.322895 1.330542 1.359906 1.371863 1.414324 1.457510 1.470652 1.476352 1.482923 1.570954 1.682856 1.702538 1.792842 22.259028 22.353588 22.419860 22.446279 22.491213 22.518439 22.556953 22.566108 22.568256 22.578181 22.608760 22.611522 22.644597 22.656823 22.662606 22.710934 22.713681 22.734331 22.771829 22.798254 31.442763 31.471110 31.550143 41.446832 41.520460 41.551719 41.562786</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="312">29.116004 29.116051 29.117208 29.117582 22.045280 22.046763 22.047862 15.957996 15.957165 15.957908 15.956738 15.957823 15.958533 15.956873 15.955184 15.956814 15.954381 15.953951 15.954336 15.954295 15.954243 15.954521 15.954477 15.954215 15.954204 15.954092 15.953915 2.510758 2.513626 2.457073 2.852514 2.010243 1.855733 1.513670 1.731633 1.826856 1.506997 1.656023 1.645699 1.587473 1.608119 1.624732 1.740720 1.663703 1.645188 1.622571 1.542057 1.461191 1.593680 1.550815 1.559519 1.491398 1.262327 1.379416 1.304440 1.335725 1.426119 1.470888 1.459664 1.306306 1.849932 1.566253 1.471553 1.547775 1.385206 1.360880 1.493221 1.667004 1.230078 1.473082 1.194867 1.502289 1.422063 1.737483 1.192704 1.588082 1.334078 1.820183 1.787970 1.617442 1.352709 1.410617 1.581229 1.588137 1.486757 1.678522 1.899576 1.974708 2.430116 1.253131 1.333693 1.143437 2.008083 2.315461 1.763987 1.712639 1.580050 1.543084 2.254008 1.353962 1.403149 2.022651 1.824309 1.789765 1.610108 1.986615 1.329405 1.345264 1.327287 1.257109 1.261954 1.311132 1.597617 1.337998 1.279644 1.366337 1.423116 1.532290 1.443600 1.466768 1.417661 1.472330 1.781962 1.458484 1.603528 2.047467 1.368193 1.520827 1.423217 1.543665 1.462307 1.529406 1.630639 1.603642 1.739512 1.293021 1.184475 1.442378 1.254328 1.523068 1.612437 1.752162 1.486890 1.310946 1.512210 1.443297 1.377922 1.472457 1.383816 1.684306 1.633831 1.442312 1.717992 1.643851 1.667809 1.430398 1.825303 1.375357 1.401456 1.697606 1.673641 1.471596 1.993195 1.761287 1.669733 2.025716 1.602149 1.498160 1.837664 1.929469 1.648511 1.635169 1.702582 2.028599 2.103569 2.014566 1.968795 2.095924 2.009551 1.846961 1.948788 1.978482 1.902761 1.936232 1.843462 1.896265 1.955951 1.946564 2.182654 1.832593 2.231428 2.001647 2.267422 2.508349 2.533462 2.332034 2.096185 1.948876 2.266279 2.821404 2.176420 2.215441 1.965943 1.949385 1.971224 2.159910 2.171424 2.084895 2.610826 2.139063 2.913838 2.556884 2.941911 3.310945 2.252720 2.397292 2.055706 2.491377 2.610383 2.342594 2.218859 2.244763 2.276056 2.275905 2.528796 2.594222 2.327130 2.821629 2.578443 2.354611 2.452836 2.744651 2.771382 2.538716 2.720982 2.853134 2.659203 2.908738 2.833226 2.810635 2.794887 3.062832 2.906427 2.931697 2.807536 2.902741 3.016105 2.983687 2.963009 3.003541 3.018023 2.885482 3.011753 3.004742 2.997319 2.992333 2.822635 2.815253 2.888759 2.703042 2.669497 2.773461 2.693289 2.756474 2.655393 2.680445 2.639546 2.835967 3.066517 2.723082 2.812778 3.264246 3.120500 2.920450 2.810820 2.841129 3.259786 3.207101 3.202944 2.988774 3.438233 4.767475 5.184278 5.188665 5.381108 57.412213 57.407196 57.407824 57.406395 57.408857 57.410969 57.403948 57.407301 57.408048 57.407495 57.401888 57.397158 57.382281 57.392613 57.377646 57.396902 57.398700 57.399484 57.384958 57.378592 80.073619 80.074663 80.068212 105.854459 105.842177 105.841906 105.843607</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.232380580670D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT11650.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-31T02:41:24.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="48">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">O O O O N N N C C C C C C C C C C C C C C C C C C C 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="48">-0.255517 -0.215576 -0.392851 -0.226713 -0.347473 -0.690255 -0.370391 -0.205428 -0.153841 -0.511567 0.117556 -0.549916 -0.322763 0.177837 0.377384 -0.397516 -0.416024 0.396847 -0.413152 -0.387989 0.401004 -0.443244 -0.413637 0.399763 -0.375911 -0.395653 0.076734 0.297540 0.269808 0.250707 0.242654 0.326923 0.251626 0.286114 0.227942 0.214980 0.254971 0.252034 0.378137 0.243203 0.249625 0.239899 0.244993 0.198838 0.288980 0.304553 0.316441 0.198323</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="92">-14.01649 -13.96247 -10.04901 -10.00357 -9.97773 -9.97428 -9.97115 -9.96604 -9.92953 -9.92754 -9.92232 -9.92164 -9.91961 -9.91816 -9.91673 -9.91584 -9.91399 -9.91372 -9.91204 -9.90942 -9.90567 -9.90203 -1.02666 -0.98174 -0.95048 -0.94633 -0.86886 -0.86606 -0.79431 -0.77696 -0.77087 -0.75255 -0.72569 -0.70566 -0.68939 -0.67809 -0.67657 -0.65615 -0.61983 -0.58519 -0.57641 -0.56837 -0.55528 -0.54454 -0.54014 -0.52133 -0.51535 -0.49681 -0.49168 -0.47398 -0.46903 -0.46811 -0.45764 -0.44370 -0.43600 -0.42572 -0.42101 -0.41374 -0.40724 -0.40123 -0.39595 -0.39113 -0.38751 -0.38592 -0.37803 -0.37333 -0.36877 -0.36038 -0.35404 -0.35052 -0.34950 -0.34477 -0.34267 -0.33434 -0.32890 -0.31792 -0.31730 -0.31059 -0.30382 -0.29835 -0.29144 -0.28635 -0.28554 -0.24460 -0.23825 -0.23438 -0.22995 -0.22501 -0.20677 -0.20593 -0.20121 -0.18925</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="215">-0.07255 -0.06185 -0.04877 -0.03891 -0.02613 -0.02358 0.02771 0.02996 0.03351 0.04921 0.05850 0.06962 0.07905 0.08669 0.08799 0.08961 0.09653 0.10047 0.10607 0.11326 0.11450 0.11965 0.12232 0.13161 0.13440 0.13884 0.14556 0.14780 0.15007 0.15667 0.16066 0.16332 0.17183 0.17669 0.18067 0.18422 0.18670 0.19122 0.19841 0.20168 0.21084 0.21290 0.21599 0.21916 0.22685 0.23246 0.23566 0.24725 0.25177 0.25814 0.26611 0.27348 0.28050 0.28513 0.28987 0.29601 0.30072 0.30236 0.30563 0.31137 0.31298 0.32134 0.32974 0.33397 0.33574 0.34290 0.34474 0.34790 0.35180 0.35721 0.36533 0.36896 0.36923 0.37245 0.37683 0.37723 0.38367 0.38854 0.39115 0.39612 0.40219 0.40423 0.41308 0.41453 0.42221 0.42309 0.42806 0.42896 0.42997 0.43470 0.43956 0.44849 0.45007 0.45828 0.46004 0.46799 0.47584 0.48396 0.49240 0.49304 0.50522 0.51064 0.51376 0.51824 0.51866 0.53471 0.54058 0.55190 0.55450 0.57045 0.59021 0.60009 0.60363 0.60764 0.62016 0.62063 0.63866 0.64284 0.64850 0.66229 0.66790 0.67475 0.69608 0.71762 0.72456 0.74116 0.74937 0.76128 0.76407 0.77168 0.78551 0.78987 0.80323 0.80823 0.82308 0.83510 0.84052 0.86115 0.86393 0.86794 0.88346 0.90043 0.90361 0.91642 0.91680 0.92302 0.94078 0.94317 0.94831 0.95912 0.96822 0.97264 0.99802 1.00193 1.03022 1.03333 1.03826 1.05438 1.06342 1.06490 1.07793 1.08320 1.09709 1.10596 1.12507 1.14608 1.15289 1.17504 1.18717 1.19554 1.21460 1.21981 1.25153 1.27365 1.30910 1.32290 1.33054 1.35991 1.37186 1.41432 1.45751 1.47065 1.47635 1.48292 1.57095 1.68286 1.70254 1.79284 22.25903 22.35359 22.41986 22.44628 22.49121 22.51844 22.55695 22.56611 22.56826 22.57818 22.60876 22.61152 22.64460 22.65682 22.66261 22.71093 22.71368 22.73433 22.77183 22.79825 31.44276 31.47111 31.55014 41.44683 41.52046 41.55172 41.56279</array>
                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="312">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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                  <atom elementType="C"
                        id="a21"
                        x3="-3.96917249"
                        y3="0.1552663"
                        z3="-0.0916549"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.55755777"
                        y3="-0.70239133"
                        z3="-1.0612635"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.82650725"
                        y3="0.71732626"
                        z3="0.89771405"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-6.77855898"
                        y3="-0.4429848"
                        z3="-0.03770235"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.93543158"
                        y3="-0.99751353"
                        z3="-1.03587459"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-6.20154593"
                        y3="0.42735467"
                        z3="0.9227492"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-8.24787056"
                        y3="-0.73195794"
                        z3="0.03910886"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.24349776"
                        y3="-1.30787497"
                        z3="0.54471294"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.94718345"
                        y3="2.11535659"
                        z3="-1.08692568"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.87873455"
                        y3="-0.49339671"
                        z3="-1.69610892"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.95395201"
                        y3="0.90670281"
                        z3="-1.44694291"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.78478218"
                        y3="2.11486301"
                        z3="1.4615655"/>
                  <atom elementType="H"
                        id="a33"
                        x3="7.82668693"
                        y3="0.31222419"
                        z3="0.05756007"/>
                  <atom elementType="H"
                        id="a34"
                        x3="7.57277674"
                        y3="-0.76880696"
                        z3="1.42938654"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.60294644"
                        y3="-0.45935506"
                        z3="-0.05183906"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.42846903"
                        y3="0.23753685"
                        z3="-1.71477955"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.50866709"
                        y3="-0.98718268"
                        z3="-0.96115824"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.26158325"
                        y3="2.98517611"
                        z3="0.63375904"/>
                  <atom elementType="H"
                        id="a39"
                        x3="9.32271214"
                        y3="-2.66066122"
                        z3="-1.08409313"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.91095282"
                        y3="-1.48529382"
                        z3="-0.89402283"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.71328114"
                        y3="2.49061503"
                        z3="0.66210655"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.93930322"
                        y3="-1.1096584"
                        z3="-1.86917683"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.40357487"
                        y3="1.36345635"
                        z3="1.67511317"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.35203751"
                        y3="-1.61983575"
                        z3="-1.83694068"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.86370372"
                        y3="0.85883342"
                        z3="1.67939711"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-8.01884798"
                        y3="-2.57300036"
                        z3="-0.98283142"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-9.66928894"
                        y3="-2.11816305"
                        z3="-0.65589625"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-10.0172704"
                        y3="-0.18998385"
                        z3="0.74304023"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a39" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a47" order="S"/>
                  <bond atomRefs2="a6 a46" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a48" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">346.23169999999976</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H21N3O4/c21-19(22)14-3-1-12(2-4-14)13-5-7-17(8-6-13)27-11-16-9-15(10-18(24)25)20(26)23-16/h1-8,15-16,21,23-24H,9-11,22H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,25,26,19,20,16,17,10,12,13,21,18,24,8,9,15,14,27,11,7,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.2,25.1,26.1/rA:48OO1OO1NNN2CCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s8s9;s2s5s8;s8;s1s9;s3s4s12;s1;s15;s15;;s16s18;s17s18;s18;s21;s21;;s22s24;s23s24;s6s7s24;s8;s9;s10;s10;s5;s12;s12;s13;s13;s16;s17;s3;s19;s20;s22;s23;s25;s26;s6;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2123</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000066000</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">31-May-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">138</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H21N3O4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">Freq</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq=noraman</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="1.63451"
                        y3="1.43131"
                        z3="-0.14718"/>
                  <atom elementType="O"
                        id="a2"
                        x3="5.73867"
                        y3="0.68282"
                        z3="2.62918"/>
                  <atom elementType="O"
                        id="a3"
                        x3="9.07763"
                        y3="-1.86543"
                        z3="-0.53693"/>
                  <atom elementType="O"
                        id="a4"
                        x3="6.9288"
                        y3="-2.5731"
                        z3="-1.05402"/>
                  <atom elementType="N"
                        id="a5"
                        x3="4.32605"
                        y3="1.45799"
                        z3="0.89792"/>
                  <atom elementType="N"
                        id="a6"
                        x3="-8.67915"
                        y3="-1.88435"
                        z3="-0.62997"/>
                  <atom elementType="N"
                        id="a7"
                        x3="-9.01808"
                        y3="0.10126"
                        z3="0.71403"/>
                  <atom elementType="C"
                        id="a8"
                        x3="5.74717"
                        y3="-0.34203"
                        z3="0.33995"/>
                  <atom elementType="C"
                        id="a9"
                        x3="3.99282"
                        y3="1.17359"
                        z3="-0.50976"/>
                  <atom elementType="C"
                        id="a10"
                        x3="5.18527"
                        y3="0.27441"
                        z3="-0.96705"/>
                  <atom elementType="C"
                        id="a11"
                        x3="5.30347"
                        y3="0.64245"
                        z3="1.44592"/>
                  <atom elementType="C"
                        id="a12"
                        x3="7.26202"
                        y3="-0.5820"
                        z3="0.38185"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.63193"
                        y3="0.47421"
                        z3="-0.65024"/>
                  <atom elementType="C"
                        id="a14"
                        x3="7.68252"
                        y3="-1.76133"
                        z3="-0.46981"/>
                  <atom elementType="C"
                        id="a15"
                        x3="0.28229"
                        y3="1.04352"
                        z3="-0.16271"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.18366"
                        y3="-0.21755"
                        z3="-0.60744"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-0.63897"
                        y3="2.01207"
                        z3="0.30501"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.51195"
                        y3="0.4589"
                        z3="-0.11528"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-1.56704"
                        y3="-0.49405"
                        z3="-0.57844"/>
                  <atom elementType="C"
                        id="a20"
                        x3="-2.0125"
                        y3="1.71866"
                        z3="0.32647"/>
                  <atom elementType="C"
                        id="a21"
                        x3="-3.96917"
                        y3="0.15527"
                        z3="-0.09166"/>
                  <atom elementType="C"
                        id="a22"
                        x3="-4.55756"
                        y3="-0.70239"
                        z3="-1.06126"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.82651"
                        y3="0.71733"
                        z3="0.89771"/>
                  <atom elementType="C"
                        id="a24"
                        x3="-6.77856"
                        y3="-0.44299"
                        z3="-0.0377"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-5.93543"
                        y3="-0.99751"
                        z3="-1.03588"/>
                  <atom elementType="C"
                        id="a26"
                        x3="-6.20155"
                        y3="0.42736"
                        z3="0.92275"/>
                  <atom elementType="C"
                        id="a27"
                        x3="-8.24787"
                        y3="-0.73196"
                        z3="0.03911"/>
                  <atom elementType="H"
                        id="a28"
                        x3="5.2435"
                        y3="-1.30788"
                        z3="0.54471"/>
                  <atom elementType="H"
                        id="a29"
                        x3="3.94718"
                        y3="2.11536"
                        z3="-1.08693"/>
                  <atom elementType="H"
                        id="a30"
                        x3="4.87874"
                        y3="-0.4934"
                        z3="-1.69611"/>
                  <atom elementType="H"
                        id="a31"
                        x3="5.95395"
                        y3="0.9067"
                        z3="-1.44694"/>
                  <atom elementType="H"
                        id="a32"
                        x3="3.78478"
                        y3="2.11486"
                        z3="1.46157"/>
                  <atom elementType="H"
                        id="a33"
                        x3="7.82669"
                        y3="0.31222"
                        z3="0.05756"/>
                  <atom elementType="H"
                        id="a34"
                        x3="7.57278"
                        y3="-0.76881"
                        z3="1.42939"/>
                  <atom elementType="H"
                        id="a35"
                        x3="2.60295"
                        y3="-0.45936"
                        z3="-0.05184"/>
                  <atom elementType="H"
                        id="a36"
                        x3="2.42847"
                        y3="0.23754"
                        z3="-1.71478"/>
                  <atom elementType="H"
                        id="a37"
                        x3="0.50867"
                        y3="-0.98718"
                        z3="-0.96116"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.26158"
                        y3="2.98518"
                        z3="0.63376"/>
                  <atom elementType="H"
                        id="a39"
                        x3="9.32271"
                        y3="-2.66066"
                        z3="-1.08409"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-1.91095"
                        y3="-1.48529"
                        z3="-0.89402"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-2.71328"
                        y3="2.49062"
                        z3="0.66211"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-3.9393"
                        y3="-1.10966"
                        z3="-1.86918"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.40358"
                        y3="1.36346"
                        z3="1.67511"/>
                  <atom elementType="H"
                        id="a44"
                        x3="-6.35204"
                        y3="-1.61984"
                        z3="-1.83694"/>
                  <atom elementType="H"
                        id="a45"
                        x3="-6.8637"
                        y3="0.85883"
                        z3="1.6794"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-8.01885"
                        y3="-2.5730"
                        z3="-0.98283"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-9.66929"
                        y3="-2.11816"
                        z3="-0.6559"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-10.01727"
                        y3="-0.18998"
                        z3="0.74304"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a13" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a11" order="S"/>
                  <bond atomRefs2="a3 a14" order="S"/>
                  <bond atomRefs2="a3 a39" order="S"/>
                  <bond atomRefs2="a4 a14" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a11" order="S"/>
                  <bond atomRefs2="a5 a32" order="S"/>
                  <bond atomRefs2="a6 a27" order="S"/>
                  <bond atomRefs2="a6 a47" order="S"/>
                  <bond atomRefs2="a6 a46" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a48" order="S"/>
                  <bond atomRefs2="a8 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a12" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a9 a10" order="S"/>
                  <bond atomRefs2="a9 a13" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a34" order="S"/>
                  <bond atomRefs2="a12 a33" order="S"/>
                  <bond atomRefs2="a13 a36" order="S"/>
                  <bond atomRefs2="a13 a35" order="S"/>
                  <bond atomRefs2="a15 a17" order="S"/>
                  <bond atomRefs2="a15 a16" order="S"/>
                  <bond atomRefs2="a16 a19" order="S"/>
                  <bond atomRefs2="a16 a37" order="S"/>
                  <bond atomRefs2="a17 a20" order="S"/>
                  <bond atomRefs2="a17 a38" order="S"/>
                  <bond atomRefs2="a18 a21" order="S"/>
                  <bond atomRefs2="a18 a20" order="S"/>
                  <bond atomRefs2="a18 a19" order="S"/>
                  <bond atomRefs2="a19 a40" order="S"/>
                  <bond atomRefs2="a20 a41" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a22 a25" order="S"/>
                  <bond atomRefs2="a22 a42" order="S"/>
                  <bond atomRefs2="a23 a26" order="S"/>
                  <bond atomRefs2="a23 a43" order="S"/>
                  <bond atomRefs2="a24 a27" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a26" order="S"/>
                  <bond atomRefs2="a25 a44" order="S"/>
                  <bond atomRefs2="a26 a45" order="S"/>
               </bondArray>
               <formula concise="C 20 H 21 N 3 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">346.23169999999976</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/C20H21N3O4/c21-19(22)14-3-1-12(2-4-14)13-5-7-17(8-6-13)27-11-16-9-15(10-18(24)25)20(26)23-16/h1-8,15-16,21,23-24H,9-11,22H2">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,25,26,19,20,16,17,10,12,13,21,18,24,8,9,15,14,27,11,7,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.2,25.1,26.1/rA:48OO1OO1NNN2CCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s8s9;s2s5s8;s8;s1s9;s3s4s12;s1;s15;s15;;s16s18;s17s18;s18;s21;s21;;s22s24;s23s24;s6s7s24;s8;s9;s10;s10;s5;s12;s12;s13;s13;s16;s17;s3;s19;s20;s22;s23;s25;s26;s6;s6;s7;/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-6875.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=000066000-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=8</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=31GB</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">000066000</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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="48">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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="48">0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000167 0.000046 0.091507 0.024977</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">-7.169276e-06</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">2131.7585174915</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">312</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">732</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">312</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">97</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">97</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="1.634506"
                                 y3="1.43131"
                                 z3="-0.147179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="5.738674"
                                 y3="0.68282"
                                 z3="2.629179">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="9.077627"
                                 y3="-1.86543"
                                 z3="-0.53693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="6.928798"
                                 y3="-2.573095"
                                 z3="-1.054022">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="4.326045"
                                 y3="1.45799"
                                 z3="0.897918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="-8.679153"
                                 y3="-1.884347"
                                 z3="-0.629966">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="-9.018076"
                                 y3="0.101259"
                                 z3="0.71403">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.747166"
                                 y3="-0.342026"
                                 z3="0.339954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="3.992819"
                                 y3="1.173589"
                                 z3="-0.509763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="5.185273"
                                 y3="0.274407"
                                 z3="-0.96705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="5.303469"
                                 y3="0.642446"
                                 z3="1.445919">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="7.262017"
                                 y3="-0.581999"
                                 z3="0.381849">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.631926"
                                 y3="0.47421"
                                 z3="-0.650237">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="7.682517"
                                 y3="-1.761332"
                                 z3="-0.469812">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="0.282287"
                                 y3="1.043519"
                                 z3="-0.162711">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.183662"
                                 y3="-0.217549"
                                 z3="-0.607444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.638968"
                                 y3="2.012075"
                                 z3="0.305014">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.511949"
                                 y3="0.458895"
                                 z3="-0.115281">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-1.567036"
                                 y3="-0.494051"
                                 z3="-0.578441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.0125"
                                 y3="1.71866"
                                 z3="0.32647">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.969172"
                                 y3="0.155266"
                                 z3="-0.091655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-4.557558"
                                 y3="-0.702391"
                                 z3="-1.061263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.826507"
                                 y3="0.717326"
                                 z3="0.897714">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-6.778559"
                                 y3="-0.442985"
                                 z3="-0.037702">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-5.935432"
                                 y3="-0.997514"
                                 z3="-1.035875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="-6.201546"
                                 y3="0.427355"
                                 z3="0.922749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-8.247871"
                                 y3="-0.731958"
                                 z3="0.039109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="5.243498"
                                 y3="-1.307875"
                                 z3="0.544713">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="3.947183"
                                 y3="2.115357"
                                 z3="-1.086926">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="4.878735"
                                 y3="-0.493397"
                                 z3="-1.696109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="5.953952"
                                 y3="0.906703"
                                 z3="-1.446943">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="3.784782"
                                 y3="2.114863"
                                 z3="1.461565">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="7.826687"
                                 y3="0.312224"
                                 z3="0.05756">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="7.572777"
                                 y3="-0.768807"
                                 z3="1.429387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="2.602946"
                                 y3="-0.459355"
                                 z3="-0.051839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="2.428469"
                                 y3="0.237537"
                                 z3="-1.71478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.508667"
                                 y3="-0.987183"
                                 z3="-0.961158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.261583"
                                 y3="2.985176"
                                 z3="0.633759">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="9.322712"
                                 y3="-2.660661"
                                 z3="-1.084093">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-1.910953"
                                 y3="-1.485294"
                                 z3="-0.894023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-2.713281"
                                 y3="2.490615"
                                 z3="0.662107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.939303"
                                 y3="-1.109658"
                                 z3="-1.869177">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.403575"
                                 y3="1.363456"
                                 z3="1.675113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-6.352038"
                                 y3="-1.619836"
                                 z3="-1.836941">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-6.863704"
                                 y3="0.858833"
                                 z3="1.679397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-8.018848"
                                 y3="-2.5730"
                                 z3="-0.982831">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-9.669289"
                                 y3="-2.118163"
                                 z3="-0.655896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-10.01727"
                                 y3="-0.189984"
                                 z3="0.74304">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a39" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a47" order="S"/>
                           <bond atomRefs2="a6 a46" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a48" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 21 N 3 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.23169999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H21N3O4/c21-19(22)14-3-1-12(2-4-14)13-5-7-17(8-6-13)27-11-16-9-15(10-18(24)25)20(26)23-16/h1-8,15-16,21,23-24H,9-11,22H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,25,26,19,20,16,17,10,12,13,21,18,24,8,9,15,14,27,11,7,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.2,25.1,26.1/rA:48OO1OO1NNN2CCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s8s9;s2s5s8;s8;s1s9;s3s4s12;s1;s15;s15;;s16s18;s17s18;s18;s21;s21;;s22s24;s23s24;s6s7s24;s8;s9;s10;s10;s5;s12;s12;s13;s13;s16;s17;s3;s19;s20;s22;s23;s25;s26;s6;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1176">0.000000 5.011247 0.000000 8.149874 5.259889 0.000000 6.699787 5.057998 2.320698 0.000000 2.887442 2.365095 5.973394 5.180158 0.000000 10.844272 15.002870 17.757034 15.628894 13.514467 0.000000 10.769783 14.891866 18.245198 16.265945 13.414175 2.421534 0.000000 4.505107 2.508173 3.765854 2.883937 2.360289 14.540914 14.776630 0.000000 2.399902 3.625165 5.923820 4.791016 1.474276 13.036268 13.112244 2.469178 0.000000 3.823422 3.661409 4.462547 3.340017 2.370073 14.035532 14.303536 1.550475 1.561917 0.000000 4.076954 1.261403 4.946251 4.385328 1.385920 14.359934 14.350442 1.545707 2.413423 2.443735 0.000000 6.000180 2.995135 2.405783 2.477342 3.612176 16.026253 16.297810 1.534313 3.816375 2.620272 2.543112 0.000000 1.471039 4.522164 6.858120 5.283202 2.496927 11.554381 11.735538 3.369190 1.536520 2.580673 3.399899 4.859889 0.000000 6.846568 4.399562 1.400597 1.252339 4.847744 16.362916 16.845787 2.532930 4.714788 3.260016 3.886907 1.514257 5.526180 0.000000 1.406812 6.139781 9.271463 7.619084 4.201035 9.439181 9.388998 5.660151 3.728996 5.027700 5.287799 7.187175 2.466292 7.919906 0.000000 2.497261 6.808851 9.407016 7.505672 5.040933 8.657488 8.938389 6.007310 4.403158 5.403406 5.921528 7.519951 2.899637 8.017417 1.416047 0.000000 2.389655 6.916862 10.495529 8.952198 5.030894 8.983366 8.603950 6.806300 4.777067 6.209623 6.204039 8.316290 3.738486 9.169846 1.416184 2.451756 0.000000 4.259072 8.697987 11.827872 9.960015 6.984477 6.617408 6.568512 8.310337 6.555792 7.746404 7.971938 9.841799 5.171640 10.439456 2.855134 2.474009 2.469225 0.000000 3.760701 8.065188 10.732719 8.759440 6.381105 7.246916 7.585702 7.373202 5.804974 6.806998 7.252137 8.881558 4.309752 9.336596 2.440686 1.411034 2.814688 1.419677 0.000000 3.688843 8.152063 11.686834 10.013577 6.369588 7.638108 7.200297 8.028638 6.087713 7.454327 7.478957 9.555771 4.906455 10.331397 2.441549 2.822366 1.404686 1.425342 2.431747 0.000000 5.747398 10.095718 13.209862 11.275454 8.454997 5.160787 5.113069 9.738625 8.037730 9.196976 9.411873 11.265317 6.632363 11.814322 4.343840 3.838635 3.833451 1.488707 2.535514 2.539211 0.000000 6.612858 11.024997 13.694738 11.637696 9.350082 4.309360 4.867622 10.405797 8.771112 9.792128 10.263255 11.907956 7.296712 12.300025 5.222997 4.424024 4.958869 2.535347 3.036403 3.776852 1.421940 0.000000 6.583788 10.706176 14.214562 12.362174 9.182472 4.893403 4.240581 10.641235 8.942577 10.193589 10.145075 12.169091 7.621252 12.825348 5.227875 4.969457 4.423025 2.539709 3.777647 3.040991 1.424706 2.434239 0.000000 8.620013 12.847600 15.927687 13.909059 11.304925 2.457755 2.424199 12.531824 10.902235 12.021298 12.221076 14.047531 9.474897 14.527473 7.216708 6.623299 6.621129 4.361578 5.239750 5.246013 2.872885 2.459230 2.455979 0.000000 7.999558 12.350745 15.046400 12.960370 10.726927 2.911913 3.711087 11.781582 10.176475 11.193418 11.625905 13.279882 8.701397 13.651094 6.602141 5.820202 6.237639 3.832604 4.421041 4.962155 2.467110 1.409354 2.812322 1.419407 0.000000 7.972226 12.064245 15.519042 13.613091 10.577949 3.727389 2.843017 11.987632 10.321533 11.543586 11.518912 13.512176 8.972553 14.124333 6.602876 6.242781 5.816804 3.832966 4.957947 4.423926 2.467092 2.813419 1.405504 1.418768 2.436653 0.000000 10.118093 14.294527 17.372089 15.326970 12.792060 1.400595 1.320221 14.003700 12.400277 13.508312 13.693316 15.514399 10.968137 15.971721 8.715311 8.106424 8.092949 5.860270 6.713533 6.705815 4.371674 3.850987 3.813576 1.499428 2.563881 2.512424 0.000000 4.583304 2.924562 4.022607 2.645179 2.935385 13.984005 14.332021 1.108365 2.972168 2.189163 2.149307 2.151241 3.379947 2.680242 5.535623 5.654232 6.758915 7.981480 6.950335 7.864925 9.349815 9.950199 10.277697 12.067191 11.294382 11.582010 13.513118 0.000000 2.588343 4.367040 6.516948 5.556320 2.124917 13.252577 13.243790 3.363727 1.105498 2.221786 3.228666 4.518977 2.148013 5.418696 3.928673 4.768253 4.793845 6.738572 6.121616 6.137824 8.215911 8.959407 9.103347 11.076440 10.361402 10.482597 12.573564 4.007642 0.000000 4.077831 4.564110 4.566932 2.990013 3.292773 13.670689 14.116789 2.218702 2.229598 1.102277 3.367919 3.163193 2.660500 3.312500 5.083380 5.185475 6.381765 7.617617 6.541953 7.514861 9.015570 9.459933 10.118572 11.774776 10.846025 11.422733 13.242948 2.411993 2.836281 0.000000 4.541169 4.087938 4.274364 3.635066 2.907296 14.919289 15.148603 2.189768 2.189881 1.104972 2.976846 2.696618 3.443493 3.325828 5.816851 6.295952 6.910701 8.581686 7.699459 8.201745 10.043398 10.640948 11.034110 12.881167 12.047924 12.393601 14.373077 3.061992 2.370143 1.782822 0.000000 2.771099 2.689194 6.917436 6.179803 1.020855 13.255861 12.981779 3.338453 2.194404 3.353629 2.115341 4.531006 2.912134 5.826443 4.006685 5.046731 4.573592 6.699067 6.293649 5.920633 8.147166 9.159488 8.742159 10.971534 10.507457 10.142226 12.446385 3.831919 2.553660 4.239181 3.824182 0.000000 6.295822 3.333221 2.580784 3.219765 3.778025 16.665544 16.858870 2.198226 3.970182 2.833430 2.898830 1.106187 5.245261 2.144421 7.582960 8.055345 8.638174 10.341121 9.449688 9.942835 11.797847 12.476006 12.687525 14.625068 13.867478 14.055359 16.108447 3.087864 4.428509 3.523464 2.474686 4.643031 0.000000 6.526035 2.628813 2.708054 3.136476 3.972701 16.419823 16.629045 2.168378 4.511020 3.539969 2.672390 1.108515 5.502902 2.145718 7.679228 8.038340 8.742441 10.275940 9.361786 9.964008 11.678359 12.383569 12.499340 14.429808 13.733227 13.835442 15.881660 2.549271 5.272112 4.135509 3.701514 4.760829 1.764938 0.000000 2.126401 4.280796 6.643332 4.917851 2.747239 11.386421 11.659717 3.170708 2.192703 2.836271 3.278730 4.680819 1.109263 5.260408 2.767017 2.851728 4.092104 5.197053 4.203244 5.117539 6.600915 7.235387 7.581754 9.381530 8.611727 8.902536 10.854622 2.836966 3.083427 2.807846 3.878359 3.211499 5.281550 5.195095 0.000000 2.124346 5.479572 7.072560 5.346888 3.452027 11.360391 11.702183 3.946083 2.185280 2.856646 4.291806 5.332043 1.109351 5.757642 2.768505 2.873417 4.078936 5.197608 4.217884 5.107116 6.600842 7.079204 7.725930 9.383233 8.481810 9.026059 10.862794 3.926575 2.495376 2.557033 3.598409 3.931044 5.682211 6.112481 1.811484 0.000000 2.789119 6.559909 8.624289 6.613760 4.899736 9.237458 9.733951 5.436082 4.124562 4.843789 5.607124 6.897505 2.596261 7.232209 2.193745 1.093970 3.451928 3.454095 2.167532 3.916102 4.702368 5.075211 5.901257 7.365635 6.444540 7.111750 8.817178 4.978867 4.633030 4.458864 5.785665 5.121055 7.501977 7.460834 2.343388 2.398651 0.000000 2.572842 6.729460 10.588661 9.243623 4.842356 9.806362 9.219522 6.874712 4.763342 6.291192 6.092437 8.330231 4.040543 9.319653 2.167992 3.435710 1.094266 3.465156 3.908792 2.182705 4.720258 5.909877 5.104052 7.394195 7.130362 6.473726 8.829014 6.981700 4.629369 6.629602 6.876209 4.220874 8.537962 8.723681 4.532148 4.505723 4.349331 0.000000 8.759597 6.149194 0.995915 2.395704 6.771878 18.024318 18.634537 4.493162 6.590834 5.074123 5.784962 3.273574 7.401504 1.968851 9.813214 9.826858 11.090498 12.277191 11.114697 12.233363 13.623089 14.017747 14.681238 16.286926 15.348594 15.955120 17.711772 4.595979 7.190735 4.982021 4.919989 7.743040 3.518452 3.599856 7.146086 7.505192 8.972348 11.255452 0.000000 4.651305 8.696578 11.000950 8.907868 7.125596 6.785094 7.457492 7.840698 6.486281 7.311519 7.877213 9.305223 4.953467 9.606811 3.426370 2.161675 3.909888 2.178877 1.095643 3.430049 2.751635 2.765036 4.069682 5.051067 4.056413 5.036673 6.449402 7.299836 6.878928 6.908478 8.239181 7.138020 9.947774 9.790440 4.705009 4.740503 2.471271 5.003963 11.296585 0.000000 4.547562 8.864143 12.626889 11.025241 7.118570 7.510085 6.742563 8.927867 6.933946 8.363784 8.264283 10.441555 5.861687 11.288619 3.427512 3.917255 2.158539 2.184663 3.429441 1.095290 2.756678 4.070215 2.768716 5.061840 5.043059 4.061154 6.434655 8.817746 6.896500 8.491420 9.059680 6.557831 10.779693 10.817372 6.121627 6.096191 5.011089 2.501243 13.207952 4.344321 0.000000 6.363108 10.821803 13.106736 10.996442 9.086562 4.960037 5.825222 9.964798 8.365392 9.272937 9.974395 11.437443 6.868443 11.723890 5.036866 4.061117 5.036322 2.752063 2.769950 4.066057 2.181859 1.095824 3.432301 3.443854 2.165987 3.908325 4.727364 9.496841 8.556243 8.841240 10.105468 9.008489 12.007189 11.980179 6.821043 6.510552 4.541358 6.046319 13.375463 2.281717 4.568643 0.000000 6.307438 10.209737 14.037865 12.303141 8.764658 5.843131 4.879594 10.379251 8.678085 10.005651 9.736482 11.897200 7.462994 12.666437 5.043536 5.051466 4.058342 2.757171 4.071215 2.768076 2.184010 3.432082 1.095767 3.440569 3.907713 2.162183 4.673958 10.073720 8.827762 10.048598 10.827475 8.225534 12.381473 12.167166 7.442872 7.709468 6.050252 4.568423 14.567693 4.574822 2.270190 4.346704 0.000000 8.714911 13.093272 15.486281 13.338001 11.444384 2.634809 4.071533 12.359709 10.797254 11.724095 12.318520 13.832665 9.300801 14.101695 7.342396 6.444140 7.100558 4.693775 5.074195 5.887061 3.446021 2.159523 3.907417 2.191839 1.096609 3.439408 2.811063 11.841708 10.981263 11.288001 12.568727 11.295275 14.434619 14.328071 9.204621 8.975637 6.945252 8.025219 15.727297 4.542074 6.031716 2.466295 5.003105 0.000000 8.711124 12.639343 16.323595 14.473521 11.232995 4.019210 2.479349 12.738533 11.079512 12.350024 12.171337 14.258177 9.784790 14.935759 7.381914 7.142213 6.478135 4.724256 5.914628 5.109197 3.465537 3.907294 2.186601 2.156481 3.417662 1.094140 2.671531 12.351780 11.229723 12.292577 13.193506 10.724519 14.789751 14.530096 9.713509 9.912160 8.045630 7.014463 16.793564 6.053690 4.574232 5.001945 2.511354 4.332463 0.000000 10.484277 14.591655 17.116920 14.947816 13.121832 1.017231 3.321062 14.008217 12.591301 13.507657 13.918407 15.470335 11.083099 15.730698 9.091790 8.190190 8.783171 6.345941 6.790540 7.497255 4.963618 3.935208 4.955173 2.639801 2.612583 3.991986 2.118077 13.409838 12.852137 13.083622 14.407042 12.933554 16.139638 15.879946 10.869993 10.843491 8.673742 9.678938 17.342077 6.204625 7.516320 4.423762 5.969133 2.101495 4.494362 0.000000 11.858893 16.001330 18.748997 16.609093 14.528337 1.017699 2.688235 15.550353 14.053832 15.049227 15.369518 17.032494 12.571409 17.356472 10.453388 9.674286 9.976418 7.626336 8.263791 8.620480 6.162644 5.319636 5.822906 3.397750 3.916877 4.582251 2.103574 14.982965 14.265931 14.675384 15.933023 14.262334 17.678376 17.420046 12.398560 12.370380 10.245150 10.780177 19.004572 7.787747 8.447722 5.943221 6.729266 3.556311 4.710351 1.742905 0.000000 11.797668 15.892422 19.210948 17.206913 14.438507 2.558626 1.041179 15.770321 14.131930 15.305469 15.359428 17.287507 12.743019 17.810744 10.412626 9.925946 9.643313 7.582058 8.558342 8.239708 6.115178 5.772913 5.271732 3.341080 4.525267 3.869516 1.979906 15.302943 14.271276 15.097433 16.157929 14.011611 17.864179 17.612946 12.648093 12.693308 10.692762 10.259971 19.582583 8.370793 7.780772 6.679159 5.898772 4.704753 3.452790 3.556837 2.407486 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H21N3O4</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="-1.425351"
                                 y3="-1.222355"
                                 z3="-0.846719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-5.556215"
                                 y3="-1.933374"
                                 z3="1.899736">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-8.900809"
                                 y3="1.806608"
                                 z3="0.320918">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-6.756268"
                                 y3="2.689235"
                                 z3="0.233992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-4.123515"
                                 y3="-1.767121"
                                 z3="0.025328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="8.854953"
                                 y3="1.97749"
                                 z3="0.447328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a7"
                                 x3="9.20612"
                                 y3="-0.408177"
                                 z3="0.668916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-5.560151"
                                 y3="0.069696"
                                 z3="0.390223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-3.783781"
                                 y3="-0.836084"
                                 z3="-1.066112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-4.982728"
                                 y3="0.164761"
                                 z3="-1.045576">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-5.113406"
                                 y3="-1.323778"
                                 z3="0.888078">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-7.077756"
                                 y3="0.250242"
                                 z3="0.525848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.429593"
                                 y3="-0.147488"
                                 z3="-0.836104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-7.505146"
                                 y3="1.691635"
                                 z3="0.345024">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.077325"
                                 y3="-0.866983"
                                 z3="-0.657897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.378002"
                                 y3="0.454872"
                                 z3="-0.433031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.851123"
                                 y3="-1.935283"
                                 z3="-0.705834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.710046"
                                 y3="-0.360799"
                                 z3="-0.302745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="1.758079"
                                 y3="0.691483"
                                 z3="-0.258615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.221228"
                                 y3="-1.680279"
                                 z3="-0.529968">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.16371"
                                 y3="-0.097385"
                                 z3="-0.119109">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="4.749402"
                                 y3="1.125544"
                                 z3="-0.54727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="5.020293"
                                 y3="-1.062137"
                                 z3="0.485296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="6.966038"
                                 y3="0.417673"
                                 z3="0.248505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="6.123803"
                                 y3="1.380171"
                                 z3="-0.367087">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="6.391917"
                                 y3="-0.811868"
                                 z3="0.66265">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="8.431585"
                                 y3="0.642638"
                                 z3="0.471765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-5.068353"
                                 y3="0.819565"
                                 z3="1.041607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-3.724039"
                                 y3="-1.381598"
                                 z3="-2.025785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-4.679531"
                                 y3="1.191086"
                                 z3="-1.309669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-5.74124"
                                 y3="-0.161788"
                                 z3="-1.779733">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-3.579049"
                                 y3="-2.611194"
                                 z3="0.207655">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-7.63051"
                                 y3="-0.379551"
                                 z3="-0.196284">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-7.397657"
                                 y3="-0.094113"
                                 z3="1.529784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-2.414781"
                                 y3="0.381046"
                                 z3="0.139035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-2.221444"
                                 y3="0.57521"
                                 z3="-1.651605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.320168"
                                 y3="1.295339"
                                 z3="-0.378778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.482034"
                                 y3="-2.948428"
                                 z3="-0.892188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-9.150728"
                                 y3="2.765685"
                                 z3="0.223161">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="2.093417"
                                 y3="1.713948"
                                 z3="-0.052349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="2.927998"
                                 y3="-2.513994"
                                 z3="-0.601074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.132313"
                                 y3="1.868585"
                                 z3="-1.064881">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="4.599068"
                                 y3="-2.005994"
                                 z3="0.849175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="6.539122"
                                 y3="2.314575"
                                 z3="-0.763257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="7.053517"
                                 y3="-1.551073"
                                 z3="1.124172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="8.189673"
                                 y3="2.746839"
                                 z3="0.463572">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="9.84266"
                                 y3="2.200838"
                                 z3="0.54863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="10.201889"
                                 y3="-0.16103"
                                 z3="0.846158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a13" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a11" order="S"/>
                           <bond atomRefs2="a3 a14" order="S"/>
                           <bond atomRefs2="a3 a39" order="S"/>
                           <bond atomRefs2="a4 a14" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a11" order="S"/>
                           <bond atomRefs2="a5 a32" order="S"/>
                           <bond atomRefs2="a6 a27" order="S"/>
                           <bond atomRefs2="a6 a47" order="S"/>
                           <bond atomRefs2="a6 a46" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a48" order="S"/>
                           <bond atomRefs2="a8 a10" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a12" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a9 a10" order="S"/>
                           <bond atomRefs2="a9 a13" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a12 a14" order="S"/>
                           <bond atomRefs2="a12 a34" order="S"/>
                           <bond atomRefs2="a12 a33" order="S"/>
                           <bond atomRefs2="a13 a36" order="S"/>
                           <bond atomRefs2="a13 a35" order="S"/>
                           <bond atomRefs2="a15 a17" order="S"/>
                           <bond atomRefs2="a15 a16" order="S"/>
                           <bond atomRefs2="a16 a19" order="S"/>
                           <bond atomRefs2="a16 a37" order="S"/>
                           <bond atomRefs2="a17 a20" order="S"/>
                           <bond atomRefs2="a17 a38" order="S"/>
                           <bond atomRefs2="a18 a21" order="S"/>
                           <bond atomRefs2="a18 a20" order="S"/>
                           <bond atomRefs2="a18 a19" order="S"/>
                           <bond atomRefs2="a19 a40" order="S"/>
                           <bond atomRefs2="a20 a41" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a22 a25" order="S"/>
                           <bond atomRefs2="a22 a42" order="S"/>
                           <bond atomRefs2="a23 a26" order="S"/>
                           <bond atomRefs2="a23 a43" order="S"/>
                           <bond atomRefs2="a24 a27" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a26" order="S"/>
                           <bond atomRefs2="a25 a44" order="S"/>
                           <bond atomRefs2="a26 a45" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 21 N 3 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">346.23169999999976</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H21N3O4/c21-19(22)14-3-1-12(2-4-14)13-5-7-17(8-6-13)27-11-16-9-15(10-18(24)25)20(26)23-16/h1-8,15-16,21,23-24H,9-11,22H2">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:22,23,25,26,19,20,16,17,10,12,13,21,18,24,8,9,15,14,27,11,7,6,5,3,4,2,1/E:(1,2)(3,4)(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.3,13.3,14.3,17.3,18.3,19.3,20.3,21.2,25.1,26.1/rA:48OO1OO1NNN2CCCC3CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5;s8s9;s2s5s8;s8;s1s9;s3s4s12;s1;s15;s15;;s16s18;s17s18;s18;s21;s21;;s22s24;s23s24;s6s7s24;s8;s9;s10;s10;s5;s12;s12;s13;s13;s16;s17;s3;s19;s20;s22;s23;s25;s26;s6;s6;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.6031706 0.0427481 0.0411485</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= 20910 NPrTT= 107583 LenC2= 14249 LenP2D= 44017.</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= 312 RedAO= T EigKep= 5.48D-04 NBF= 312</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 312 1.00D-06 EigRej= -1.00D+00 NBFU= 312</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= 284 284 284 284 284 MxSgAt= 48 MxSgA2= 48.</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">-1237.82881383764</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1237.70523239710</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.123581440546</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.12935673611</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.424124339012</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.14616053102</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016803794909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.32679996546</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.180639434441</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.33372444798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006924482526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.33513564604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001411198054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.33548142270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000345776660</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.33550756443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000026141736</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.33572460648</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000217042042</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.33572267360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001932877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.33572522519</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002551592</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.33572519069</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000034499</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.33572524463</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000053937</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.33572525138</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000006756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.33572525149</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.33572525154</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1238.33572525155</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000017</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">-1238.33572525</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.232380915230e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.152359918361e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.549884760388e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Keep J ints in memory in canonical form, NReq=1207758760.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      315562 IEndB=      315562 NGot=  4160749568 MDV=  2968322801</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=  2968322801 LenY=  2968225016</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">FoFCou: FMM=F IPFlag=           0 FMFlag=           0 FMFlg1=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NFxFlg=           0 DoJE=F BraDBF=F KetDBF=F FulRan=T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">wScrn=  0.000000 ICntrl=     600 IOpCl=  0 I1Cent=           0 NGrid=           0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NMat0=    1 NMatS0=  48828 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Symmetry not used in FoFCou.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    48.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     49 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=111111111111111111111111111111111111111111111111</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= 4160748772 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Keep J ints in memory in canonical form, NReq=1207457617.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 1 NMatS0= 48828 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 0 Test12= 2.09D-14 1.00D-09 XBig12= 8.90D+02 2.21D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 144 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 1 Test12= 2.09D-14 1.00D-09 XBig12= 2.50D+02 2.57D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 2 Test12= 2.09D-14 1.00D-09 XBig12= 7.60D-01 6.75D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 3 Test12= 2.09D-14 1.00D-09 XBig12= 4.65D-04 1.96D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">106 vectors produced by pass 4 Test12= 2.09D-14 1.00D-09 XBig12= 7.05D-08 1.49D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 2.09D-14 1.00D-09 XBig12= 8.22D-12 2.37D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 2.09D-14 1.00D-09 XBig12= 2.33D-15 2.61D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 5.33D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 699 with 147 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 275.83 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">450.278 10.032 231.686 17.883 -13.678 145.519</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">686.880 19.981 494.006 33.610 -42.619 258.716</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">PT3743.900S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-05-31T02:49:30.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="97">-18.81988 -18.80552 -18.77795 -18.73837 -14.03126 -14.01648 -13.96247 -10.04900 -10.00358 -9.97773 -9.97428 -9.97115 -9.96603 -9.92953 -9.92753 -9.92232 -9.92163 -9.91961 -9.91816 -9.91673 -9.91584 -9.91399 -9.91372 -9.91204 -9.90942 -9.90566 -9.90203 -1.02666 -0.98175 -0.95048 -0.94632 -0.86886 -0.86606 -0.79431 -0.77696 -0.77087 -0.75255 -0.72569 -0.70566 -0.68939 -0.67809 -0.67657 -0.65615 -0.61983 -0.58519 -0.57641 -0.56837 -0.55528 -0.54454 -0.54014 -0.52133 -0.51534 -0.49681 -0.49168 -0.47398 -0.46903 -0.46811 -0.45764 -0.44369 -0.43599 -0.42571 -0.42101 -0.41374 -0.40724 -0.40123 -0.39595 -0.39113 -0.38751 -0.38592 -0.37804 -0.37333 -0.36878 -0.36038 -0.35404 -0.35052 -0.34950 -0.34477 -0.34266 -0.33434 -0.32890 -0.31791 -0.31730 -0.31059 -0.30382 -0.29836 -0.29144 -0.28635 -0.28554 -0.24459 -0.23825 -0.23438 -0.22995 -0.22502 -0.20677 -0.20593 -0.20120 -0.18925</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="215">-0.07255 -0.06184 -0.04877 -0.03891 -0.02613 -0.02358 0.02772 0.02996 0.03350 0.04921 0.05849 0.06963 0.07905 0.08670 0.08800 0.08962 0.09655 0.10048 0.10607 0.11326 0.11449 0.11965 0.12232 0.13162 0.13440 0.13883 0.14557 0.14780 0.15007 0.15667 0.16067 0.16333 0.17184 0.17669 0.18067 0.18424 0.18670 0.19122 0.19840 0.20169 0.21086 0.21291 0.21599 0.21917 0.22684 0.23246 0.23569 0.24723 0.25178 0.25814 0.26613 0.27350 0.28049 0.28512 0.28987 0.29602 0.30073 0.30236 0.30564 0.31136 0.31299 0.32134 0.32973 0.33397 0.33574 0.34288 0.34474 0.34790 0.35181 0.35719 0.36534 0.36896 0.36924 0.37245 0.37683 0.37724 0.38366 0.38854 0.39116 0.39612 0.40216 0.40424 0.41311 0.41453 0.42220 0.42310 0.42804 0.42895 0.42995 0.43473 0.43958 0.44851 0.45009 0.45829 0.46005 0.46800 0.47584 0.48395 0.49239 0.49305 0.50522 0.51064 0.51375 0.51821 0.51865 0.53470 0.54057 0.55191 0.55453 0.57045 0.59021 0.60010 0.60363 0.60763 0.62016 0.62060 0.63865 0.64284 0.64847 0.66229 0.66788 0.67474 0.69609 0.71760 0.72456 0.74117 0.74936 0.76126 0.76406 0.77166 0.78548 0.78987 0.80323 0.80824 0.82308 0.83510 0.84052 0.86115 0.86392 0.86794 0.88347 0.90048 0.90362 0.91642 0.91682 0.92302 0.94079 0.94318 0.94833 0.95912 0.96822 0.97264 0.99801 1.00194 1.03023 1.03335 1.03825 1.05441 1.06344 1.06493 1.07791 1.08321 1.09709 1.10597 1.12508 1.14609 1.15289 1.17505 1.18717 1.19555 1.21460 1.21978 1.25153 1.27365 1.30917 1.32288 1.33053 1.35990 1.37188 1.41431 1.45752 1.47063 1.47633 1.48292 1.57096 1.68285 1.70254 1.79281 22.25903 22.35359 22.41986 22.44628 22.49121 22.51844 22.55696 22.56611 22.56826 22.57818 22.60876 22.61153 22.64460 22.65682 22.66261 22.71094 22.71368 22.73433 22.77183 22.79826 31.44277 31.47110 31.55015 41.44683 41.52047 41.55171 41.56278</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="48">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="48">O O O O N N N C C C C C C C C C C C C C C C C C C C 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="48">-0.278816 -0.249374 -0.409151 -0.243373 -0.352513 -0.658011 -0.372778 -0.181237 -0.127666 -0.497490 0.122015 -0.539800 -0.303468 0.190851 0.363987 -0.361540 -0.402266 0.350177 -0.394786 -0.370377 0.361354 -0.416037 -0.396731 0.353458 -0.385031 -0.376858 0.065659 0.278916 0.259496 0.246921 0.231976 0.333043 0.257602 0.298547 0.224602 0.215715 0.245966 0.248610 0.378331 0.237366 0.243295 0.235515 0.236774 0.216871 0.281599 0.315231 0.312918 0.210512</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="27">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="27">O O O O N N N C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="27">-0.278816 -0.249374 -0.030820 -0.243373 -0.019470 -0.029863 -0.162267 0.097679 0.131830 -0.018592 0.122015 0.016349 0.136849 0.190851 0.363987 -0.115573 -0.153656 0.350177 -0.157420 -0.127083 0.361354 -0.180522 -0.159957 0.353458 -0.168159 -0.095260 0.065659</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.06505740e-01 1.97112749e+00 -1.20699965e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.50278316e+02 1.00318202e+01 2.31686182e+02 1.78833396e+01 -1.36778960e+01 1.45519241e+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">-9.2290 -3.6275 -2.2937 -0.0011 0.0003 0.0009 10.7362 17.8893 22.0318</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="138">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="138">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="138">10.6376 17.3286 22.0140 30.8212 40.6887 49.8084 55.9745 61.8865 76.4163 81.1681 105.1925 135.1336 142.2654 155.1520 172.4289 193.4739 226.6801 238.6091 252.5673 270.3904 336.6784 358.1310 392.9875 398.3686 407.2486 412.1516 417.0164 426.1729 444.2505 450.3789 477.3106 494.5163 500.9286 506.1565 512.4170 548.3630 568.3891 573.2931 603.7370 625.3315 627.5606 639.9371 643.9448 652.0576 656.4306 674.0156 719.0176 725.0837 756.9981 765.9098 806.9266 809.8614 814.9265 828.5624 833.2649 845.4650 847.5625 865.0932 869.9510 902.5913 940.5053 957.3384 959.0928 962.3593 981.7619 990.8503 993.8126 996.9203 1009.0680 1024.9027 1033.0670 1035.6927 1053.7790 1073.5647 1085.9942 1098.7495 1122.1364 1123.3437 1143.6716 1145.6113 1174.1929 1183.0688 1188.4030 1202.5580 1218.2262 1226.5989 1231.3123 1248.8907 1260.0231 1275.5560 1292.5844 1303.5387 1304.5702 1306.4695 1328.1750 1339.0015 1350.8873 1369.7707 1374.3722 1380.3092 1383.1508 1390.4394 1417.4212 1423.5009 1435.5947 1466.0651 1473.9251 1489.6080 1523.1094 1556.7368 1579.1765 1598.7868 1617.1940 1624.9576 1633.5658 1659.1642 1663.8497 2956.0618 2991.0449 2995.7196 3010.2404 3018.3558 3036.1544 3051.1543 3087.7416 3118.7025 3134.0221 3135.4760 3140.6929 3146.2116 3161.9198 3167.0597 3168.8575 3323.9125 3512.2173 3535.5715 3574.7504 3680.3202</array>
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               <property dictRef="cml:molmass">
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               <formula convention="iupac:inchi"
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            </molecule>
         </module>
      </module>
   </module>
</module>
