<?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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000245755</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-Jan-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,noeigentest)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">PBEPBE/SDD</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">pop=(full,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">Hirshfeld,</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">NPA)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">GFInput</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="mol"
                      formalCharge="0"
                      id="zmat"
                      spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-0.94407"
                        y3="-0.85245"
                        z3="0.19123"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.59916"
                        y3="-0.61367"
                        z3="-2.05608"/>
                  <atom elementType="O"
                        id="a3"
                        x3="6.13513"
                        y3="-0.55357"
                        z3="0.15483"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.48736"
                        y3="0.80633"
                        z3="1.70763"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.42268"
                        y3="2.02639"
                        z3="-0.18545"/>
                  <atom elementType="N"
                        id="a6"
                        x3="5.27639"
                        y3="0.05946"
                        z3="0.7666"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.51498"
                        y3="1.40761"
                        z3="-1.01051"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.10987"
                        y3="0.18214"
                        z3="-0.36611"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.78437"
                        y3="3.15518"
                        z3="-0.94774"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.95195"
                        y3="2.49509"
                        z3="1.14096"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.34828"
                        y3="-0.89879"
                        z3="0.10479"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.92596"
                        y3="-2.06698"
                        z3="0.64679"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.50833"
                        y3="0.07565"
                        z3="-0.27071"/>
                  <atom elementType="C"
                        id="a14"
                        x3="0.12973"
                        y3="2.60598"
                        z3="-2.04254"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.79312"
                        y3="2.7450"
                        z3="2.10695"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.32291"
                        y3="-2.13045"
                        z3="0.72226"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.10541"
                        y3="-1.06548"
                        z3="0.26608"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.08147"
                        y3="-3.19986"
                        z3="1.12179"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.17213"
                        y3="-0.61678"
                        z3="-0.92982"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.2414"
                        y3="-0.44794"
                        z3="-0.47308"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.26224"
                        y3="-1.11917"
                        z3="-1.16203"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.52699"
                        y3="0.39019"
                        z3="0.6116"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.58714"
                        y3="-0.95538"
                        z3="-0.75644"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.85066"
                        y3="0.56088"
                        z3="1.02123"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.86662"
                        y3="-0.11652"
                        z3="0.33297"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.05813"
                        y3="1.09394"
                        z3="-1.9894"/>
                  <atom elementType="H"
                        id="a27"
                        x3="-3.31738"
                        y3="2.13623"
                        z3="-1.26534"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.53315"
                        y3="3.84887"
                        z3="-1.38884"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-0.17875"
                        y3="3.7603"
                        z3="-0.23641"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.5861"
                        y3="3.40304"
                        z3="1.05642"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.60186"
                        y3="1.69151"
                        z3="1.55826"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.13527"
                        y3="0.89364"
                        z3="-0.62335"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.99125"
                        y3="2.07804"
                        z3="-1.61603"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-0.38813"
                        y3="1.8830"
                        z3="-2.69037"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.51058"
                        y3="3.41132"
                        z3="-2.67866"/>
                  <atom elementType="H"
                        id="a36"
                        x3="-0.08465"
                        y3="1.89805"
                        z3="2.08865"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.22882"
                        y3="3.64899"
                        z3="1.85337"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-1.15583"
                        y3="2.85336"
                        z3="3.13465"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.80046"
                        y3="-3.01761"
                        z3="1.1354"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.19127"
                        y3="-1.12881"
                        z3="0.32929"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.02505"
                        y3="-2.90906"
                        z3="1.23303"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.41578"
                        y3="-3.57889"
                        z3="2.09709"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-2.11472"
                        y3="-4.03949"
                        z3="0.41173"/>
                  <atom elementType="H"
                        id="a44"
                        x3="2.02096"
                        y3="-1.75955"
                        z3="-2.01464"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.69968"
                        y3="0.91562"
                        z3="1.12658"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.40398"
                        y3="-1.46877"
                        z3="-1.27604"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.10042"
                        y3="1.21103"
                        z3="1.86682"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
               </bondArray>
               <formula concise="C19H22N2O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">320.21429999999975</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/C19H22N2O4/c1-4-20(5-2)13-16-8-6-7-14(3)18(16)25-19(22)15-9-11-17(12-10-15)21(23)24/h6-12H,4-5,13H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,18,9,10,17,16,13,21,22,23,24,7,12,20,8,25,11,19,5,6,2,3,4,1/E:(1,2)(4,5)(9,10)(11,12)(23,24)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:47OO1O1O1NNCC3CCC3C3C3CCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s7;s5;s5;s1s8;s11;s8;s9;s10;s12;s13s16;s12;s1s2;s19;s20;s20;s21;s22;s6s23s24;s7;s7;s9;s9;s10;s10;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s18;s18;s21;s22;s23;s24;/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-21468.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=000245755.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=3,19=2,28=1,40=-1,79=1/1,7</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000245755</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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="47">0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 2 3 4 5 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 14 15 15 15 16 16 17 18 18 18 19 20 20 21 21 22 22 23 23 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">11 19 19 6 6 7 9 10 25 8 26 27 11 13 14 28 29 15 30 31 12 16 18 17 32 33 34 35 36 37 38 17 39 40 41 42 43 20 21 22 23 44 24 45 25 46 25 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.4076 1.3814 1.2045 1.2196 1.2198 1.5022 1.5042 1.5031 1.4854 1.507 1.1249 1.1134 1.4036 1.4057 1.5283 1.112 1.1131 1.5292 1.1107 1.1146 1.4114 1.4004 1.4907 1.3953 1.0893 1.0967 1.1003 1.0946 1.1043 1.0954 1.0952 1.3981 1.0889 1.0895 1.1013 1.0985 1.1001 1.4951 1.4026 1.4002 1.3952 1.0933 1.3961 1.1071 1.4031 1.0958 1.4017 1.0955</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="82">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">11 7 7 9 3 3 4 5 5 5 8 8 26 7 7 11 5 5 5 14 14 28 5 5 5 15 15 30 1 1 8 11 11 16 8 8 17 9 9 9 33 33 34 10 10 10 36 36 37 12 12 17 13 13 16 12 12 12 41 41 42 1 1 2 19 19 21 20 20 23 20 20 24 21 21 25 22 22 25 6 6 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">19 9 10 10 4 25 25 8 26 27 26 27 27 11 13 13 14 28 29 28 29 29 15 30 31 30 31 31 8 12 12 16 18 18 17 32 32 33 34 35 34 35 35 36 37 38 37 38 38 17 39 39 16 40 40 41 42 43 42 43 43 2 20 20 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">120.8799 109.8357 110.9209 111.2619 124.9562 117.5336 117.5101 112.7771 107.3069 112.3432 107.8 110.2154 106.0216 123.7461 118.9036 117.3014 110.314 112.5457 108.3602 110.0457 109.13 106.305 109.9728 112.8788 108.1141 110.3131 108.8557 106.5557 122.4469 114.3279 122.9655 117.8058 121.2979 120.8962 120.9152 119.585 119.4996 111.3601 112.1103 111.0998 106.4025 107.8692 107.7602 110.5083 112.272 110.9751 107.3725 107.6919 107.8294 120.4114 119.6586 119.9296 120.5983 119.7582 119.6434 112.0192 111.8839 110.9302 107.0588 107.1995 107.4892 124.1359 107.4387 128.357 118.9486 119.8087 121.2322 119.4828 120.1819 120.3338 119.5954 119.4723 120.9299 119.0149 120.998 119.9869 118.9506 121.0119 120.0374 119.1132 119.1636 121.7231</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="108">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">19 19 11 11 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 3 3 4 4 5 5 26 26 27 27 7 7 13 13 7 7 11 11 5 5 5 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 1 1 8 8 11 11 18 18 11 11 11 16 16 16 8 8 32 32 12 12 39 39 1 1 2 2 19 19 22 22 19 19 21 21 20 20 44 44 20 20 45 45 21 21 46 46 22 22 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">11 11 19 19 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 25 25 25 25 8 8 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 16 16 16 16 18 18 18 18 18 18 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="108">8 12 2 20 8 26 27 8 26 27 14 28 29 14 28 29 15 30 31 15 30 31 23 24 23 24 11 13 11 13 11 13 1 12 1 12 17 32 17 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 18 16 18 17 39 17 39 41 42 43 41 42 43 16 40 16 40 13 40 13 40 21 22 21 22 23 44 23 44 24 45 24 45 25 46 25 46 25 47 25 47 6 24 6 24 6 23 6 23</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="108">-58.7438 126.9527 -10.2626 172.5257 174.3432 55.7811 -60.3625 -62.248 179.19 63.0463 -75.2668 48.0611 165.3237 161.5245 -75.1476 42.1149 163.8587 -72.481 45.1286 -73.5557 50.1045 167.7141 -0.7592 179.3283 179.2364 -0.676 -51.5599 131.0569 66.7139 -110.6694 -178.0005 4.6163 9.3596 -176.8289 -173.2183 0.5932 177.2504 -2.5598 -0.3011 179.8887 -66.274 52.815 173.4568 168.9559 -71.9551 48.6867 52.6677 171.7567 -67.6015 -47.0895 72.7573 -166.4883 -172.233 -52.3862 68.3681 71.1841 -168.9691 -48.2147 173.6899 -6.444 -0.5803 179.2858 0.269 -179.9881 -179.5975 0.1453 14.4453 134.6736 -105.302 -165.6929 -45.4645 74.5599 0.0182 -179.8845 179.8286 -0.0741 -0.0017 179.9012 -179.7439 0.159 133.8784 -47.2845 -43.1783 135.6588 179.1466 -0.4038 0.3267 -179.2237 -179.0075 0.4386 -0.1976 179.2485 -0.1816 179.9282 179.368 -0.5221 -0.0722 179.9996 -179.51 0.5618 -179.9977 -0.0876 -0.1064 179.8037 -179.8742 0.2158 0.0548 -179.8553</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">248</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">282</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">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 18915 NPrTT= 96732 LenC2= 16391 LenP2D= 51086.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 294 RedAO= T EigKep= 4.96D-04 NBF= 294</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Using GEDIIS/GDIIS optimizer.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 28 out of a maximum of 248</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="135">0.00048 0.00086 0.00268 0.00368 0.00472 0.00560 0.00565 0.00761 0.01417 0.01498 0.01585 0.01621 0.01757 0.01862 0.01990 0.02034 0.02063 0.02078 0.02089 0.02094 0.02106 0.02112 0.02114 0.02115 0.02122 0.02137 0.02208 0.02498 0.03590 0.04032 0.04605 0.05128 0.05379 0.05415 0.05442 0.05504 0.05673 0.05720 0.06389 0.07023 0.07226 0.07274 0.08926 0.09535 0.09789 0.10263 0.12196 0.13067 0.13161 0.14599 0.15289 0.15758 0.15879 0.15937 0.15979 0.15995 0.16000 0.16002 0.16006 0.16007 0.16014 0.16038 0.16099 0.16114 0.16157 0.16574 0.18739 0.19339 0.20687 0.22000 0.22113 0.22921 0.23254 0.23797 0.24015 0.24585 0.24932 0.24941 0.25005 0.25013 0.25068 0.25415 0.25738 0.26523 0.27271 0.29630 0.29899 0.30192 0.31249 0.31808 0.32097 0.32136 0.32286 0.32420 0.32485 0.32570 0.32963 0.33266 0.33391 0.33443 0.33533 0.33661 0.33826 0.33890 0.34080 0.34159 0.34190 0.34198 0.34249 0.34433 0.34604 0.34855 0.34876 0.34920 0.35157 0.35851 0.39696 0.40023 0.40892 0.41504 0.41647 0.41913 0.44438 0.45008 0.45178 0.45366 0.45504 0.45782 0.45946 0.48285 0.49783 0.74899 0.75865 0.95512 0.99066</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-3.43346956D-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">0.00110836 0.00000128 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000109 0.00000011 0.00000011</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="238">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 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 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</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">0.000068 0.000009 0.006547 0.001108</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">-5.662506e-08</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="48">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="48">1 1 2 3 4 5 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 12 12 13 13 14 14 14 15 15 15 16 16 17 18 18 18 19 20 20 21 21 22 22 23 23 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="48">11 19 19 6 6 7 9 10 25 8 26 27 11 13 14 28 29 15 30 31 12 16 18 17 32 33 34 35 36 37 38 17 39 40 41 42 43 20 21 22 23 44 24 45 25 46 25 47</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="48">1.4318 1.4066 1.2521 1.2914 1.2916 1.4884 1.4934 1.4932 1.4854 1.5248 1.1057 1.1197 1.4191 1.4186 1.5399 1.1219 1.1034 1.5397 1.1208 1.104 1.4193 1.4142 1.5158 1.4095 1.0965 1.1028 1.1036 1.1054 1.1039 1.104 1.1053 1.4122 1.0959 1.0951 1.1054 1.1029 1.1053 1.4955 1.4195 1.4193 1.4058 1.0945 1.4066 1.0925 1.4128 1.0928 1.4127 1.0928</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="48">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =   -0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="82">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="82">11 7 7 9 3 3 4 5 5 5 8 8 26 7 7 11 5 5 5 14 14 28 5 5 5 15 15 30 1 1 8 11 11 16 8 8 17 9 9 9 33 33 34 10 10 10 36 36 37 12 12 17 13 13 16 12 12 12 41 41 42 1 1 2 19 19 21 20 20 23 20 20 24 21 21 25 22 22 25 6 6 23</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="82">1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="82">19 9 10 10 4 25 25 8 26 27 26 27 27 11 13 13 14 28 29 28 29 29 15 30 31 30 31 31 8 12 12 16 18 18 17 32 32 33 34 35 34 35 35 36 37 38 37 38 38 17 39 39 16 40 40 41 42 43 42 43 43 2 20 20 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 23 24 24</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="82">120.4275 111.3847 111.5831 111.6633 124.0843 117.97 117.9458 115.6614 107.4071 110.7799 107.4391 107.8445 107.3686 124.9144 118.2492 116.779 114.7346 110.2412 107.1649 109.2494 108.2966 106.8262 113.9617 110.4364 107.2583 109.5206 108.7667 106.6007 121.9714 114.5712 123.218 117.7661 120.6242 121.6083 121.624 118.488 119.8873 110.7589 112.8831 109.2479 108.0146 108.4396 107.3491 110.4339 112.81 109.6105 108.2888 108.3114 107.2393 120.7527 119.014 120.2331 119.8511 120.0191 120.1281 111.4172 110.7844 111.2886 108.3094 106.581 108.2926 123.7891 110.9839 124.88 117.8057 122.1924 119.9852 120.4426 118.583 120.9712 120.212 119.0909 120.6967 118.466 122.0112 119.5222 118.6604 121.9268 119.4129 118.9129 118.8544 122.2325</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="82">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="107">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="107">19 19 11 11 9 9 9 10 10 10 7 7 7 10 10 10 7 7 7 9 9 9 3 3 4 4 5 5 26 26 27 27 7 7 13 13 7 7 11 11 5 5 5 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 1 1 8 8 11 11 18 18 11 11 11 16 16 16 8 8 32 32 12 12 39 39 1 1 2 2 19 19 22 22 19 19 21 21 20 20 44 44 20 20 45 45 21 21 46 46 22 22 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="107">1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 16 16 16 16 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="107">11 11 19 19 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 25 25 25 25 8 8 8 8 8 8 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 12 12 16 16 16 16 18 18 18 18 18 18 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="107">8 12 2 20 8 26 27 8 26 27 14 28 29 14 28 29 15 30 31 15 30 31 23 24 23 24 11 13 11 13 11 13 1 12 1 12 17 32 17 32 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 16 18 16 18 17 39 17 39 41 42 43 41 42 43 16 40 16 40 13 40 13 40 21 22 21 22 23 44 23 44 24 45 24 45 25 46 25 46 25 47 25 47 6 24 6 24 6 23 6</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="107">-53.0054 132.4467 -15.8167 170.6638 178.3753 58.4369 -58.5367 -56.0866 -176.0249 67.0014 -58.8935 64.9376 -179.1622 175.6129 -60.556 55.3441 172.2929 -63.9398 51.8471 -62.3232 61.4441 177.231 0.2055 -179.9503 -179.8223 0.0218 -43.5585 139.2918 76.3624 -100.7873 -168.1802 14.6701 7.7536 -178.1749 -175.0588 -0.9874 177.6001 -2.7006 0.218 179.9173 -51.0382 70.2247 -170.4212 -175.3953 -54.1324 65.2217 68.6027 -170.1345 -50.7804 -49.931 71.4 -169.184 -174.1916 -52.8607 66.5554 69.666 -169.003 -49.587 175.4638 -4.9665 0.9925 -179.4378 -0.2168 179.6626 -179.7821 0.0974 60.7194 -178.6291 -58.0853 -119.7277 0.9238 121.4676 0.5056 -179.976 -179.1895 0.3289 -0.5053 179.9768 179.6167 0.0988 174.9817 -3.5312 1.5474 -176.9655 -178.9397 0.4221 -0.3926 178.9692 178.6408 -1.1382 0.1595 -179.6196 0.2832 179.9845 -179.0631 0.6382 0.1713 -179.8198 179.9467 -0.0443 179.895 0.0563 0.186 -179.6526 179.8776 -0.2837 -0.1311</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="107">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-0.944066"
                                 y3="-0.852447"
                                 z3="0.191232">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.599159"
                                 y3="-0.61367"
                                 z3="-2.056077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.135134"
                                 y3="-0.553569"
                                 z3="0.154833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.487362"
                                 y3="0.806332"
                                 z3="1.707625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.422683"
                                 y3="2.026389"
                                 z3="-0.185451">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="5.276388"
                                 y3="0.059464"
                                 z3="0.766596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.514983"
                                 y3="1.407605"
                                 z3="-1.010509">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.109873"
                                 y3="0.182139"
                                 z3="-0.366107">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.784371"
                                 y3="3.155178"
                                 z3="-0.947739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.951953"
                                 y3="2.495088"
                                 z3="1.140958">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.348282"
                                 y3="-0.89879"
                                 z3="0.104787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.925964"
                                 y3="-2.066985"
                                 z3="0.646787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.508328"
                                 y3="0.075649"
                                 z3="-0.270712">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.129734"
                                 y3="2.605983"
                                 z3="-2.042541">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.793121"
                                 y3="2.744996"
                                 z3="2.106954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.322906"
                                 y3="-2.130452"
                                 z3="0.722263">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.105405"
                                 y3="-1.065479"
                                 z3="0.266077">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.081472"
                                 y3="-3.199862"
                                 z3="1.121787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.17213"
                                 y3="-0.616784"
                                 z3="-0.929816">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.241396"
                                 y3="-0.447941"
                                 z3="-0.473076">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.262243"
                                 y3="-1.119166"
                                 z3="-1.162028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.526989"
                                 y3="0.390187"
                                 z3="0.611596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.587143"
                                 y3="-0.955384"
                                 z3="-0.756436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.850655"
                                 y3="0.560881"
                                 z3="1.021226">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.866615"
                                 y3="-0.11652"
                                 z3="0.332971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.058126"
                                 y3="1.093941"
                                 z3="-1.989396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.317379"
                                 y3="2.13623"
                                 z3="-1.265342">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.533152"
                                 y3="3.848867"
                                 z3="-1.388842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-0.178747"
                                 y3="3.760298"
                                 z3="-0.236411">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.586103"
                                 y3="3.403038"
                                 z3="1.056415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.601861"
                                 y3="1.691507"
                                 z3="1.558262">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.135266"
                                 y3="0.893644"
                                 z3="-0.623353">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.991253"
                                 y3="2.078037"
                                 z3="-1.616028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.388125"
                                 y3="1.882997"
                                 z3="-2.690365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.510576"
                                 y3="3.411321"
                                 z3="-2.678656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-0.084653"
                                 y3="1.898053"
                                 z3="2.088646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.22882"
                                 y3="3.648993"
                                 z3="1.853367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-1.155831"
                                 y3="2.853357"
                                 z3="3.134654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.800458"
                                 y3="-3.017608"
                                 z3="1.135396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.191266"
                                 y3="-1.128812"
                                 z3="0.329292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.025049"
                                 y3="-2.909057"
                                 z3="1.233028">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.415778"
                                 y3="-3.578887"
                                 z3="2.097089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-2.114716"
                                 y3="-4.039489"
                                 z3="0.411727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="2.020957"
                                 y3="-1.759553"
                                 z3="-2.014641">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.699683"
                                 y3="0.91562"
                                 z3="1.12658">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.403976"
                                 y3="-1.468765"
                                 z3="-1.276039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.100423"
                                 y3="1.211027"
                                 z3="1.866818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                        </bondArray>
                        <formula concise="C19H22N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">320.21429999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H22N2O4/c1-4-20(5-2)13-16-8-6-7-14(3)18(16)25-19(22)15-9-11-17(12-10-15)21(23)24/h6-12H,4-5,13H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,18,9,10,17,16,13,21,22,23,24,7,12,20,8,25,11,19,5,6,2,3,4,1/E:(1,2)(4,5)(9,10)(11,12)(23,24)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:47OO1O1O1NNCC3CCC3C3C3CCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s7;s5;s5;s1s8;s11;s8;s9;s10;s12;s13s16;s12;s1s2;s19;s20;s20;s21;s22;s6s23s24;s7;s7;s9;s9;s10;s10;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s18;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 2.286126 0.000000 7.085600 7.088190 0.000000 6.812801 7.295725 2.163354 0.000000 2.942560 3.338764 7.993283 7.267806 0.000000 6.313214 6.553064 1.219634 1.219778 7.046470 0.000000 3.003298 2.974752 8.945879 8.472739 1.502243 8.104385 0.000000 2.464085 3.129376 9.288853 8.865801 2.506094 8.463300 1.506956 0.000000 4.169390 3.932802 7.927800 7.204351 1.504224 7.018204 2.460278 3.819060 0.000000 3.622679 4.659985 8.698720 7.649602 1.503052 7.636840 2.475567 2.993619 2.482261 0.000000 1.407637 2.794648 8.490585 8.177643 3.081825 7.713095 2.567320 1.403627 4.470826 3.570593 0.000000 2.368661 3.851184 9.199780 8.953512 4.439390 8.474356 3.871474 2.473527 5.865145 4.690993 1.411439 0.000000 3.711970 4.352504 10.670534 10.215749 3.651556 9.839560 2.508950 1.405744 4.879520 3.792301 2.399235 2.817190 0.000000 4.254824 3.301156 7.132745 6.782821 2.488918 6.392500 3.081514 4.379555 1.528331 3.805310 4.799481 6.197290 5.572575 0.000000 4.078526 5.352484 7.917830 6.585009 2.483519 6.771084 3.804208 4.248718 3.082122 1.529213 4.438961 5.462259 5.155722 4.253151 0.000000 3.651281 4.887340 10.591465 10.287711 5.149230 9.846022 4.334620 2.829147 6.576323 5.214628 2.407781 1.400418 2.426368 7.064274 6.176305 0.000000 4.167460 5.089478 11.252739 10.853039 4.829696 10.454551 3.802118 2.436874 6.161058 4.836043 2.766862 2.428563 1.395284 6.798237 6.041882 1.398062 0.000000 2.769473 4.357116 8.686224 8.583708 5.427391 8.055276 5.095426 3.835279 6.808226 5.696455 2.529903 1.490705 4.307860 6.972104 6.162121 2.515409 3.798947 0.000000 1.381366 1.204503 6.400159 6.403999 3.017337 5.746431 3.097357 3.096188 3.821369 4.140003 2.426019 3.488891 4.440326 3.422792 4.572654 4.716937 5.095948 3.811424 0.000000 2.319736 2.433311 4.934987 4.935269 3.647239 4.251518 4.224011 4.397952 4.160709 4.632926 3.663738 4.608935 5.777060 3.609081 4.581557 5.934740 6.419469 4.599794 1.495050 0.000000 3.490397 3.040143 4.129565 4.726927 4.942358 3.767470 5.406424 5.584489 5.253360 6.010493 4.786473 5.575631 6.932724 4.381739 5.912127 6.923687 7.504972 5.330381 2.496494 1.402614 0.000000 2.797670 3.555941 4.725919 4.130256 3.465978 3.767147 4.472572 4.743382 3.926714 4.100472 4.115342 5.086032 6.107573 3.729144 3.628241 6.370804 6.799044 5.115637 2.505384 1.400191 2.442230 0.000000 4.630392 4.396699 2.735713 3.575762 5.857931 2.490601 6.548604 6.804141 6.003620 6.796135 5.997848 6.754647 8.175305 5.127483 6.409253 8.132417 8.753173 6.379545 3.778471 2.416675 1.395238 2.815370 0.000000 4.133557 4.769757 3.574974 2.735619 4.676024 2.490067 5.799565 6.131560 4.880637 5.178855 5.477175 6.357296 7.487268 4.579577 4.384777 7.667635 8.155623 6.203159 3.785590 2.416687 2.816981 1.396075 2.449807 0.000000 4.868709 5.088993 2.317094 2.316927 5.730401 1.485416 6.697215 7.017784 5.828885 6.428769 6.268091 7.074032 8.398871 5.198015 5.748776 8.442495 9.022313 6.746033 4.261028 2.766103 2.411292 2.410028 1.403070 1.401692 0.000000 3.128050 2.246991 8.627950 8.407441 2.127784 7.903210 1.124866 2.138369 2.637461 3.431268 2.905300 4.206430 3.161374 2.660043 4.594160 4.783203 4.363045 5.302523 2.757947 3.945057 4.924223 4.484805 6.130986 5.783090 6.477743 0.000000 4.084901 3.946636 9.929850 9.387791 2.183599 9.071635 1.113406 2.161054 2.748683 2.789883 3.468105 4.634270 2.579466 3.564729 4.256155 4.813131 3.974069 5.974925 4.193358 5.299816 6.460686 5.480827 7.582182 6.764227 7.696704 1.787831 0.000000 4.994598 4.607796 8.975911 8.254256 2.186728 8.085501 2.658362 4.120307 1.111957 2.899655 5.043373 6.409447 4.933463 2.176528 3.739889 6.927608 6.296868 7.502566 4.690962 5.196085 6.256023 5.032761 7.049694 5.986405 6.917111 2.868080 2.476256 0.000000 4.695318 4.755999 7.656867 6.679070 2.134576 6.667885 3.404760 4.627261 1.113076 2.577239 5.150767 6.502651 5.685340 2.165574 2.626719 7.265951 6.914664 7.342267 4.431670 4.447706 5.533929 3.871214 6.057228 4.582052 5.631951 3.703307 3.680667 1.780549 0.000000 4.642626 5.456143 9.619125 8.505751 2.188822 8.548816 2.873845 3.559789 2.706346 1.110706 4.412242 5.495858 4.065431 4.196975 2.179779 5.809273 5.190295 6.622478 5.092283 5.640845 6.991300 5.117877 7.771180 6.134935 7.385677 3.858452 2.744107 2.699398 2.755793 0.000000 3.329979 4.731607 9.129352 8.138880 2.131465 8.084374 2.585872 2.497892 3.424273 1.114570 2.981028 3.880991 3.096895 4.611254 2.163895 4.274139 3.941884 4.938300 4.174007 4.845018 6.241744 4.431367 7.118120 5.594341 6.827260 3.638490 2.946606 3.805491 3.656806 1.783658 0.000000 4.612867 4.990086 11.389553 10.875721 3.906167 10.537094 2.698134 2.162090 4.914270 3.976292 3.392681 3.906353 1.089276 5.715455 5.453100 3.408191 2.151776 5.397033 5.196925 6.517994 7.685357 6.794425 8.917232 8.160288 9.108724 3.372682 2.293661 4.721710 5.738860 3.951824 3.437175 0.000000 3.949606 3.157268 6.043245 5.734012 2.806476 5.302256 3.620749 4.687853 2.181670 4.054302 4.793245 6.135644 6.005400 1.096748 4.182035 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4.770054 4.601263 4.664384 4.242257 2.980386 3.096406 2.580757 5.820006 3.861940 4.788660 5.037008 0.000000 4.851518 5.795792 7.813223 6.385664 2.866170 6.661314 4.295596 5.024501 2.898048 2.192763 5.313378 6.434503 5.966128 4.049016 1.095423 7.172372 6.966119 7.132625 5.093739 4.935457 6.167118 3.904443 6.524794 4.439827 5.767433 4.964018 4.642628 3.500450 2.093339 2.500482 3.090334 6.148114 3.999148 4.877460 4.598089 1.772549 0.000000 4.737252 6.266885 8.581646 7.096389 3.431936 7.401823 4.595636 4.817573 4.110354 2.176463 4.967961 5.790736 5.527333 5.340152 1.095202 6.378742 6.259804 6.445922 5.434102 5.446190 6.776846 4.430638 7.221004 5.076806 6.472601 5.492319 4.954445 4.647088 3.625095 2.582035 2.434319 5.813690 5.270680 5.954983 6.073122 1.775996 1.770334 0.000000 4.522292 5.797873 11.252563 10.990414 6.212560 10.542638 5.423174 3.918031 7.653215 6.205145 3.400693 2.157812 3.410384 8.125937 7.085921 1.088936 2.158591 2.725121 5.608072 6.759761 7.665767 7.205832 8.842152 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7.865671 6.528753 2.761385 4.111437 1.098469 4.792720 5.457425 6.209344 5.788406 7.145658 6.784576 7.387053 6.217925 6.691890 8.252410 8.019549 7.061111 5.301133 5.899149 7.576007 7.540774 8.957360 5.952402 7.555424 6.636096 2.631841 4.835523 1.769011 0.000000 3.402393 4.485890 8.959780 9.107850 6.134363 8.459064 5.643917 4.406530 7.441855 6.577155 3.164294 2.145728 4.809310 7.431237 7.116856 2.935466 4.220210 1.100120 4.157919 4.994555 5.492063 5.737943 6.586919 6.796308 7.153475 5.667512 6.511410 8.112116 8.062551 7.485255 5.864825 5.876301 7.154227 6.905066 8.482759 6.495200 8.046595 7.472959 2.963300 5.009700 1.771944 1.772918 0.000000 3.805270 2.860030 4.804942 5.696928 5.434883 4.652089 5.622626 5.728285 5.758709 6.621464 4.931849 5.625810 7.002915 4.757668 6.722912 6.919018 7.514549 5.361119 2.700444 2.168978 1.093281 3.429651 2.163956 3.910154 3.408415 4.978151 6.651045 6.669160 6.202383 7.570253 6.785713 7.758006 3.993279 4.419101 5.427716 5.886309 7.019640 7.608295 7.618211 8.563438 4.598572 6.316717 5.309347 0.000000 2.588986 3.762316 5.713750 4.824047 2.731240 4.669991 3.891436 4.156781 3.394236 3.086438 3.691373 4.719264 5.457230 3.636688 2.556602 5.887990 6.193889 4.967096 2.708705 2.170634 3.437975 1.107124 3.922223 2.182572 3.424118 4.164927 4.831973 4.462828 3.274382 4.121718 3.418851 6.091747 2.993013 4.085121 4.554570 1.583012 2.976855 3.351137 6.761798 7.231912 4.196926 5.554150 5.743254 4.332388 0.000000 5.579811 5.135271 2.425260 3.905386 6.881529 2.696098 7.497733 7.746702 6.957555 7.870949 6.915529 7.601523 9.100827 5.954850 7.497349 8.977166 9.642048 7.127924 4.667600 3.418880 2.173071 3.911000 1.095794 3.436524 2.169386 6.988212 8.521469 7.971162 7.030311 8.833799 8.191601 9.849067 4.933769 6.016549 6.398526 6.542504 7.579408 8.309417 9.640308 10.721558 6.151762 7.895546 7.207671 2.511746 5.017933 0.000000 4.839773 5.692586 3.905658 2.426231 5.033400 2.696555 6.312720 6.679247 5.176203 5.263287 6.102825 6.967868 7.984435 5.104310 4.191707 8.220785 8.664898 6.845659 4.676714 3.418078 3.912321 2.173719 3.436815 1.095491 2.168437 6.441640 7.201014 6.247203 4.655675 6.148028 5.730804 8.609777 4.162994 5.778359 5.675380 3.265872 4.126466 4.735014 8.991121 9.704345 5.864836 7.309225 7.542074 5.005529 2.529579 4.331061 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3826726 0.1295175 0.1145956</array>
                  </module>
               </module>
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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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                              </property>
                           </atom>
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                           </atom>
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                                 x3="5.644434"
                                 y3="0.088897"
                                 z3="2.116143">
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                                 z3="-0.365424">
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                           </atom>
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                           </atom>
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                                 y3="-2.038669"
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                           </atom>
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                           </atom>
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                                 z3="-2.550924">
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                           </atom>
                           <atom elementType="C"
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                                 x3="-2.256923"
                                 y3="-3.138659"
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                                 x3="-0.16113"
                                 y3="-0.654346"
                                 z3="-0.697255">
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                                 id="a20"
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                                 y3="-0.446643"
                                 z3="-0.253182">
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                                 x3="2.245657"
                                 y3="-0.297255"
                                 z3="-1.255483">
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                                 id="a22"
                                 x3="1.61836"
                                 y3="-0.427376"
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                                 id="a25"
                                 x3="3.932953"
                                 y3="-0.103688"
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                                 z3="-2.062283">
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                                 x3="-3.276577"
                                 y3="2.09353"
                                 z3="-1.267382">
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                                 id="a28"
                                 x3="-1.477084"
                                 y3="3.906459"
                                 z3="-1.231164">
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                                 x3="0.11832"
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                                 z3="-0.565037">
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                                 z3="-0.866021">
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                                 y3="2.455641"
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                                 z3="-2.976961">
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                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                        </bondArray>
                        <formula concise="C19H22N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">320.21429999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H22N2O4/c1-4-20(5-2)13-16-8-6-7-14(3)18(16)25-19(22)15-9-11-17(12-10-15)21(23)24/h6-12H,4-5,13H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,18,9,10,17,16,13,21,22,23,24,7,12,20,8,25,11,19,5,6,2,3,4,1/E:(1,2)(4,5)(9,10)(11,12)(23,24)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:47OO1O1O1NNCC3CCC3C3C3CCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s7;s5;s5;s1s8;s11;s8;s9;s10;s12;s13s16;s12;s1s2;s19;s20;s20;s21;s22;s6s23s24;s7;s7;s9;s9;s10;s10;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s18;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 2.346338 0.000000 7.332275 7.059751 0.000000 6.936438 7.408197 2.281542 0.000000 2.955065 3.176831 7.748198 7.624439 0.000000 6.450280 6.548078 1.291419 1.291579 7.040065 0.000000 3.054698 2.951946 8.832850 8.817701 1.488379 8.167499 0.000000 2.493119 3.128187 9.362446 9.124878 2.550650 8.577169 1.524782 0.000000 4.265474 3.879898 7.597450 7.760885 1.493435 7.075257 2.463048 3.859696 0.000000 3.382861 4.400660 8.274743 7.755510 1.493182 7.406939 2.465745 2.994388 2.471099 0.000000 1.431820 2.851868 8.733239 8.348812 3.127445 7.870703 2.610683 1.419083 4.551368 3.455531 0.000000 2.398850 3.946912 9.609757 9.059945 4.506198 8.686504 3.919375 2.496971 5.953998 4.609786 1.419276 0.000000 3.751856 4.353260 10.778711 10.496514 3.738065 9.981358 2.526859 1.418612 4.921132 3.938360 2.416669 2.836939 0.000000 4.708975 3.498592 7.342796 7.943711 2.554603 7.048037 3.009783 4.426084 1.539869 3.870738 5.062226 6.470049 5.497503 0.000000 4.029647 5.175021 7.467105 6.723020 2.543167 6.538857 3.855153 4.385094 3.036407 1.539705 4.522323 5.594832 5.410259 4.431466 0.000000 3.695669 4.964375 10.988394 10.440390 5.244277 10.072522 4.379181 2.856320 6.659260 5.249711 2.425800 1.414224 2.441822 7.213041 6.411229 0.000000 4.224797 5.134062 11.519689 11.094772 4.941163 10.657584 3.841436 2.469010 6.231071 4.977923 2.797838 2.456982 1.409496 6.804027 6.339342 1.412197 0.000000 2.789094 4.494125 9.258859 8.557915 5.485674 8.288906 5.159541 3.875783 6.913093 5.544392 2.550236 1.515778 4.352567 7.375084 6.225309 2.558246 3.855128 0.000000 1.406645 1.252073 6.475616 6.494012 2.860301 5.778236 3.075569 3.089931 3.793124 3.788689 2.463492 3.567527 4.450933 3.823091 4.333178 4.790236 5.149672 3.918886 0.000000 2.392021 2.438387 5.021557 5.019607 3.511609 4.283780 4.214577 4.423679 4.135495 4.258737 3.740419 4.732010 5.820879 4.161470 4.269602 6.054603 6.514439 4.754335 1.495486 0.000000 3.697222 2.882860 4.180698 4.802984 4.304469 3.778468 5.001196 5.464419 4.497876 5.264578 4.943171 5.971425 6.854799 4.092011 5.195855 7.257115 7.639677 5.991352 2.496348 1.419450 0.000000 2.758762 3.710644 4.806167 4.179997 4.055906 3.780303 4.970624 5.013281 4.783966 4.325461 4.169622 4.964358 6.365943 5.157721 3.946350 6.329257 6.930884 4.744362 2.552007 1.419349 2.458289 0.000000 4.842137 4.287806 2.775757 3.653282 5.358697 2.496262 6.248099 6.750450 5.384323 6.145078 6.178723 7.148186 8.158299 5.028091 5.748730 8.482952 8.929028 7.004759 3.798644 2.452168 1.405780 2.841146 0.000000 4.164187 4.885745 3.652806 2.774082 5.161788 2.495489 6.224908 6.389003 5.629603 5.359362 5.574751 6.324531 7.750137 5.935198 4.645091 7.698310 8.326855 5.963831 3.834604 2.449958 2.836594 1.406595 2.474011 0.000000 5.000983 5.090392 2.381888 2.381721 5.700901 1.485362 6.751487 7.119775 5.871775 6.162772 6.416089 7.273513 8.525202 5.856377 5.486806 8.650816 9.206721 6.969093 4.292979 2.798419 2.421847 2.424970 1.412761 1.412738 0.000000 3.292619 2.341276 8.607126 8.859096 2.102980 8.072497 1.105709 2.134969 2.664233 3.401968 3.001372 4.293850 3.091374 2.587262 4.634907 4.813558 4.334618 5.443117 2.891530 4.081038 4.616454 5.103409 5.931098 6.320975 6.647374 0.000000 4.110921 3.989470 9.757701 9.749422 2.156712 9.115126 1.119670 2.150568 2.723180 2.795820 3.478631 4.642136 2.562970 3.354850 4.256676 4.813426 3.969928 6.002544 4.193075 5.290230 6.017563 6.000396 7.228554 7.216065 7.734806 1.793154 0.000000 5.096316 4.781591 8.616886 8.746100 2.156006 8.105257 2.769473 4.201589 1.121902 2.741556 5.138886 6.492947 5.003252 2.183795 3.430822 7.002218 6.370271 7.593306 4.776791 5.229943 5.615212 5.820809 6.484915 6.667806 6.946028 3.107423 2.554643 0.000000 4.597946 4.441701 6.928777 7.004032 2.102529 6.391202 3.395934 4.646717 1.103449 2.644178 5.129422 6.504210 5.781073 2.157697 2.590861 7.327917 7.025708 7.304006 4.120834 4.074762 4.368152 4.489336 4.998627 5.108487 5.318671 3.654282 3.724497 1.786888 0.000000 4.358404 5.220745 9.241148 8.746828 2.157447 8.409473 2.766989 3.391172 2.751214 1.120828 4.162528 5.241316 4.000122 4.214149 2.186378 5.626865 5.102102 6.327473 4.770479 5.330982 6.264293 5.441161 7.149417 6.438319 7.204500 3.771271 2.628981 2.543511 3.030924 0.000000 2.872789 4.376747 8.630997 7.951970 2.103917 7.674463 2.613929 2.520454 3.404039 1.103975 2.743993 3.702308 3.378994 4.653639 2.164060 4.318536 4.192977 4.626320 3.668683 4.300445 5.500121 4.254053 6.443702 5.413564 6.382786 3.609617 3.055579 3.720857 3.657656 1.783829 0.000000 4.649113 4.961451 11.390580 11.195940 3.979765 10.644448 2.690744 2.167662 4.919046 4.192501 3.411355 3.933441 1.096532 5.483964 5.723445 3.435399 2.174707 5.449058 5.185630 6.531691 7.465056 7.140039 8.768795 8.493242 9.200984 3.235688 2.257800 4.767235 5.856537 3.980415 3.848783 0.000000 4.225375 2.791263 6.476622 7.174617 2.770443 6.207564 3.279097 4.472059 2.188864 4.150421 4.813291 6.185181 5.688415 1.102793 4.584340 7.087533 6.881433 6.907462 3.114458 3.292110 3.048543 4.420184 4.037942 5.160318 4.977063 2.717217 3.920321 3.107320 2.560878 4.739023 4.791199 5.868260 0.000000 4.959463 3.507274 8.248556 8.904743 2.944256 7.976510 2.832361 4.231218 2.216019 4.319583 5.046329 6.401091 5.113736 1.103594 5.165792 6.981708 6.435354 7.432440 4.122424 4.767949 4.738837 5.877816 5.812589 6.780879 6.729527 2.171103 3.000371 2.522696 3.097001 4.527775 4.984497 4.978037 1.785171 0.000000 5.733136 4.491017 7.356051 8.127307 3.480971 7.203936 4.047799 5.501473 2.171478 4.632463 6.151143 7.563150 6.530645 1.105385 4.969771 8.307276 7.863511 8.440139 4.796437 4.912576 4.618104 5.842768 5.323592 6.423743 6.173423 3.655120 4.245628 2.540888 2.422730 4.870068 5.528111 6.432615 1.791421 1.779698 0.000000 3.554912 4.736877 6.477942 5.689307 2.742871 5.501382 4.103282 4.534787 3.304592 2.185422 4.371762 5.424089 5.725076 4.452472 1.103892 6.438773 6.574238 5.828986 3.749383 3.399122 4.338966 2.908001 4.792660 3.542443 4.430439 4.717427 4.744428 3.989446 2.765064 3.106226 2.571152 6.193150 4.337874 5.272623 5.017893 0.000000 4.918010 5.705970 7.444004 6.854949 2.939002 6.632475 4.323220 5.133557 2.865160 2.215275 5.430359 6.589077 6.140427 4.250058 1.103988 7.376557 7.188418 7.265506 4.986666 4.802771 5.486426 4.578255 5.912280 5.078350 5.708555 5.006657 4.579431 3.108046 2.152541 2.517826 3.100374 6.306330 4.544141 5.076731 4.553894 1.789477 0.000000 4.584977 6.054924 8.115970 7.094182 3.474590 7.096575 4.623166 4.911123 4.074335 2.175968 4.970529 5.840688 5.772513 5.511589 1.105332 6.566904 6.544613 6.397361 5.133878 5.070992 6.098215 4.515842 6.580182 5.140322 6.137698 5.511047 4.936591 4.323275 3.650059 2.558713 2.428920 6.104729 5.679812 6.199781 6.042617 1.790822 1.778718 0.000000 4.565063 5.889111 11.737023 11.098906 6.315364 10.792135 5.474859 3.952171 7.744072 6.245999 3.420324 2.168936 3.436702 8.294926 7.335532 1.095853 2.180286 2.760282 5.693571 6.894963 8.108274 7.078529 9.295762 8.405728 9.403140 5.886153 5.883506 8.086787 8.386824 6.611824 5.261849 4.342998 8.134231 8.056918 9.391921 7.334018 8.336199 7.397637 0.000000 5.319507 6.142997 12.611357 12.176431 5.863840 11.749810 4.701468 3.456228 7.081220 5.835737 3.892930 3.447570 2.174938 7.655297 7.222702 2.178538 1.095101 4.734979 6.227151 7.604531 8.711619 8.018875 10.012006 9.411774 10.299950 5.181689 4.628780 7.095800 7.912877 5.803829 5.076935 2.503766 7.813147 7.202109 8.685526 7.544280 8.037639 7.361400 2.513650 0.000000 2.745766 4.804217 8.752309 7.826222 5.413632 7.692821 5.377031 4.228526 6.834301 5.269056 2.881598 2.177898 4.860790 7.438990 5.703838 3.289059 4.501330 1.105425 3.966587 4.511265 5.829850 4.183956 6.691855 5.307465 6.447171 5.778423 6.246047 7.547609 7.067546 6.117198 4.342642 5.935045 6.960746 7.651183 8.458092 5.236207 6.771266 5.765859 3.525641 5.406838 0.000000 3.879933 5.491761 10.231697 9.459976 6.483831 9.249568 6.053249 4.663825 7.931973 6.463348 3.462746 2.168071 4.865193 8.407481 7.171471 2.654086 4.063269 1.102934 4.999574 5.838124 7.050755 5.781231 8.041180 6.945052 7.972205 6.352361 6.808819 8.555827 8.352025 7.166049 5.482136 5.942314 7.966331 8.404547 9.484474 6.825806 8.233583 7.247364 2.393502 4.751157 1.790099 0.000000 2.781139 4.043564 8.707889 8.197408 5.657399 7.826731 5.346139 4.218825 6.985586 5.961807 2.862225 2.176203 4.858925 7.233771 6.596891 3.297399 4.504747 1.105311 3.573968 4.342556 5.426831 4.497898 6.433698 5.664045 6.511607 5.416921 6.288362 7.768983 7.371616 6.829020 5.174128 5.935951 6.630943 7.287884 8.279097 6.069817 7.577961 6.909553 3.541969 5.414067 1.772296 1.789817 0.000000 4.039591 2.538569 4.858480 5.784128 4.423837 4.673606 4.879157 5.443305 4.480346 5.610091 5.085032 6.154440 6.771766 3.730322 5.771201 7.343871 7.612708 6.317372 2.665376 2.167811 1.094518 3.439978 2.181236 3.930688 3.425819 4.270406 5.845883 5.549744 4.548990 6.520956 5.889983 7.301883 2.628521 4.199707 4.243748 5.048282 6.004184 6.747535 8.221325 8.646066 6.336755 7.354863 5.688154 0.000000 2.388583 4.014534 5.781917 4.850297 3.988643 4.669478 4.827408 4.623143 4.971695 3.949430 3.677349 4.312083 5.879318 5.590471 3.625056 5.644984 6.315835 4.056487 2.764868 2.171589 3.441713 1.092461 3.933417 2.177355 3.424561 5.159013 5.817239 5.907585 4.746156 5.052954 3.646531 6.711285 4.993928 6.239624 6.365758 2.679541 4.458409 3.987262 6.341025 7.381396 3.350749 5.055034 4.030645 4.329742 0.000000 5.831392 4.972368 2.429872 3.974295 6.161206 2.692148 7.012479 7.618974 5.989793 7.040193 7.122060 8.113058 9.014691 5.418453 6.643590 9.426384 9.829254 7.984695 4.685817 3.455012 2.190673 3.933485 1.092786 3.452616 2.170615 6.583832 7.948377 7.055469 5.595474 7.993952 7.416403 9.571149 4.428259 6.177177 5.539888 5.734074 6.686033 7.512562 10.247136 10.900393 7.724693 9.009009 7.348893 2.548346 5.025874 0.000000 4.829100 5.860714 3.971168 2.425263 5.859961 2.688989 6.977249 7.053082 6.373011 5.808118 6.189019 6.811831 8.361281 6.840223 4.903148 8.163216 8.856384 6.334401 4.737977 3.453014 3.928955 2.190585 3.451892 1.092846 2.169461 7.192394 7.929413 7.348421 5.766721 6.854370 5.797629 9.126686 6.140223 7.715644 7.303105 3.823942 5.351915 5.183855 8.799419 9.920803 5.530234 7.239198 6.141098 5.023203 2.542251 4.334584 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3774860 0.1250047 0.1111015</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 283 285 285 285 285 MxSgAt= 47 MxSgA2= 47.</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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= 18915 NPrTT= 96732 LenC2= 16309 LenP2D= 50647.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 294 RedAO= T EigKep= 5.21D-04 NBF= 294</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 280 280 280 280 280 MxSgAt= 47 MxSgA2= 47.</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">-1145.44647901582</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.55994408200</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.113465066182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1143.41612725979</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">2.143816822213</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.79996342380</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.383836164013</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1144.91972781057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.880235613233</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.97640882602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-1.056681015454</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1146.01047467245</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.034065846430</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1146.02648168946</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.016007017005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1146.03338795730</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006906267844</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1146.03432205618</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000934098878</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1146.03444864192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000126585741</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1146.03448464695</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036005032</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1146.03449019518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000005548234</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1146.03456426641</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000074071223</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1146.03457179937</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007532959</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1146.03456470547</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007093893</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1146.03457318192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008476452</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1146.03457437934</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001197413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1146.03457446845</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000089115</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1146.03457447411</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005657</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1146.03457447436</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000250</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1146.03457447438</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">-1146.03457447</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.141810681775e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.157544700014e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.627355052869e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      281480 IEndB=      281480 NGot=   939524096 MDV=   939345987</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939345987 LenY=   939259110</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-2.04115996e+00 2.01592629e-01 1.27968905e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="47">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="47">8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001302264 0.000228813 0.012429383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.018256186 -0.002750110 -0.065427390</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.066502023 -0.049287818 -0.049581838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014589815 0.059291775 0.074465067</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012142064 0.012582728 -0.003504920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.067319607 -0.008302348 -0.020810278</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013600544 -0.000877432 -0.010068440</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002857859 0.007909538 -0.005742262</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006457601 -0.004536662 0.006709817</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002690234 -0.012566115 0.000472974</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005117007 -0.007952897 0.004853793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000015336 0.004601771 0.000474475</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001988277 0.003155846 -0.002585560</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002000694 -0.000969100 -0.004432938</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001355272 -0.000549121 0.004173298</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004612314 -0.003270697 0.000992371</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012475124 -0.002732007 0.001190274</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012233451 -0.007712712 0.005058401</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.028424518 0.001243068 0.054117565</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009967545 -0.003182842 -0.009341990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000575376 -0.002670065 -0.007673802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008680194 0.006115423 0.011379365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012795082 -0.005975459 -0.004852099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003722656 0.007478299 0.009954637</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006288992 -0.001395311 -0.002969517</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005490200 0.003931941 0.009910002</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002134297 0.001831882 0.002995578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005139979 0.000284622 -0.000186091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002984125 -0.003456022 -0.003169302</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002060358 0.003240011 -0.002565170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003779329 0.003558518 -0.003589883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001295947 0.004165411 -0.001752153</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002883513 -0.000404996 0.002583152</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000802738 0.000888139 -0.002260279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002155487 0.005800740 -0.004009141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005250673 0.003177557 0.003778107</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003258481 0.005267721 -0.000425248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002286461 0.001783043 0.006020003</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001390486 -0.004160761 0.002130133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004226058 0.000019738 0.000409729</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000187254 0.000208785 -0.000601184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003150509 -0.001903138 0.002848139</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000339840 -0.003880589 -0.002381607</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000886084 0.000001421 -0.000575689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009411239 -0.008490925 -0.009033639</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000282683 0.001236265 0.001867726</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001041372 -0.000975929 -0.001273570</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.074465067</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.015877054</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">-1146.06721057400</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1146.06722157029</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000010996294</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1146.06722116185</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000408442</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1146.06722163490</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000473051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1146.06722165084</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015942</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1146.06722165371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002865</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1146.06722165424</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000532</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1146.06722165477</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000526</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1146.06722165473</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1146.06722165</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">1.140535526877e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.097478614811e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.598194534571e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Two-electron integral symmetry not used.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      281480 IEndB=      281480 NGot=   939524096 MDV=   939345987</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939345987 LenY=   939259110</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /mnt/data/applications/G09/g09/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.kinetic">
                  <module>
                     <scalar dataType="xsd:string" dictRef="g:spintype">alpha</scalar>
                     <array dataType="xsd:integer" dictRef="x:serial" size="294">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294</array>
                     <array dataType="xsd:string" dictRef="x:label" size="294">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="294">-18.820825 -18.805200 -18.805155 -18.770751 -14.215596 -14.003079 -10.046646 -9.985620 -9.973982 -9.955735 -9.945969 -9.945928 -9.942163 -9.941462 -9.930490 -9.929768 -9.928161 -9.924642 -9.923053 -9.913994 -9.913689 -9.913337 -9.899477 -9.889400 -9.887248 -1.114152 -1.022690 -0.958929 -0.949495 -0.846806 -0.826963 -0.792506 -0.756558 -0.722013 -0.715694 -0.701519 -0.692201 -0.673589 -0.660146 -0.634445 -0.613579 -0.594425 -0.584163 -0.566908 -0.552453 -0.539900 -0.528724 -0.512208 -0.498510 -0.482927 -0.473301 -0.458647 -0.450856 -0.444543 -0.434340 -0.429313 -0.426518 -0.424058 -0.412690 -0.410889 -0.408679 -0.398664 -0.392357 -0.386879 -0.382908 -0.376764 -0.374218 -0.364738 -0.353843 -0.349643 -0.348704 -0.344689 -0.335549 -0.332301 -0.325225 -0.320983 -0.317100 -0.311063 -0.310420 -0.301643 -0.292427 -0.282591 -0.274474 -0.265571 -0.262229 -0.261385 -0.244721 -0.242311 -0.226221 -0.219322 -0.178074 -0.147537 -0.090537 -0.072078 -0.045882 -0.043776 -0.008984 0.043156 0.057990 0.075218 0.077595 0.080513 0.084084 0.087483 0.092340 0.103134 0.104798 0.112762 0.115550 0.121841 0.126544 0.129367 0.131946 0.135084 0.137975 0.141876 0.143569 0.145471 0.151067 0.152070 0.158840 0.166141 0.169358 0.170677 0.174167 0.177957 0.184964 0.187211 0.189107 0.193787 0.198283 0.200926 0.207058 0.212228 0.216056 0.223623 0.233796 0.240248 0.243653 0.253115 0.254411 0.260227 0.261161 0.266654 0.281309 0.283186 0.287817 0.291580 0.300194 0.305793 0.309276 0.312733 0.317583 0.324317 0.326926 0.331122 0.333202 0.337994 0.345488 0.353058 0.364123 0.364558 0.365616 0.373583 0.375973 0.378586 0.380902 0.391529 0.393808 0.402240 0.404187 0.408746 0.413611 0.421368 0.423156 0.429114 0.437606 0.447482 0.457025 0.462010 0.471215 0.474370 0.478893 0.483740 0.495281 0.499785 0.521589 0.527306 0.531695 0.537161 0.539967 0.552058 0.556187 0.565091 0.579828 0.591147 0.598724 0.611353 0.615277 0.628127 0.631967 0.647108 0.665612 0.674358 0.679529 0.680186 0.692372 0.712957 0.719316 0.731539 0.762111 0.780085 0.785448 0.797176 0.807363 0.829562 0.842113 0.861934 0.872928 0.882865 0.887892 0.894261 0.903531 0.907072 0.923879 0.946393 0.950479 0.956833 0.964782 0.985965 0.999412 1.021136 1.027506 1.034856 1.038097 1.053392 1.067035 1.070465 1.081364 1.087926 1.096712 1.102309 1.116141 1.134874 1.142883 1.162274 1.174939 1.184820 1.194448 1.201353 1.232068 1.241084 1.251587 1.266624 1.286917 1.293972 1.313898 1.329643 1.347605 1.378500 1.388728 1.417304 1.459221 1.477392 1.539547 1.595782 1.740621 1.774989 1.837423 22.262980 22.327735 22.468715 22.515618 22.544625 22.550337 22.558960 22.579073 22.590999 22.624661 22.634858 22.646842 22.649732 22.661431 22.682796 22.697486 22.700255 22.748606 22.789858 31.338184 31.541825 41.443902 41.549546 41.552627 41.590270</array>
                     <array dataType="xsd:double" dictRef="g:kineticener" size="294">29.114326 29.116632 29.116992 29.116177 22.046811 22.049642 15.956394 15.954670 15.954622 15.953332 15.953388 15.954485 15.953893 15.954016 15.956313 15.954180 15.954635 15.958720 15.958648 15.954703 15.954966 15.955179 15.955918 15.956635 15.956501 2.497335 2.493769 2.819486 2.790538 1.713659 1.582052 1.560728 1.817109 1.525176 1.640532 1.705183 1.391330 1.694206 1.715320 1.580860 1.566597 1.712643 1.668872 1.383079 1.797510 1.472008 1.410893 1.511599 1.799062 1.983462 1.706396 1.971325 1.335347 1.298488 1.721183 1.645738 1.225807 1.262732 1.180461 1.376133 1.811601 1.390869 1.093971 1.333577 1.280023 1.360337 1.156446 1.262519 1.280763 1.646999 1.194094 1.199575 1.395965 1.360404 1.219950 1.261725 1.286131 1.552316 1.335376 1.276229 1.239467 2.065521 2.279022 1.497495 1.408647 2.371423 2.460515 2.535918 1.219301 1.529230 1.693956 2.367759 2.135421 1.420475 1.526604 1.486880 2.082064 2.190962 2.490744 1.299008 1.368072 1.586388 1.489413 1.376653 1.836553 1.483507 1.415249 1.479093 1.290707 1.202324 1.347227 1.231503 1.182718 1.599754 1.385140 1.466520 1.657906 1.250412 1.262462 1.282028 1.372815 1.849218 1.231170 1.343236 1.278921 1.542801 1.733008 1.250506 1.677180 1.659153 1.485266 1.338939 1.788819 1.339775 1.514951 1.835993 1.407733 1.356531 1.403653 1.619085 1.580105 1.446826 1.414358 1.420748 1.550469 1.438270 1.681895 2.112067 1.517388 1.496994 1.453832 1.507255 1.692136 1.770994 1.641468 1.671455 1.971662 1.870273 1.876692 2.042898 1.783908 2.084893 1.711482 1.965558 1.958323 1.961045 1.954021 1.923340 2.035673 2.369086 2.023037 2.089172 2.048657 1.804257 1.862417 2.077891 2.033315 2.115681 2.390579 1.724099 1.941581 2.117501 1.921490 2.138735 1.951145 2.013259 2.107555 2.328260 2.275123 2.151805 2.521685 2.055799 2.318033 2.275823 1.855999 2.030901 2.896559 2.901703 2.917149 2.163699 2.135292 2.252232 2.307310 2.433568 2.562847 2.396189 2.506257 2.475696 2.376414 2.291684 2.444998 2.375912 2.251487 2.295578 2.294886 2.373752 2.736420 2.782838 2.715432 2.810853 2.723486 2.848572 2.934098 2.890350 2.910683 2.825138 2.885817 2.867202 2.850695 2.908285 2.839156 2.959842 3.029235 2.973291 2.853798 3.033791 2.647970 2.707119 2.875842 2.741732 2.848526 2.725031 2.662896 2.755066 2.731570 2.783230 2.708502 2.697848 2.861959 2.817203 2.695407 2.730490 2.838312 2.719915 2.731787 2.881382 2.871879 3.144748 2.823783 3.100179 3.618059 2.985147 3.045202 3.090593 4.705546 3.826449 5.357636 5.199203 5.560687 57.408710 57.407874 57.409470 57.403346 57.407369 57.408634 57.405167 57.410142 57.409966 57.399036 57.388229 57.385448 57.382827 57.399938 57.394435 57.399364 57.395437 57.383175 57.385281 80.066769 80.071320 105.851772 105.839105 105.844071 105.836772</array>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.140535526877D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT23588.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Feb  1 01:28:03 2018</scalar>
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                           <scalar dataType="xsd:string" dictRef="x:label">26  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">27  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">28  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">29  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">30  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">31  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">32  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">33  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">34  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">35  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">36  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">37  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">38  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">39  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">40  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">41  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">42  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">43  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">44  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">45  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">46  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">47  H  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        </list>
                     </module>
                     <array dataType="xsd:integer" dictRef="cc:serial" size="1">1</array>
                     <module cmlx:templateRef="l601.grossorbpop">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="294">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="294">1   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4   O  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6   N  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  H  1S|2S|27  H  1S|2S|28  H  1S|2S|29  H  1S|2S|30  H  1S|2S|31  H  1S|2S|32  H  1S|2S|33  H  1S|2S|34  H  1S|2S|35  H  1S|2S|36  H  1S|2S|37  H  1S|2S|38  H  1S|2S|39  H  1S|2S|40  H  1S|2S|41  H  1S|2S|42  H  1S|2S|43  H  1S|2S|44  H  1S|2S|45  H  1S|2S|46  H  1S|2S|47  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="294">1.13230 0.85934 0.93805 0.92293 1.00816 1.26836 1.16895 0.21783 0.45645 0.34808 1.13251 0.85913 0.97321 0.86944 1.27990 1.03269 1.06712 0.40124 0.37648 0.23327 1.13277 0.85882 0.99180 0.93084 1.14751 1.03772 1.09938 0.33202 0.36844 0.30506 1.13276 0.85882 0.99176 0.93032 1.34705 1.04389 0.89393 0.44001 0.37197 0.19489 1.15946 0.83082 0.83163 0.77683 1.04455 1.04044 0.90327 0.22897 0.24276 0.05506 1.15967 0.83046 0.89495 0.64673 1.00073 0.96127 0.94541 0.17133 0.31058 0.05335 1.17428 0.81403 0.72500 0.70501 0.85690 0.88193 0.91188 0.14028 0.13191 0.17569 1.17436 0.81387 0.75375 0.38031 0.91964 0.86502 0.80730 -0.14376 -0.12219 0.14944 1.17434 0.81422 0.73283 0.61299 0.91660 0.83281 0.87480 0.16020 0.12250 0.05902 1.17434 0.81422 0.73162 0.62294 0.89346 0.93300 0.79887 0.11921 0.16161 0.04486 1.17441 0.81368 0.76251 0.41588 0.71962 0.93118 0.88686 0.01327 0.05282 0.15019 1.17438 0.81390 0.75524 0.40603 0.92205 0.86305 0.80136 -0.14562 -0.05736 0.13190 1.17438 0.81403 0.75109 0.56355 0.91019 0.89873 0.80679 0.08975 0.21041 0.23304 1.17422 0.81431 0.72286 0.70793 0.91618 0.92607 0.87164 0.22706 0.21578 0.14621 1.17423 0.81432 0.72312 0.70605 0.88907 0.92207 0.90107 0.16917 0.23129 0.20334 1.17439 0.81404 0.75191 0.56272 0.91111 0.89471 0.80768 0.07791 0.19605 0.23192 1.17440 0.81413 0.75400 0.52495 0.94035 0.87514 0.79420 0.14421 0.03515 0.17811 1.17418 0.81430 0.72261 0.72772 0.92480 0.89114 0.91709 0.22114 0.18663 0.21898 1.17462 0.81375 0.80587 0.24540 0.88270 0.73315 0.82294 0.09394 0.14871 0.08911 1.17438 0.81382 0.75827 0.49021 0.89546 0.77165 0.93049 -0.07620 0.21882 -0.27012 1.17439 0.81398 0.75394 0.57462 0.91239 0.73877 0.95935 0.02250 0.21934 0.16186 1.17439 0.81395 0.75390 0.58089 0.93775 0.73984 0.93217 0.06987 0.22169 0.10402 1.17437 0.81401 0.75344 0.58042 0.94975 0.74446 0.92274 0.13381 0.21587 0.08558 1.17437 0.81402 0.75425 0.56340 0.91516 0.74452 0.95721 0.06583 0.21609 0.15436 1.17442 0.81397 0.77101 0.36378 0.78385 0.83211 0.94898 -0.07185 0.21721 -0.22082 0.50814 0.21267 0.51181 0.28779 0.51113 0.31179 0.51848 0.25667 0.51107 0.30533 0.51693 0.24824 0.51572 0.24567 0.51043 0.24389 0.51315 0.26056 0.50950 0.27466 0.51088 0.24259 0.51303 0.26723 0.50938 0.27202 0.51587 0.24517 0.51566 0.25493 0.50727 0.25485 0.51135 0.26723 0.50711 0.25021 0.50872 0.21098 0.51024 0.20748 0.50623 0.20334 0.50633 0.20385</matrix>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="47">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="47">O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="47">-0.320434 -0.224983 -0.204359 -0.205409 -0.113793 0.025515 -0.516905 0.402261 -0.300295 -0.294142 0.079579 0.335072 -0.451967 -0.722251 -0.733719 -0.422412 -0.234631 -0.798594 0.189806 0.293209 -0.331136 -0.328475 -0.374460 -0.359222 0.387328 0.279197 0.200406 0.177082 0.224853 0.183601 0.234824 0.238616 0.245683 0.226293 0.215833 0.246533 0.219736 0.218601 0.238954 0.229406 0.237877 0.221415 0.242675 0.280300 0.282283 0.290426 0.289826</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">-2.19451218e+00 3.73500466e-01 1.55822281e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-5.5779 0.9493 0.3961</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.6719</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-174.3116 -138.1488 -148.1873</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.4616 -10.6334 -7.0891</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-20.7624 15.4004 5.3619 -2.4616 -10.6334 -7.0891</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-312.1110 -57.1569 -30.2727 -3.1024 -42.3902 -68.2161 12.1436 -12.9667 -2.0018 16.0714</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10595.8609 -2456.3825 -1526.0215 -287.9630 -516.1509 -208.6379 205.9441 -255.6901 232.8233 -1842.5633 -1895.5147 -665.6639 0.2859 -101.2772 -103.7568</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-1146.0672217</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.933E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.821E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-15.4362996,11.4498456,3.986454,-1.8301368,-7.9056588,-5.2705917</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C19H22N2O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-2.1945122 0.3735005 0.1558223</array>
                  <array dataType="xsd:double" dictRef="cc:forceConstants" size="1">@</array>
               </module>
            </module>
            <molecule formalCharge="0" id="mol9999" spinMultiplicity="1">
               <atomArray>
                  <atom elementType="O"
                        id="a1"
                        x3="-1.0040989"
                        y3="-0.89779663"
                        z3="0.40219212">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">-0.000074461 -0.000027976 0.000020102</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000005003 0.000002242 0.000068397</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000015749 0.000003273 -0.000017316</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000005311 -0.000001767 0.000022026</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000000321 -0.000002841 0.000012533</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000038287 0.000010304 -0.000009938</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">-0.000037132 -0.000019760 -0.000016604</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000004389 -0.000003229 -0.000004774</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000002155 0.000005907 0.000005813</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000002856 -0.000004680 0.000001967</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000084911 0.000030568 -0.000004822</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">-0.000047133 -0.000028491 0.000007197</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000017586 -0.000013558 0.000009292</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000010555 0.000011101 -0.000000507</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000011544 -0.000000329 0.000015520</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000037977 -0.000013836 0.000003157</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000000054 0.000023373 -0.000013665</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">-0.000003093 0.000005472 0.000000479</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000037574 0.000012094 -0.000103349</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">-0.000007747 0.000002613 0.000016871</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000000932 0.000001012 -0.000003333</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.21" size="3">-0.000002448 -0.000005496 -0.000000934</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.22" size="3">-0.000004989 0.000005257 -0.000003160</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.23" size="3">-0.000005726 0.000000060 -0.000002273</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.24" size="3">0.000032615 0.000004269 0.000009068</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.25" size="3">-0.000002677 0.000007227 0.000004996</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.26" size="3">0.000000819 0.000001807 -0.000003818</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.27" size="3">-0.000004675 0.000004343 0.000006821</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.28" size="3">-0.000004858 0.000007766 -0.000000266</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.29" size="3">-0.000002814 -0.000004970 0.000004599</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.30" size="3">0.000000418 0.000000084 0.000006282</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.31" size="3">0.000000377 -0.000002153 -0.000002187</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.32" size="3">0.000003175 -0.000002474 -0.000000235</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.33" size="3">-0.000005343 0.000010699 0.000002802</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.34" size="3">0.000001097 -0.000007372 -0.000001713</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.35" size="3">-0.000014567 0.000005203 -0.000002036</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.36" size="3">-0.000004418 -0.000004707 0.000004489</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.37" size="3">0.000001526 -0.000001827 0.000002180</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.38" size="3">-0.000001936 -0.000001950 -0.000003725</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.39" size="3">0.000002923 -0.000006738 -0.000002552</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.40" size="3">0.000004570 -0.000005607 -0.000006819</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.41" size="3">0.000006775 -0.000005605 -0.000006165</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.42" size="3">0.000003509 -0.000002573 -0.000006079</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.43" size="3">0.000001344 0.000004786 0.000000705</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.44" size="3">0.000002962 0.000002856 -0.000009031</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.45" size="3">0.000001651 0.000005417 0.000001327</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.46" size="3">0.000002615 0.000000204 -0.000001321</array>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.53225587"
                        y3="-0.73426614"
                        z3="-1.89038785"/>
                  <atom elementType="O"
                        id="a3"
                        x3="6.2261915"
                        y3="0.21874658"
                        z3="-0.08615842"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.64443363"
                        y3="0.08889737"
                        z3="2.1161429"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.32372141"
                        y3="1.93787209"
                        z3="-0.3654236"/>
                  <atom elementType="N"
                        id="a6"
                        x3="5.35551575"
                        y3="0.07906336"
                        z3="0.85733202"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.48021352"
                        y3="1.32958888"
                        z3="-1.07801625"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.13117656"
                        y3="0.13826603"
                        z3="-0.38378392"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.73663265"
                        y3="3.06797163"
                        z3="-1.1455191"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.69072454"
                        y3="2.3565077"
                        z3="1.02008889"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.42564934"
                        y3="-0.92707394"
                        z3="0.23353255"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.06886429"
                        y3="-2.03866932"
                        z3="0.83766307"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.54661833"
                        y3="0.04444844"
                        z3="-0.39728035"/>
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                        id="a14"
                        x3="-0.23461071"
                        y3="2.68848815"
                        z3="-2.55092381"/>
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                        id="a15"
                        x3="-0.49405613"
                        y3="2.81980211"
                        z3="1.87099184"/>
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                        id="a16"
                        x3="-4.48178024"
                        y3="-2.08419808"
                        z3="0.79735525"/>
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                        id="a17"
                        x3="-5.22018031"
                        y3="-1.05154006"
                        z3="0.17874153"/>
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                        id="a18"
                        x3="-2.2569228"
                        y3="-3.13865887"
                        z3="1.49215287"/>
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                        id="a19"
                        x3="-0.16112992"
                        y3="-0.65434551"
                        z3="-0.69725529"/>
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                        id="a20"
                        x3="1.25171756"
                        y3="-0.44664284"
                        z3="-0.25318179"/>
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                        id="a21"
                        x3="2.24565667"
                        y3="-0.29725479"
                        z3="-1.25548252"/>
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                        id="a22"
                        x3="1.61836005"
                        y3="-0.42737621"
                        z3="1.11785949"/>
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                        id="a23"
                        x3="3.59445884"
                        y3="-0.1214679"
                        z3="-0.90044755"/>
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                        id="a24"
                        x3="2.9646145"
                        y3="-0.25719807"
                        z3="1.48819356"/>
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                        id="a25"
                        x3="3.93295256"
                        y3="-0.10368812"
                        z3="0.47104829"/>
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                        id="a26"
                        x3="-2.1162382"
                        y3="0.98125825"
                        z3="-2.0622828"/>
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                        id="a27"
                        x3="-3.27657745"
                        y3="2.09353"
                        z3="-1.26738199"/>
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                        id="a28"
                        x3="-1.47708445"
                        y3="3.90645916"
                        z3="-1.23116362"/>
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                        id="a29"
                        x3="0.11832031"
                        y3="3.45487542"
                        z3="-0.56503698"/>
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                        id="a30"
                        x3="-2.46590576"
                        y3="3.16555875"
                        z3="0.99206582"/>
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                        id="a31"
                        x3="-2.16034989"
                        y3="1.48661292"
                        z3="1.51151172"/>
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                        id="a32"
                        x3="-5.119939"
                        y3="0.85313114"
                        z3="-0.86602085"/>
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                        id="a33"
                        x3="0.4329015"
                        y3="1.81191271"
                        z3="-2.50405988"/>
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                        id="a34"
                        x3="-1.05506858"
                        y3="2.45564096"
                        z3="-3.25131781"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.33169176"
                        y3="3.53682098"
                        z3="-2.97696133"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.32221917"
                        y3="2.07812536"
                        z3="1.82422262"/>
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                        id="a37"
                        x3="-0.09315049"
                        y3="3.79692819"
                        z3="1.54960545"/>
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                        id="a38"
                        x3="-0.80749979"
                        y3="2.92519758"
                        z3="2.9256973"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.99932592"
                        y3="-2.93608721"
                        z3="1.25268383"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.31402081"
                        y3="-1.09736792"
                        z3="0.15308084"/>
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                        id="a41"
                        x3="-1.64657293"
                        y3="-2.74775655"
                        z3="2.32679828"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.91622602"
                        y3="-3.93022509"
                        z3="1.88611468"/>
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                        id="a43"
                        x3="-1.55283215"
                        y3="-3.59866114"
                        z3="0.77495884"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.93969429"
                        y3="-0.3327039"
                        z3="-2.30576823"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.8423414"
                        y3="-0.54992152"
                        z3="1.8769696"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.38038597"
                        y3="-0.00426131"
                        z3="-1.65062277"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.27847248"
                        y3="-0.24094164"
                        z3="2.53487439"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">320.21429999999975</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C19H22N2O4/c1-4-20(5-2)13-16-8-6-7-14(3)18(16)25-19(22)15-9-11-17(12-10-15)21(23)24/h6-12H,4-5,13H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,18,9,10,17,16,13,21,22,23,24,7,12,20,8,25,11,19,5,6,2,3,4,1/E:(1,2)(4,5)(9,10)(11,12)(23,24)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:47OO1O1O1NNCC3CCC3C3C3CCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s7;s5;s5;s1s8;s11;s8;s9;s10;s12;s13s16;s12;s1s2;s19;s20;s20;s21;s22;s6s23s24;s7;s7;s9;s9;s10;s10;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s18;s18;s21;s22;s23;s24;/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-KIMIK2031</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000245755</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">1-Feb-2018</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">135</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C19H22N2O4)]</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="-1.0041"
                        y3="-0.8978"
                        z3="0.40219"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.53226"
                        y3="-0.73427"
                        z3="-1.89039"/>
                  <atom elementType="O"
                        id="a3"
                        x3="6.22619"
                        y3="0.21875"
                        z3="-0.08616"/>
                  <atom elementType="O"
                        id="a4"
                        x3="5.64443"
                        y3="0.0889"
                        z3="2.11614"/>
                  <atom elementType="N"
                        id="a5"
                        x3="-1.32372"
                        y3="1.93787"
                        z3="-0.36542"/>
                  <atom elementType="N"
                        id="a6"
                        x3="5.35552"
                        y3="0.07906"
                        z3="0.85733"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-2.48021"
                        y3="1.32959"
                        z3="-1.07802"/>
                  <atom elementType="C"
                        id="a8"
                        x3="-3.13118"
                        y3="0.13827"
                        z3="-0.38378"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-0.73663"
                        y3="3.06797"
                        z3="-1.14552"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.69073"
                        y3="2.35651"
                        z3="1.02009"/>
                  <atom elementType="C"
                        id="a11"
                        x3="-2.42565"
                        y3="-0.92707"
                        z3="0.23353"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-3.06886"
                        y3="-2.03867"
                        z3="0.83766"/>
                  <atom elementType="C"
                        id="a13"
                        x3="-4.54662"
                        y3="0.04445"
                        z3="-0.39728"/>
                  <atom elementType="C"
                        id="a14"
                        x3="-0.23461"
                        y3="2.68849"
                        z3="-2.55092"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-0.49406"
                        y3="2.8198"
                        z3="1.87099"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-4.48178"
                        y3="-2.0842"
                        z3="0.79736"/>
                  <atom elementType="C"
                        id="a17"
                        x3="-5.22018"
                        y3="-1.05154"
                        z3="0.17874"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.25692"
                        y3="-3.13866"
                        z3="1.49215"/>
                  <atom elementType="C"
                        id="a19"
                        x3="-0.16113"
                        y3="-0.65435"
                        z3="-0.69726"/>
                  <atom elementType="C"
                        id="a20"
                        x3="1.25172"
                        y3="-0.44664"
                        z3="-0.25318"/>
                  <atom elementType="C"
                        id="a21"
                        x3="2.24566"
                        y3="-0.29726"
                        z3="-1.25548"/>
                  <atom elementType="C"
                        id="a22"
                        x3="1.61836"
                        y3="-0.42738"
                        z3="1.11786"/>
                  <atom elementType="C"
                        id="a23"
                        x3="3.59446"
                        y3="-0.12147"
                        z3="-0.90045"/>
                  <atom elementType="C"
                        id="a24"
                        x3="2.96462"
                        y3="-0.2572"
                        z3="1.48819"/>
                  <atom elementType="C"
                        id="a25"
                        x3="3.93295"
                        y3="-0.10369"
                        z3="0.47105"/>
                  <atom elementType="H"
                        id="a26"
                        x3="-2.11624"
                        y3="0.98126"
                        z3="-2.06228"/>
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                        id="a27"
                        x3="-3.27658"
                        y3="2.09353"
                        z3="-1.26738"/>
                  <atom elementType="H"
                        id="a28"
                        x3="-1.47708"
                        y3="3.90646"
                        z3="-1.23116"/>
                  <atom elementType="H"
                        id="a29"
                        x3="0.11832"
                        y3="3.45488"
                        z3="-0.56504"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-2.46591"
                        y3="3.16556"
                        z3="0.99207"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.16035"
                        y3="1.48661"
                        z3="1.51151"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-5.11994"
                        y3="0.85313"
                        z3="-0.86602"/>
                  <atom elementType="H"
                        id="a33"
                        x3="0.4329"
                        y3="1.81191"
                        z3="-2.50406"/>
                  <atom elementType="H"
                        id="a34"
                        x3="-1.05507"
                        y3="2.45564"
                        z3="-3.25132"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.33169"
                        y3="3.53682"
                        z3="-2.97696"/>
                  <atom elementType="H"
                        id="a36"
                        x3="0.32222"
                        y3="2.07812"
                        z3="1.82422"/>
                  <atom elementType="H"
                        id="a37"
                        x3="-0.09315"
                        y3="3.79693"
                        z3="1.54961"/>
                  <atom elementType="H"
                        id="a38"
                        x3="-0.8075"
                        y3="2.9252"
                        z3="2.9257"/>
                  <atom elementType="H"
                        id="a39"
                        x3="-4.99933"
                        y3="-2.93609"
                        z3="1.25268"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-6.31402"
                        y3="-1.09737"
                        z3="0.15308"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-1.64657"
                        y3="-2.74776"
                        z3="2.3268"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-2.91623"
                        y3="-3.93023"
                        z3="1.88612"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-1.55283"
                        y3="-3.59866"
                        z3="0.77496"/>
                  <atom elementType="H"
                        id="a44"
                        x3="1.93969"
                        y3="-0.3327"
                        z3="-2.30577"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.84234"
                        y3="-0.54992"
                        z3="1.87697"/>
                  <atom elementType="H"
                        id="a46"
                        x3="4.38039"
                        y3="-0.00426"
                        z3="-1.65062"/>
                  <atom elementType="H"
                        id="a47"
                        x3="3.27847"
                        y3="-0.24094"
                        z3="2.53487"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a11" order="S"/>
                  <bond atomRefs2="a1 a19" order="S"/>
                  <bond atomRefs2="a2 a19" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a5 a9" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a7" order="S"/>
                  <bond atomRefs2="a6 a25" order="S"/>
                  <bond atomRefs2="a7 a8" order="S"/>
                  <bond atomRefs2="a7 a27" order="S"/>
                  <bond atomRefs2="a7 a26" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a9 a14" order="S"/>
                  <bond atomRefs2="a9 a28" order="S"/>
                  <bond atomRefs2="a9 a29" order="S"/>
                  <bond atomRefs2="a10 a15" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a31" order="S"/>
                  <bond atomRefs2="a11 a12" order="S"/>
                  <bond atomRefs2="a12 a18" order="S"/>
                  <bond atomRefs2="a12 a16" order="S"/>
                  <bond atomRefs2="a13 a17" order="S"/>
                  <bond atomRefs2="a13 a32" order="S"/>
                  <bond atomRefs2="a14 a35" order="S"/>
                  <bond atomRefs2="a14 a34" order="S"/>
                  <bond atomRefs2="a14 a33" order="S"/>
                  <bond atomRefs2="a15 a38" order="S"/>
                  <bond atomRefs2="a15 a37" order="S"/>
                  <bond atomRefs2="a15 a36" order="S"/>
                  <bond atomRefs2="a16 a17" order="S"/>
                  <bond atomRefs2="a16 a39" order="S"/>
                  <bond atomRefs2="a17 a40" order="S"/>
                  <bond atomRefs2="a18 a41" order="S"/>
                  <bond atomRefs2="a18 a43" order="S"/>
                  <bond atomRefs2="a18 a42" order="S"/>
                  <bond atomRefs2="a19 a20" order="S"/>
                  <bond atomRefs2="a20 a21" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a23" order="S"/>
                  <bond atomRefs2="a21 a44" order="S"/>
                  <bond atomRefs2="a22 a24" order="S"/>
                  <bond atomRefs2="a22 a45" order="S"/>
                  <bond atomRefs2="a23 a25" order="S"/>
                  <bond atomRefs2="a23 a46" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a24 a47" order="S"/>
               </bondArray>
               <formula concise="C19H22N2O4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">320.21429999999975</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/C19H22N2O4/c1-4-20(5-2)13-16-8-6-7-14(3)18(16)25-19(22)15-9-11-17(12-10-15)21(23)24/h6-12H,4-5,13H2,1-3H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,18,9,10,17,16,13,21,22,23,24,7,12,20,8,25,11,19,5,6,2,3,4,1/E:(1,2)(4,5)(9,10)(11,12)(23,24)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:47OO1O1O1NNCC3CCC3C3C3CCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s7;s5;s5;s1s8;s11;s8;s9;s10;s12;s13s16;s12;s1s2;s19;s20;s20;s21;s22;s6s23s24;s7;s7;s9;s9;s10;s10;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s18;s18;s21;s22;s23;s24;/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-22939.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=000245755-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=7GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000245755</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="47">16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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="47">0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="47">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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">0.000278 0.000057 0.098808 0.025070</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO NO</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.170678e-05</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">2212.6812722142</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">294</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">688</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">294</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:alphae">91</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:betae">91</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">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">47</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">47</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="-1.004099"
                                 y3="-0.897797"
                                 z3="0.402192">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.532256"
                                 y3="-0.734266"
                                 z3="-1.890388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.226192"
                                 y3="0.218747"
                                 z3="-0.086158">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.644434"
                                 y3="0.088897"
                                 z3="2.116143">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.323721"
                                 y3="1.937872"
                                 z3="-0.365424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="5.355516"
                                 y3="0.079063"
                                 z3="0.857332">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.480214"
                                 y3="1.329589"
                                 z3="-1.078016">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.131177"
                                 y3="0.138266"
                                 z3="-0.383784">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.736633"
                                 y3="3.067972"
                                 z3="-1.145519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.690725"
                                 y3="2.356508"
                                 z3="1.020089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.425649"
                                 y3="-0.927074"
                                 z3="0.233533">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.068864"
                                 y3="-2.038669"
                                 z3="0.837663">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.546618"
                                 y3="0.044448"
                                 z3="-0.39728">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.234611"
                                 y3="2.688488"
                                 z3="-2.550924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.494056"
                                 y3="2.819802"
                                 z3="1.870992">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.48178"
                                 y3="-2.084198"
                                 z3="0.797355">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.22018"
                                 y3="-1.05154"
                                 z3="0.178742">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.256923"
                                 y3="-3.138659"
                                 z3="1.492153">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.16113"
                                 y3="-0.654346"
                                 z3="-0.697255">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.251718"
                                 y3="-0.446643"
                                 z3="-0.253182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.245657"
                                 y3="-0.297255"
                                 z3="-1.255483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.61836"
                                 y3="-0.427376"
                                 z3="1.117859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.594459"
                                 y3="-0.121468"
                                 z3="-0.900448">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="2.964615"
                                 y3="-0.257198"
                                 z3="1.488194">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.932953"
                                 y3="-0.103688"
                                 z3="0.471048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.116238"
                                 y3="0.981258"
                                 z3="-2.062283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.276577"
                                 y3="2.09353"
                                 z3="-1.267382">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.477084"
                                 y3="3.906459"
                                 z3="-1.231164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.11832"
                                 y3="3.454875"
                                 z3="-0.565037">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.465906"
                                 y3="3.165559"
                                 z3="0.992066">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.16035"
                                 y3="1.486613"
                                 z3="1.511512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.119939"
                                 y3="0.853131"
                                 z3="-0.866021">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.432901"
                                 y3="1.811913"
                                 z3="-2.50406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.055069"
                                 y3="2.455641"
                                 z3="-3.251318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.331692"
                                 y3="3.536821"
                                 z3="-2.976961">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.322219"
                                 y3="2.078125"
                                 z3="1.824223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.09315"
                                 y3="3.796928"
                                 z3="1.549605">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.8075"
                                 y3="2.925198"
                                 z3="2.925697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-4.999326"
                                 y3="-2.936087"
                                 z3="1.252684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.314021"
                                 y3="-1.097368"
                                 z3="0.153081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.646573"
                                 y3="-2.747757"
                                 z3="2.326798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-2.916226"
                                 y3="-3.930225"
                                 z3="1.886115">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.552832"
                                 y3="-3.598661"
                                 z3="0.774959">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.939694"
                                 y3="-0.332704"
                                 z3="-2.305768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.842341"
                                 y3="-0.549922"
                                 z3="1.87697">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.380386"
                                 y3="-0.004261"
                                 z3="-1.650623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.278472"
                                 y3="-0.240942"
                                 z3="2.534874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                        </bondArray>
                        <formula concise="C19H22N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">320.21429999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H22N2O4/c1-4-20(5-2)13-16-8-6-7-14(3)18(16)25-19(22)15-9-11-17(12-10-15)21(23)24/h6-12H,4-5,13H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,18,9,10,17,16,13,21,22,23,24,7,12,20,8,25,11,19,5,6,2,3,4,1/E:(1,2)(4,5)(9,10)(11,12)(23,24)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:47OO1O1O1NNCC3CCC3C3C3CCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s7;s5;s5;s1s8;s11;s8;s9;s10;s12;s13s16;s12;s1s2;s19;s20;s20;s21;s22;s6s23s24;s7;s7;s9;s9;s10;s10;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s18;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
                     <array dataType="xsd:double" dictRef="cc:distance" size="1128">0.000000 2.346338 0.000000 7.332276 7.059752 0.000000 6.936439 7.408197 2.281542 0.000000 2.955065 3.176831 7.748198 7.624439 0.000000 6.450280 6.548078 1.291418 1.291579 7.040065 0.000000 3.054698 2.951946 8.832851 8.817702 1.488379 8.167500 0.000000 2.493120 3.128188 9.362447 9.124879 2.550650 8.577169 1.524782 0.000000 4.265474 3.879899 7.597451 7.760885 1.493434 7.075257 2.463048 3.859697 0.000000 3.382862 4.400660 8.274743 7.755511 1.493183 7.406940 2.465745 2.994388 2.471099 0.000000 1.431820 2.851868 8.733239 8.348812 3.127445 7.870703 2.610683 1.419084 4.551368 3.455531 0.000000 2.398849 3.946911 9.609757 9.059945 4.506198 8.686504 3.919375 2.496971 5.953998 4.609786 1.419275 0.000000 3.751856 4.353260 10.778711 10.496514 3.738066 9.981358 2.526859 1.418611 4.921132 3.938360 2.416669 2.836938 0.000000 4.708975 3.498592 7.342797 7.943712 2.554603 7.048037 3.009784 4.426084 1.539869 3.870738 5.062226 6.470048 5.497503 0.000000 4.029648 5.175021 7.467105 6.723020 2.543168 6.538857 3.855153 4.385095 3.036408 1.539706 4.522323 5.594832 5.410259 4.431467 0.000000 3.695669 4.964375 10.988395 10.440390 5.244277 10.072521 4.379181 2.856320 6.659260 5.249711 2.425800 1.414224 2.441821 7.213040 6.411229 0.000000 4.224797 5.134062 11.519689 11.094772 4.941163 10.657584 3.841436 2.469009 6.231071 4.977922 2.797838 2.456982 1.409495 6.804027 6.339341 1.412197 0.000000 2.789094 4.494126 9.258860 8.557916 5.485675 8.288906 5.159541 3.875783 6.913094 5.544392 2.550235 1.515778 4.352566 7.375084 6.225309 2.558246 3.855127 0.000000 1.406645 1.252074 6.475617 6.494012 2.860301 5.778236 3.075569 3.089932 3.793125 3.788690 2.463492 3.567526 4.450933 3.823091 4.333179 4.790235 5.149672 3.918886 0.000000 2.392021 2.438388 5.021557 5.019607 3.511609 4.283779 4.214578 4.423680 4.135496 4.258738 3.740419 4.732010 5.820879 4.161471 4.269602 6.054603 6.514440 4.754336 1.495487 0.000000 3.697222 2.882860 4.180698 4.802985 4.304469 3.778469 5.001197 5.464420 4.497877 5.264579 4.943171 5.971425 6.854799 4.092011 5.195856 7.257115 7.639677 5.991353 2.496349 1.419450 0.000000 2.758762 3.710644 4.806168 4.179998 4.055905 3.780303 4.970624 5.013281 4.783966 4.325461 4.169621 4.964357 6.365942 5.157720 3.946350 6.329257 6.930884 4.744362 2.552007 1.419349 2.458289 0.000000 4.842137 4.287806 2.775758 3.653282 5.358696 2.496262 6.248100 6.750451 5.384324 6.145079 6.178723 7.148186 8.158299 5.028091 5.748731 8.482952 8.929028 7.004759 3.798644 2.452168 1.405780 2.841146 0.000000 4.164188 4.885746 3.652806 2.774082 5.161788 2.495489 6.224909 6.389004 5.629604 5.359363 5.574751 6.324531 7.750137 5.935199 4.645091 7.698311 8.326855 5.963832 3.834605 2.449958 2.836595 1.406596 2.474012 0.000000 5.000983 5.090393 2.381887 2.381721 5.700901 1.485361 6.751488 7.119776 5.871776 6.162772 6.416089 7.273514 8.525202 5.856377 5.486807 8.650817 9.206721 6.969094 4.292979 2.798419 2.421847 2.424970 1.412762 1.412738 0.000000 3.292619 2.341275 8.607127 8.859096 2.102980 8.072497 1.105710 2.134970 2.664234 3.401969 3.001373 4.293849 3.091374 2.587262 4.634908 4.813558 4.334618 5.443117 2.891531 4.081039 4.616454 5.103408 5.931098 6.320975 6.647374 0.000000 4.110921 3.989469 9.757701 9.749422 2.156711 9.115126 1.119669 2.150568 2.723179 2.795820 3.478631 4.642136 2.562971 3.354849 4.256675 4.813425 3.969929 6.002544 4.193075 5.290230 6.017563 6.000396 7.228554 7.216065 7.734806 1.793155 0.000000 5.096317 4.781590 8.616886 8.746100 2.156006 8.105257 2.769473 4.201590 1.121902 2.741556 5.138886 6.492947 5.003252 2.183795 3.430822 7.002218 6.370271 7.593306 4.776791 5.229943 5.615212 5.820808 6.484915 6.667806 6.946028 3.107423 2.554643 0.000000 4.597946 4.441701 6.928777 7.004032 2.102528 6.391202 3.395934 4.646717 1.103448 2.644178 5.129422 6.504209 5.781073 2.157697 2.590861 7.327917 7.025707 7.304006 4.120834 4.074762 4.368153 4.489335 4.998627 5.108487 5.318672 3.654282 3.724497 1.786888 0.000000 4.358405 5.220745 9.241149 8.746829 2.157448 8.409474 2.766989 3.391173 2.751214 1.120828 4.162528 5.241315 4.000122 4.214149 2.186379 5.626865 5.102102 6.327474 4.770479 5.330982 6.264294 5.441161 7.149418 6.438320 7.204501 3.771271 2.628981 2.543512 3.030924 0.000000 2.872789 4.376747 8.630998 7.951971 2.103918 7.674464 2.613929 2.520455 3.404039 1.103975 2.743993 3.702308 3.378994 4.653639 2.164060 4.318535 4.192977 4.626321 3.668683 4.300446 5.500122 4.254053 6.443703 5.413565 6.382787 3.609618 3.055579 3.720857 3.657656 1.783830 0.000000 4.649113 4.961451 11.390580 11.195940 3.979765 10.644449 2.690744 2.167662 4.919046 4.192501 3.411356 3.933441 1.096532 5.483964 5.723446 3.435399 2.174707 5.449058 5.185630 6.531692 7.465057 7.140039 8.768795 8.493243 9.200984 3.235688 2.257801 4.767235 5.856537 3.980415 3.848783 0.000000 4.225375 2.791263 6.476623 7.174617 2.770442 6.207565 3.279097 4.472060 2.188864 4.150421 4.813291 6.185180 5.688415 1.102793 4.584340 7.087532 6.881433 6.907462 3.114458 3.292110 3.048544 4.420184 4.037943 5.160319 4.977063 2.717216 3.920320 3.107319 2.560878 4.739023 4.791199 5.868259 0.000000 4.959464 3.507274 8.248557 8.904743 2.944256 7.976511 2.832362 4.231218 2.216019 4.319584 5.046329 6.401090 5.113736 1.103594 5.165792 6.981707 6.435354 7.432440 4.122425 4.767949 4.738838 5.877816 5.812589 6.780880 6.729527 2.171103 3.000371 2.522695 3.097001 4.527776 4.984497 4.978037 1.785171 0.000000 5.733136 4.491017 7.356051 8.127307 3.480970 7.203936 4.047799 5.501473 2.171478 4.632463 6.151143 7.563149 6.530646 1.105385 4.969771 8.307276 7.863511 8.440139 4.796438 4.912576 4.618104 5.842767 5.323592 6.423743 6.173423 3.655120 4.245628 2.540888 2.422730 4.870068 5.528111 6.432615 1.791420 1.779699 0.000000 3.554913 4.736877 6.477943 5.689307 2.742871 5.501382 4.103283 4.534787 3.304593 2.185423 4.371761 5.424089 5.725076 4.452473 1.103892 6.438773 6.574237 5.828986 3.749383 3.399122 4.338967 2.908000 4.792661 3.542443 4.430439 4.717427 4.744427 3.989447 2.765064 3.106226 2.571152 6.193150 4.337874 5.272623 5.017893 0.000000 4.918011 5.705969 7.444003 6.854949 2.939002 6.632475 4.323220 5.133557 2.865160 2.215275 5.430358 6.589076 6.140427 4.250057 1.103988 7.376557 7.188417 7.265506 4.986666 4.802771 5.486426 4.578255 5.912279 5.078350 5.708555 5.006657 4.579431 3.108045 2.152540 2.517826 3.100375 6.306330 4.544141 5.076731 4.553894 1.789478 0.000000 4.584978 6.054925 8.115970 7.094183 3.474590 7.096576 4.623165 4.911123 4.074335 2.175968 4.970528 5.840687 5.772512 5.511589 1.105332 6.566903 6.544612 6.397362 5.133879 5.070992 6.098216 4.515842 6.580183 5.140322 6.137699 5.511047 4.936590 4.323275 3.650058 2.558713 2.428919 6.104729 5.679812 6.199781 6.042616 1.790822 1.778718 0.000000 4.565063 5.889111 11.737024 11.098906 6.315364 10.792135 5.474859 3.952171 7.744072 6.245999 3.420324 2.168936 3.436701 8.294925 7.335531 1.095853 2.180286 2.760282 5.693570 6.894963 8.108274 7.078529 9.295762 8.405728 9.403140 5.886153 5.883506 8.086787 8.386823 6.611824 5.261849 4.342998 8.134231 8.056918 9.391921 7.334018 8.336199 7.397637 0.000000 5.319507 6.142997 12.611357 12.176431 5.863840 11.749811 4.701467 3.456228 7.081220 5.835737 3.892931 3.447571 2.174938 7.655297 7.222703 2.178538 1.095101 4.734979 6.227151 7.604531 8.711620 8.018875 10.012007 9.411774 10.299950 5.181689 4.628781 7.095800 7.912877 5.803829 5.076936 2.503767 7.813147 7.202110 8.685527 7.544279 8.037639 7.361400 2.513650 0.000000 2.745766 4.804218 8.752310 7.826223 5.413632 7.692821 5.377031 4.228526 6.834302 5.269057 2.881598 2.177898 4.860789 7.438990 5.703838 3.289058 4.501329 1.105425 3.966586 4.511265 5.829850 4.183956 6.691855 5.307466 6.447171 5.778423 6.246047 7.547610 7.067546 6.117199 4.342643 5.935045 6.960746 7.651183 8.458092 5.236207 6.771267 5.765860 3.525641 5.406838 0.000000 3.879933 5.491761 10.231698 9.459976 6.483831 9.249568 6.053249 4.663825 7.931973 6.463348 3.462746 2.168072 4.865192 8.407481 7.171471 2.654086 4.063269 1.102934 4.999574 5.838124 7.050755 5.781232 8.041180 6.945053 7.972205 6.352361 6.808819 8.555827 8.352025 7.166049 5.482136 5.942314 7.966331 8.404547 9.484474 6.825806 8.233583 7.247364 2.393502 4.751157 1.790098 0.000000 2.781138 4.043564 8.707890 8.197408 5.657399 7.826731 5.346139 4.218825 6.985586 5.961807 2.862224 2.176203 4.858924 7.233771 6.596890 3.297398 4.504747 1.105311 3.573967 4.342556 5.426831 4.497898 6.433698 5.664045 6.511608 5.416920 6.288362 7.768983 7.371615 6.829020 5.174128 5.935951 6.630944 7.287884 8.279096 6.069816 7.577960 6.909554 3.541969 5.414067 1.772295 1.789817 0.000000 4.039591 2.538568 4.858480 5.784129 4.423836 4.673606 4.879158 5.443305 4.480346 5.610092 5.085031 6.154440 6.771766 3.730322 5.771201 7.343870 7.612707 6.317371 2.665376 2.167810 1.094518 3.439977 2.181236 3.930688 3.425819 4.270406 5.845882 5.549743 4.548989 6.520956 5.889983 7.301883 2.628522 4.199707 4.243748 5.048282 6.004183 6.747535 8.221325 8.646066 6.336755 7.354862 5.688154 0.000000 2.388583 4.014534 5.781918 4.850298 3.988643 4.669479 4.827409 4.623144 4.971695 3.949431 3.677348 4.312082 5.879317 5.590471 3.625056 5.644983 6.315834 4.056486 2.764868 2.171590 3.441714 1.092462 3.933418 2.177356 3.424562 5.159013 5.817239 5.907585 4.746157 5.052955 3.646531 6.711285 4.993929 6.239624 6.365758 2.679541 4.458410 3.987263 6.341024 7.381396 3.350749 5.055033 4.030644 4.329742 0.000000 5.831392 4.972368 2.429873 3.974295 6.161206 2.692148 7.012479 7.618975 5.989794 7.040193 7.122060 8.113058 9.014690 5.418453 6.643590 9.426384 9.829254 7.984696 4.685818 3.455012 2.190673 3.933485 1.092786 3.452616 2.170615 6.583831 7.948376 7.055468 5.595474 7.993953 7.416403 9.571149 4.428259 6.177177 5.539888 5.734074 6.686032 7.512563 10.247136 10.900393 7.724693 9.009010 7.348893 2.548346 5.025875 0.000000 4.829100 5.860713 3.971168 2.425264 5.859961 2.688989 6.977249 7.053082 6.373011 5.808118 6.189018 6.811830 8.361280 6.840223 4.903148 8.163215 8.856383 6.334400 4.737977 3.453013 3.928955 2.190585 3.451892 1.092845 2.169461 7.192393 7.929412 7.348421 5.766721 6.854370 5.797629 9.126686 6.140223 7.715644 7.303104 3.823941 5.351914 5.183855 8.799418 9.920803 5.530234 7.239198 6.141097 5.023202 2.542251 4.334584 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C19H22N2O4</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="-1.029515"
                                 y3="-1.037592"
                                 z3="-0.05381">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.668575"
                                 y3="0.039299"
                                 z3="-2.106936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="6.227256"
                                 y3="-0.144871"
                                 z3="-0.605705">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="5.754552"
                                 y3="-1.148822"
                                 z3="1.387802">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-1.18073"
                                 y3="1.87259"
                                 z3="0.436486">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a6"
                                 x3="5.399682"
                                 y3="-0.623493"
                                 z3="0.262515">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-2.414631"
                                 y3="1.666607"
                                 z3="-0.369944">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-3.11353"
                                 y3="0.325286"
                                 z3="-0.176661">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-0.554458"
                                 y3="3.196678"
                                 z3="0.145074">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.442492"
                                 y3="1.695884"
                                 z3="1.895886">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-2.456307"
                                 y3="-0.930547"
                                 z3="-0.107795">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-3.146406"
                                 y3="-2.162421"
                                 z3="0.0357">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.530777"
                                 y3="0.309125"
                                 z3="-0.116595">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.156411"
                                 y3="3.411154"
                                 z3="-1.326916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.171897"
                                 y3="1.710974"
                                 z3="2.765399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.559017"
                                 y3="-2.123691"
                                 z3="0.091006">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.251439"
                                 y3="-0.895558"
                                 z3="0.010134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.383779"
                                 y3="-3.469925"
                                 z3="0.115806">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.230166"
                                 y3="-0.398806"
                                 z3="-1.019026">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.215552"
                                 y3="-0.457305"
                                 z3="-0.640927">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="2.163494"
                                 y3="0.048959"
                                 z3="-1.568257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="1.654441"
                                 y3="-1.024025"
                                 z3="0.584127">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="3.538393"
                                 y3="0.001192"
                                 z3="-1.27914">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="3.0272"
                                 y3="-1.083113"
                                 z3="0.885046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.949164"
                                 y3="-0.565804"
                                 z3="-0.052079">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-2.129569"
                                 y3="1.7412"
                                 z3="-1.435669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.161807"
                                 y3="2.475287"
                                 z3="-0.166417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.23502"
                                 y3="4.027666"
                                 z3="0.469044">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.355957"
                                 y3="3.269647"
                                 z3="0.764282">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-2.156758"
                                 y3="2.477808"
                                 z3="2.262865">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-1.947961"
                                 y3="0.722624"
                                 z3="2.022489">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="-5.067284"
                                 y3="1.264163"
                                 z3="-0.166046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="0.446676"
                                 y3="2.564874"
                                 z3="-1.696035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-1.027519"
                                 y3="3.526349"
                                 z3="-1.994615">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="0.447212"
                                 y3="4.333394"
                                 z3="-1.410513">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.584282"
                                 y3="1.019428"
                                 z3="2.354868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.281954"
                                 y3="2.714388"
                                 z3="2.842657">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-0.420703"
                                 y3="1.384087"
                                 z3="3.791556">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-5.112797"
                                 y3="-3.063483"
                                 z3="0.195946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-6.345526"
                                 y3="-0.87749"
                                 z3="0.05365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-1.703267"
                                 y3="-3.487594"
                                 z3="0.986757">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-3.077559"
                                 y3="-4.323099"
                                 z3="0.200815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-1.754074"
                                 y3="-3.622723"
                                 z3="-0.779648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="1.800774"
                                 y3="0.465412"
                                 z3="-2.513228">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.912665"
                                 y3="-1.41496"
                                 z3="1.28442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="4.290118"
                                 y3="0.383128"
                                 z3="-1.974278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="3.396186"
                                 y3="-1.515876"
                                 z3="1.818252">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a11" order="S"/>
                           <bond atomRefs2="a1 a19" order="S"/>
                           <bond atomRefs2="a2 a19" order="S"/>
                           <bond atomRefs2="a3 a6" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a5 a9" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a7" order="S"/>
                           <bond atomRefs2="a6 a25" order="S"/>
                           <bond atomRefs2="a7 a8" order="S"/>
                           <bond atomRefs2="a7 a27" order="S"/>
                           <bond atomRefs2="a7 a26" order="S"/>
                           <bond atomRefs2="a8 a11" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a9 a14" order="S"/>
                           <bond atomRefs2="a9 a28" order="S"/>
                           <bond atomRefs2="a9 a29" order="S"/>
                           <bond atomRefs2="a10 a15" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a31" order="S"/>
                           <bond atomRefs2="a11 a12" order="S"/>
                           <bond atomRefs2="a12 a18" order="S"/>
                           <bond atomRefs2="a12 a16" order="S"/>
                           <bond atomRefs2="a13 a17" order="S"/>
                           <bond atomRefs2="a13 a32" order="S"/>
                           <bond atomRefs2="a14 a35" order="S"/>
                           <bond atomRefs2="a14 a34" order="S"/>
                           <bond atomRefs2="a14 a33" order="S"/>
                           <bond atomRefs2="a15 a38" order="S"/>
                           <bond atomRefs2="a15 a37" order="S"/>
                           <bond atomRefs2="a15 a36" order="S"/>
                           <bond atomRefs2="a16 a17" order="S"/>
                           <bond atomRefs2="a16 a39" order="S"/>
                           <bond atomRefs2="a17 a40" order="S"/>
                           <bond atomRefs2="a18 a41" order="S"/>
                           <bond atomRefs2="a18 a43" order="S"/>
                           <bond atomRefs2="a18 a42" order="S"/>
                           <bond atomRefs2="a19 a20" order="S"/>
                           <bond atomRefs2="a20 a21" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a23" order="S"/>
                           <bond atomRefs2="a21 a44" order="S"/>
                           <bond atomRefs2="a22 a24" order="S"/>
                           <bond atomRefs2="a22 a45" order="S"/>
                           <bond atomRefs2="a23 a25" order="S"/>
                           <bond atomRefs2="a23 a46" order="S"/>
                           <bond atomRefs2="a24 a25" order="S"/>
                           <bond atomRefs2="a24 a47" order="S"/>
                        </bondArray>
                        <formula concise="C19H22N2O4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">320.21429999999975</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C19H22N2O4/c1-4-20(5-2)13-16-8-6-7-14(3)18(16)25-19(22)15-9-11-17(12-10-15)21(23)24/h6-12H,4-5,13H2,1-3H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:14,15,18,9,10,17,16,13,21,22,23,24,7,12,20,8,25,11,19,5,6,2,3,4,1/E:(1,2)(4,5)(9,10)(11,12)(23,24)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,22.1,23.1,24.1/rA:47OO1O1O1NNCC3CCC3C3C3CCC3C3CC3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s7;s5;s5;s1s8;s11;s8;s9;s10;s12;s13s16;s12;s1s2;s19;s20;s20;s21;s22;s6s23s24;s7;s7;s9;s9;s10;s10;s13;s14;s14;s14;s15;s15;s15;s16;s17;s18;s18;s18;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.3774860 0.1250047 0.1111015</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= 18915 NPrTT= 96732 LenC2= 16309 LenP2D= 50647.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">LDataN: DoStor=T MaxTD1= 2 Len= 12</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 294 RedAO= T EigKep= 5.21D-04 NBF= 294</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 280 280 280 280 280 MxSgAt= 47 MxSgA2= 47.</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">-1145.46299770223</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.58467162741</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.121673925180</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1143.60375090041</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">1.980920727004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.81399151609</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-2.210240615685</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1145.05244706587</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.761544450227</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1146.01010626203</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.957659196169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1146.04887599939</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.038769737358</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1146.05540382281</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006527823413</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1146.06455929589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.009155473082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1146.06709543342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002536137529</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1146.06724158771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000146154293</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1146.06727777798</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000036190273</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1146.06727864527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000867292</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1146.06719037159</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000088273683</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1146.06719803393</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000007662335</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1146.06719009229</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000007941636</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1146.06719828198</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008189687</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1146.06719950735</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001225371</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1146.06719952790</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1146.06719952990</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001991</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1146.06719952994</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000040</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1146.06719952996</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000022</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">-1146.06719953</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">22</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.140535623405e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.097478872285e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.598194777136e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=      281968 IEndB=      281968 NGot=   939524096 MDV=   939345499</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   939345499 LenY=   939258622</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Integral accuracy reduced to 1.0D-05 until final iterations.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    47.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     48 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=11111111111111111111111111111111111111111111111</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= 939523328 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 750000000 NMat= 144 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 0 Test12= 1.85D-14 1.00D-09 XBig12= 1.67D+03 3.04D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 141 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 1 Test12= 1.85D-14 1.00D-09 XBig12= 2.50D+02 3.26D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 2 Test12= 1.85D-14 1.00D-09 XBig12= 1.25D+00 1.01D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">141 vectors produced by pass 3 Test12= 1.85D-14 1.00D-09 XBig12= 9.48D-04 4.54D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 4 Test12= 1.85D-14 1.00D-09 XBig12= 1.98D-07 3.91D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 5 Test12= 1.85D-14 1.00D-09 XBig12= 2.77D-11 8.56D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 6 Test12= 1.85D-14 1.00D-09 XBig12= 7.95D-15 9.72D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 674 with 144 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 264.48 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">385.955 -12.745 222.551 -4.350 -19.875 184.940</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">707.747 -50.111 418.848 -13.395 -92.182 418.568</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">PT8779.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Feb  1 02:05:00 2018</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="91">-18.82084 -18.80520 -18.80515 -18.77074 -14.21559 -14.00307 -10.04665 -9.98560 -9.97399 -9.95573 -9.94595 -9.94592 -9.94215 -9.94146 -9.93048 -9.92977 -9.92816 -9.92464 -9.92305 -9.91399 -9.91369 -9.91334 -9.89948 -9.88940 -9.88725 -1.11415 -1.02269 -0.95893 -0.94949 -0.84680 -0.82695 -0.79251 -0.75656 -0.72201 -0.71569 -0.70152 -0.69220 -0.67359 -0.66014 -0.63444 -0.61358 -0.59442 -0.58416 -0.56691 -0.55245 -0.53990 -0.52872 -0.51220 -0.49851 -0.48293 -0.47330 -0.45865 -0.45086 -0.44454 -0.43434 -0.42931 -0.42651 -0.42406 -0.41269 -0.41089 -0.40868 -0.39866 -0.39236 -0.38688 -0.38291 -0.37676 -0.37422 -0.36474 -0.35384 -0.34964 -0.34870 -0.34469 -0.33555 -0.33230 -0.32522 -0.32098 -0.31710 -0.31106 -0.31042 -0.30164 -0.29243 -0.28259 -0.27447 -0.26556 -0.26223 -0.26138 -0.24472 -0.24231 -0.22622 -0.21932 -0.17806</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="203">-0.14753 -0.09053 -0.07207 -0.04588 -0.04378 -0.00898 0.04316 0.05799 0.07521 0.07759 0.08052 0.08409 0.08749 0.09235 0.10313 0.10479 0.11277 0.11555 0.12185 0.12655 0.12937 0.13195 0.13509 0.13797 0.14189 0.14358 0.14547 0.15107 0.15207 0.15884 0.16614 0.16935 0.17068 0.17416 0.17796 0.18496 0.18721 0.18911 0.19379 0.19828 0.20092 0.20705 0.21222 0.21605 0.22362 0.23381 0.24025 0.24367 0.25311 0.25441 0.26024 0.26118 0.26671 0.28132 0.28319 0.28782 0.29161 0.30021 0.30581 0.30932 0.31276 0.31758 0.32434 0.32694 0.33112 0.33322 0.33800 0.34549 0.35306 0.36412 0.36459 0.36566 0.37359 0.37599 0.37860 0.38097 0.39158 0.39384 0.40227 0.40419 0.40877 0.41363 0.42136 0.42315 0.42913 0.43761 0.44748 0.45703 0.46200 0.47126 0.47439 0.47888 0.48375 0.49531 0.49977 0.52159 0.52732 0.53170 0.53717 0.53996 0.55207 0.55619 0.56510 0.57983 0.59118 0.59874 0.61136 0.61528 0.62811 0.63194 0.64704 0.66562 0.67435 0.67952 0.68021 0.69238 0.71297 0.71932 0.73155 0.76208 0.78006 0.78545 0.79717 0.80736 0.82960 0.84210 0.86192 0.87296 0.88286 0.88789 0.89425 0.90353 0.90708 0.92389 0.94639 0.95048 0.95683 0.96479 0.98598 0.99941 1.02114 1.02754 1.03487 1.03809 1.05339 1.06704 1.07049 1.08135 1.08793 1.09671 1.10231 1.11615 1.13488 1.14289 1.16228 1.17494 1.18482 1.19444 1.20137 1.23207 1.24111 1.25160 1.26664 1.28694 1.29398 1.31390 1.32967 1.34762 1.37851 1.38878 1.41732 1.45923 1.47743 1.53954 1.59583 1.74060 1.77500 1.83742 22.26299 22.32773 22.46872 22.51562 22.54463 22.55034 22.55897 22.57907 22.59100 22.62466 22.63486 22.64684 22.64973 22.66144 22.68280 22.69749 22.70026 22.74861 22.78986 31.33818 31.54184 41.44390 41.54955 41.55262 41.59027</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="47">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="47">O O O O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="47">-0.320468 -0.224953 -0.204363 -0.205422 -0.113715 0.025474 -0.516846 0.402357 -0.300278 -0.294284 0.079439 0.334934 -0.451870 -0.722304 -0.733611 -0.422398 -0.234643 -0.798591 0.189683 0.293193 -0.330966 -0.328572 -0.374522 -0.359126 0.387483 0.279217 0.200395 0.177115 0.224827 0.183637 0.234860 0.238571 0.245708 0.226308 0.215839 0.246512 0.219713 0.218590 0.238948 0.229420 0.237888 0.221443 0.242678 0.280240 0.282283 0.290410 0.289768</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="25">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="25">O O O O N N C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.320468 -0.224953 -0.204363 -0.205422 -0.113715 0.025474 -0.037234 0.402357 0.101664 0.124213 0.079439 0.334934 -0.213298 -0.034450 -0.048796 -0.183451 -0.005223 -0.096582 0.189683 0.293193 -0.050726 -0.046289 -0.084112 -0.069358 0.387483</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">-2.14984878e+00 3.73577684e-01 4.66541091e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.85954854e+02 -1.27454568e+01 2.22550870e+02 -4.35026970e+00 -1.98753138e+01 1.84940478e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-6.5882 -2.8346 -0.0008 -0.0007 0.0003 6.3744 19.6362 29.0967 40.5383</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="135">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="135">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
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         </module>
      </module>
   </module>
</module>
