<?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-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000189603</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:diffuse">
                  <scalar dataType="xsd:string">(6D, 10F)</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RPBEPBE</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">FOpt</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#p</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(loose,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="-3.90228"
                        y3="0.54668"
                        z3="-0.26203"/>
                  <atom elementType="O"
                        id="a2"
                        x3="-0.2107"
                        y3="-2.63559"
                        z3="-0.16575"/>
                  <atom elementType="O"
                        id="a3"
                        x3="-2.9204"
                        y3="-2.17906"
                        z3="-0.5407"/>
                  <atom elementType="O"
                        id="a4"
                        x3="1.87158"
                        y3="-2.53729"
                        z3="1.28385"/>
                  <atom elementType="N"
                        id="a5"
                        x3="0.01091"
                        y3="3.56093"
                        z3="-0.08645"/>
                  <atom elementType="C"
                        id="a6"
                        x3="0.63495"
                        y3="2.2271"
                        z3="0.21653"/>
                  <atom elementType="C"
                        id="a7"
                        x3="-0.3356"
                        y3="1.0646"
                        z3="0.08456"/>
                  <atom elementType="C"
                        id="a8"
                        x3="1.77862"
                        y3="1.97005"
                        z3="-0.79479"/>
                  <atom elementType="C"
                        id="a9"
                        x3="-1.70593"
                        y3="1.27601"
                        z3="-0.02429"/>
                  <atom elementType="C"
                        id="a10"
                        x3="-1.32916"
                        y3="3.68872"
                        z3="0.57353"/>
                  <atom elementType="C"
                        id="a11"
                        x3="0.22887"
                        y3="-0.24506"
                        z3="0.04029"/>
                  <atom elementType="C"
                        id="a12"
                        x3="-2.28293"
                        y3="2.65932"
                        z3="-0.04327"/>
                  <atom elementType="C"
                        id="a13"
                        x3="2.47467"
                        y3="0.69576"
                        z3="-0.40988"/>
                  <atom elementType="C"
                        id="a14"
                        x3="1.69444"
                        y3="-0.38115"
                        z3="0.09664"/>
                  <atom elementType="C"
                        id="a15"
                        x3="-2.5852"
                        y3="0.16742"
                        z3="-0.17165"/>
                  <atom elementType="C"
                        id="a16"
                        x3="-0.65934"
                        y3="-1.31028"
                        z3="-0.15159"/>
                  <atom elementType="C"
                        id="a17"
                        x3="0.90492"
                        y3="4.6719"
                        z3="0.36265"/>
                  <atom elementType="C"
                        id="a18"
                        x3="-2.05967"
                        y3="-1.13096"
                        z3="-0.25362"/>
                  <atom elementType="C"
                        id="a19"
                        x3="3.86348"
                        y3="0.61239"
                        z3="-0.50273"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.41077"
                        y3="-1.47667"
                        z3="0.62493"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.53423"
                        y3="-0.52661"
                        z3="-0.03265"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.82103"
                        y3="-1.56161"
                        z3="0.5489"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.90957"
                        y3="-0.4896"
                        z3="-0.39086"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.34899"
                        y3="-3.05077"
                        z3="-1.44672"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.89857"
                        y3="-3.2731"
                        z3="0.41848"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.05451"
                        y3="2.19866"
                        z3="1.26155"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.47556"
                        y3="2.82989"
                        z3="-0.82198"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.3644"
                        y3="1.89985"
                        z3="-1.82418"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.71438"
                        y3="4.71385"
                        z3="0.38231"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.28559"
                        y3="3.55891"
                        z3="1.67654"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.50151"
                        y3="2.93132"
                        z3="-1.10148"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.26179"
                        y3="2.6809"
                        z3="0.48147"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.88289"
                        y3="4.57778"
                        z3="-0.13856"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.07723"
                        y3="4.72037"
                        z3="1.44796"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.46925"
                        y3="5.62964"
                        z3="0.03434"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.43454"
                        y3="1.43387"
                        z3="-0.9263"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.61972"
                        y3="-0.58671"
                        z3="-0.11228"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.31127"
                        y3="-2.44146"
                        z3="0.95977"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.8645"
                        y3="-2.58439"
                        z3="1.22192"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.71578"
                        y3="-1.09678"
                        z3="-1.28342"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.82456"
                        y3="0.10457"
                        z3="-0.49193"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.9228"
                        y3="-1.11168"
                        z3="0.50752"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.45156"
                        y3="-3.05858"
                        z3="-2.19241"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.7119"
                        y3="-4.06019"
                        z3="-1.22472"/>
                  <atom elementType="H"
                        id="a45"
                        x3="1.16777"
                        y3="-2.38562"
                        z3="-1.7374"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.9155"
                        y3="-3.76007"
                        z3="0.40659"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.67556"
                        y3="-3.93463"
                        z3="0.02215"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.14851"
                        y3="-2.90491"
                        z3="1.41529"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a39" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
               </bondArray>
               <formula concise="C 20 H 23 N 1 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">318.2182999999998</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/C20H23NO4/c1-21-9-8-12-16-13(21)10-11-6-5-7-14(22)15(11)17(16)19(24-3)20(25-4)18(12)23-2/h5-7,13,22H,8-10H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,23,24,25,21,19,22,12,10,8,13,9,6,20,14,7,11,15,16,18,5,4,1,2,3/CRV:5.3,6.3,7.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:48OOOONCC3CC3CC3CC3C3C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s5;s7;s9s10;s8;s11s13;s1s9;s2s11;s5;s3s15s16;s13;s4s14;s19;s20s21;s1;s2;s3;s6;s8;s8;s10;s10;s12;s12;s17;s17;s17;s19;s21;s22;s4;s23;s23;s23;s24;s24;s24;s25;s25;s25;/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-4264.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=000189603.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(loose,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">000189603</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="51">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 16 17 17 17 19 19 20 21 21 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">15 23 16 24 18 25 20 39 6 10 17 7 8 26 9 11 13 27 28 12 15 12 29 30 14 16 31 32 14 19 20 18 18 33 34 35 21 36 22 22 37 38 40 41 42 43 44 45 46 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.3736 1.4509 1.3993 1.4583 1.3863 1.4551 1.3601 1.0101 1.5034 1.4992 1.4951 1.5201 1.5482 1.1265 1.3908 1.4268 1.5022 1.1072 1.1118 1.4989 1.4226 1.5329 1.1117 1.1115 1.473 1.4001 1.1142 1.1108 1.423 1.3944 1.4115 1.4031 1.4154 1.103 1.1 1.1022 1.4029 1.0864 1.4149 1.3849 1.0901 1.0878 1.0968 1.0957 1.0928 1.0941 1.0954 1.0942 1.0971 1.0947 1.0916</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="91">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">15 16 18 20 6 6 10 5 5 5 7 7 8 6 6 9 6 6 6 13 13 27 7 7 12 5 5 5 12 12 29 7 7 14 9 9 9 10 10 31 8 8 14 11 11 13 1 1 9 2 2 11 5 5 5 33 33 34 3 3 15 13 13 21 4 4 14 19 19 22 20 20 21 1 1 1 40 40 41 2 2 2 43 43 44 3 3 3 46 46 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">23 24 25 39 10 17 17 7 8 26 8 26 26 9 11 11 13 27 28 27 28 28 12 15 15 12 29 30 29 30 30 14 16 16 10 31 32 31 32 32 14 19 19 13 20 20 9 18 18 11 18 18 33 34 35 34 35 35 15 16 16 21 36 36 14 22 22 22 37 37 21 38 38 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="91">118.3154 113.6793 114.9999 113.6984 110.9721 110.5196 109.8111 113.3262 108.8017 111.343 106.736 107.3994 109.0668 121.3062 116.876 121.7951 108.4076 110.6168 109.8812 111.9266 110.8741 105.118 121.3687 119.9087 118.6804 108.7705 108.2161 113.0708 109.5379 110.1987 106.9764 118.5058 116.8472 124.4813 112.0319 108.2291 110.558 109.8928 110.1908 105.7247 118.6278 119.681 121.637 117.5161 126.226 116.2518 112.5997 127.6482 119.7134 121.2368 115.8784 122.7577 109.2866 115.0117 108.6545 108.2544 106.814 108.5137 118.6306 122.2361 118.9189 120.1603 120.2828 119.5514 125.8296 111.9852 122.1626 120.0807 119.7612 120.1507 119.4056 118.5203 122.0724 110.1815 101.5743 109.998 111.8821 110.8565 111.9888 108.6567 102.2099 110.3335 111.9604 111.7655 111.475 109.8777 101.8323 110.1751 111.3356 111.3923 111.8325</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="123">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="123">23 23 15 15 15 24 24 16 16 16 25 25 18 18 18 39 39 10 10 10 17 17 17 6 6 6 17 17 17 6 6 6 10 10 10 5 5 8 8 26 26 5 5 5 7 7 7 26 26 26 6 6 11 11 6 6 9 9 6 6 27 27 28 28 7 7 7 15 15 15 7 7 12 12 5 5 5 29 29 29 30 30 30 7 7 16 16 7 7 14 14 8 8 19 19 8 8 14 14 11 11 13 13 1 1 9 9 2 2 11 11 13 13 36 36 4 4 14 14 19 19 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="123">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="123">15 15 23 23 23 16 16 24 24 24 18 18 25 25 25 20 20 6 6 6 6 6 6 10 10 10 10 10 10 17 17 17 17 17 17 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 15 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 14 14 14 14 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="123">9 18 40 41 42 11 18 43 44 45 15 16 46 47 48 14 22 7 8 26 7 8 26 12 29 30 12 29 30 33 34 35 33 34 35 9 11 9 11 9 11 13 27 28 13 27 28 13 27 28 12 15 12 15 14 16 14 16 14 19 14 19 14 19 10 31 32 10 31 32 1 18 1 18 9 31 32 9 31 32 9 31 32 13 20 13 20 2 18 2 18 11 20 11 20 21 36 21 36 4 22 4 22 3 16 3 16 3 15 3 15 22 37 22 37 21 38 21 38 20 38 20 38</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="123">-178.8827 3.4123 -58.4486 -177.173 64.0597 -81.5724 102.4166 -66.2526 175.264 56.6016 -125.3581 60.0232 -64.8504 177.0487 58.2468 11.2945 -170.4128 44.7434 163.3035 -76.4628 166.8175 -74.6224 45.6113 -65.1453 175.9276 57.6153 172.3687 53.4416 -64.8707 58.0379 -63.9315 174.2435 -179.2083 58.8223 -63.0027 -12.7111 165.5862 -132.4581 45.8393 110.6887 -71.0139 175.0164 51.9447 -63.6728 -62.3569 174.5714 58.9538 53.3848 -69.687 174.6955 1.2153 178.8214 -176.9978 0.6083 -1.2193 -176.7533 177.0692 1.5351 37.2231 -140.1453 159.4997 -17.8686 -83.474 99.1577 -21.2394 100.0754 -144.5674 161.1258 -77.5593 37.7978 179.8531 -2.239 -2.4767 175.4312 52.2056 -68.1462 175.7402 170.3007 49.9489 -66.1648 -72.2687 167.3796 51.2659 -28.1513 150.9172 147.014 -33.9175 -177.8748 -2.143 6.8869 -177.3813 8.1589 -171.0033 -174.5267 6.3111 174.201 -4.9365 -3.0858 177.7768 -6.5146 175.3557 172.5643 -5.5654 4.4166 179.2168 -173.1438 1.6565 -8.874 176.5223 175.1819 0.5781 -1.2407 179.7443 177.903 -1.112 -176.7978 2.7284 1.567 -178.9068 1.9875 -177.5212 -179.0014 1.4899</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="123">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">275</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">288</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <module cmlx:templateRef="natoms">
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 19306 NPrTT= 98497 LenC2= 17049 LenP2D= 53641.</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= 296 RedAO= T EigKep= 9.52D-05 NBF= 296</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296</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 22 out of a maximum of 275</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="138">0.00155 0.00261 0.00510 0.00572 0.00761 0.00866 0.00950 0.01176 0.01266 0.01344 0.01350 0.01492 0.01606 0.01753 0.01787 0.01874 0.01926 0.01961 0.01978 0.02038 0.02064 0.02087 0.02110 0.02139 0.02192 0.02235 0.02422 0.03053 0.03249 0.03914 0.04411 0.04490 0.05182 0.05488 0.05866 0.06007 0.06608 0.06783 0.07245 0.08539 0.08758 0.08903 0.09202 0.09309 0.09996 0.10084 0.10299 0.10587 0.10601 0.10695 0.11193 0.12829 0.14370 0.15534 0.15810 0.15886 0.15923 0.15991 0.15994 0.15998 0.16000 0.16001 0.16005 0.16007 0.16018 0.16044 0.16137 0.16330 0.17084 0.18033 0.19406 0.20772 0.21034 0.22190 0.23294 0.23703 0.23789 0.24471 0.24599 0.24832 0.24951 0.25250 0.26061 0.26669 0.27177 0.28893 0.29428 0.29529 0.30836 0.30958 0.31438 0.32022 0.32210 0.32350 0.32420 0.32508 0.32531 0.32786 0.32824 0.33164 0.33386 0.33458 0.33548 0.33932 0.34059 0.34156 0.34202 0.34251 0.34300 0.34391 0.34437 0.34554 0.34703 0.34908 0.35062 0.35212 0.36800 0.37800 0.37929 0.38074 0.38413 0.40178 0.41400 0.42339 0.42432 0.43225 0.44667 0.44908 0.45259 0.45654 0.45937 0.47358 0.48380 0.49277 0.50061 0.56097 1.19383 1.33146</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="3">RFO step: Lambda=-2.17073715D-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">0.00106838 0.00000138 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="3">0.00000070 0.00000019 0.00000019</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="265">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123</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">0.000035 0.000006 0.006106 0.001068</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">-5.867391e-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="51">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="51">1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 15 16 17 17 17 19 19 20 21 21 22 23 23 23 24 24 24 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="51">15 23 16 24 18 25 20 39 6 10 17 7 8 26 9 11 13 27 28 12 15 12 29 30 14 16 31 32 14 19 20 18 18 33 34 35 21 36 22 22 37 38 40 41 42 43 44 45 46 47 48</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="51">1.4006 1.4727 1.4307 1.4831 1.4168 1.4814 1.3911 1.0182 1.485 1.4832 1.4787 1.5331 1.5475 1.1263 1.4091 1.4409 1.518 1.1023 1.1083 1.517 1.4282 1.5319 1.1052 1.1214 1.4976 1.4171 1.107 1.1051 1.4355 1.4085 1.4398 1.4165 1.4199 1.1024 1.1199 1.104 1.4148 1.0958 1.4194 1.4036 1.0956 1.094 1.1007 1.1013 1.1069 1.1029 1.1005 1.1046 1.1029 1.101 1.1078</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="51">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="91">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="91">15 16 18 20 6 6 10 5 5 5 7 7 8 6 6 9 6 6 6 13 13 27 7 7 12 5 5 5 12 12 29 7 7 14 9 9 9 10 10 31 8 8 14 11 11 13 1 1 9 2 2 11 5 5 5 33 33 34 3 3 15 13 13 21 4 4 14 19 19 22 20 20 21 1 1 1 40 40 41 2 2 2 43 43 44 3 3 3 46 46 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="91">1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="91">23 24 25 39 10 17 17 7 8 26 8 26 26 9 11 11 13 27 28 27 28 28 12 15 15 12 29 30 29 30 30 14 16 16 10 31 32 31 32 32 14 19 19 13 20 20 9 18 18 11 18 18 33 34 35 34 35 35 15 16 16 21 36 36 14 22 22 22 37 37 21 38 38 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="91">121.224 114.3685 115.3945 109.5972 111.1274 112.3741 111.1886 113.0116 112.1573 109.8592 106.6759 107.6492 107.2073 121.0428 117.2358 121.6921 108.6249 111.2031 107.9056 109.3453 112.2021 107.5749 120.9566 120.5278 118.5147 110.0318 108.2998 111.4958 109.7554 109.9304 107.2638 119.2455 115.8252 124.8824 111.4496 109.3264 109.6243 109.4216 110.6644 106.2094 118.1469 120.281 121.4796 116.7941 125.9141 117.199 114.3527 126.2751 119.2949 120.3412 115.8629 123.7746 111.0353 112.9972 108.9986 108.0289 107.4534 108.1409 120.9185 119.9141 118.8232 120.3068 119.3295 120.3561 124.5777 114.8368 120.5337 119.5435 120.4496 120.0033 120.9121 117.2125 121.8751 111.2705 104.306 110.9339 110.9449 109.6278 109.658 108.9013 105.8902 109.8524 110.749 110.9444 110.3677 110.5595 105.4159 110.4031 110.3833 110.0398 109.9524</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="91">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="122">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="122">23 23 15 15 15 24 24 16 16 16 25 25 18 18 18 39 39 10 10 10 17 17 17 6 6 6 17 17 17 6 6 6 10 10 10 5 5 8 8 26 26 5 5 5 7 7 7 26 26 26 6 6 11 11 6 6 9 9 6 6 27 27 28 28 7 7 7 15 15 15 7 7 12 12 5 5 5 29 29 29 30 30 30 7 7 16 16 7 7 14 14 8 8 19 19 8 8 14 14 11 11 13 13 1 1 9 9 2 2 11 11 13 13 36 36 4 4 14 14 19 19 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="122">1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="122">15 15 23 23 23 16 16 24 24 24 18 18 25 25 25 20 20 6 6 6 6 6 6 10 10 10 10 10 10 17 17 17 17 17 17 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 15 15 15 15 12 12 12 12 12 12 12 12 12 14 14 14 14 16 16 16 16 14 14 14 14 19 19 19 19 20 20 20 20 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="122">9 18 40 41 42 11 18 43 44 45 15 16 46 47 48 14 22 7 8 26 7 8 26 12 29 30 12 29 30 33 34 35 33 34 35 9 11 9 11 9 11 13 27 28 13 27 28 13 27 28 12 15 12 15 14 16 14 16 14 19 14 19 14 19 10 31 32 10 31 32 1 18 1 18 9 31 32 9 31 32 9 31 32 13 20 13 20 2 18 2 18 11 20 11 20 21 36 21 36 4 22 4 22 3 16 3 16 3 15 3 15 22 37 22 37 21 38 21 38 20 38 20</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="122">-160.1737 23.0674 -69.785 170.5353 52.5493 -94.3267 84.0577 -63.2875 177.581 58.4033 -116.7784 70.0368 -59.3465 -178.6409 62.6584 31.312 -151.3039 45.9185 166.5542 -74.322 171.2352 -68.1291 50.9948 -66.7438 173.2885 55.5013 167.279 47.3113 -70.476 63.012 -58.5514 -178.8065 -171.7048 66.7319 -53.5232 -11.8141 166.2522 -135.5228 42.5434 109.6818 -72.252 172.4295 52.0521 -65.7038 -63.3344 176.2882 58.5323 51.7592 -68.6182 173.626 -2.3136 178.044 179.7071 0.0648 1.5848 -176.0457 179.6376 2.0071 42.8945 -133.6622 164.4163 -12.1403 -76.3129 107.1305 -16.9333 104.157 -139.7958 162.7161 -76.1935 39.8536 -178.4434 -1.4393 1.9056 178.9098 50.4618 -70.5729 172.7269 169.5431 48.5084 -68.1918 -72.7051 166.2602 49.5601 -26.017 150.3675 151.3829 -32.2325 175.3699 -2.8811 -2.1098 179.6392 2.0249 -174.6832 178.5382 1.83 175.4718 -3.5228 -0.968 -179.9626 -0.4977 -177.7414 175.8738 -1.3699 3.9969 177.2546 -172.6172 0.6405 -3.3825 -176.7096 174.9401 1.613 -0.416 -179.7277 178.5683 -0.7435 -177.4444 2.395 0.0551 179.8945 0.8655 -178.9663 -179.8196</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="122">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="-3.902277"
                                 y3="0.546683"
                                 z3="-0.262031">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.210704"
                                 y3="-2.635587"
                                 z3="-0.165752">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.9204"
                                 y3="-2.179059"
                                 z3="-0.540698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.871575"
                                 y3="-2.537292"
                                 z3="1.283846">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.010912"
                                 y3="3.560933"
                                 z3="-0.086449">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.634948"
                                 y3="2.227104"
                                 z3="0.216525">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.335597"
                                 y3="1.064601"
                                 z3="0.084558">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.778616"
                                 y3="1.970047"
                                 z3="-0.794787">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.705931"
                                 y3="1.276014"
                                 z3="-0.024294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.329157"
                                 y3="3.688716"
                                 z3="0.573532">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.228867"
                                 y3="-0.245064"
                                 z3="0.040286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.282933"
                                 y3="2.659316"
                                 z3="-0.043274">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.474671"
                                 y3="0.695759"
                                 z3="-0.409877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.694441"
                                 y3="-0.381154"
                                 z3="0.096635">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.585201"
                                 y3="0.167415"
                                 z3="-0.171648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.65934"
                                 y3="-1.310282"
                                 z3="-0.151589">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.904917"
                                 y3="4.671903"
                                 z3="0.362654">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.059667"
                                 y3="-1.130964"
                                 z3="-0.253623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.863479"
                                 y3="0.612387"
                                 z3="-0.502727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.410769"
                                 y3="-1.476667"
                                 z3="0.624929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.534229"
                                 y3="-0.526614"
                                 z3="-0.032652">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.821031"
                                 y3="-1.561609"
                                 z3="0.548904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.909567"
                                 y3="-0.489604"
                                 z3="-0.390855">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.348994"
                                 y3="-3.050771"
                                 z3="-1.446722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.898571"
                                 y3="-3.2731"
                                 z3="0.418476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.054512"
                                 y3="2.198663"
                                 z3="1.261555">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.47556"
                                 y3="2.829885"
                                 z3="-0.821982">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H"
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                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.285588"
                                 y3="3.558914"
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                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.501511"
                                 y3="2.931318"
                                 z3="-1.101476">
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                           <atom elementType="H"
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                                 x3="-3.26179"
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                           <atom elementType="H"
                                 id="a33"
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                           <atom elementType="H"
                                 id="a34"
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                                 y3="4.72037"
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                           <atom elementType="H"
                                 id="a35"
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                                 y3="5.62964"
                                 z3="0.03434">
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                           <atom elementType="H"
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                           <atom elementType="H"
                                 id="a40"
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                                 z3="-0.491931">
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                           <atom elementType="H"
                                 id="a43"
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                                 z3="-2.192409">
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                                 id="a44"
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                                 z3="-1.224722">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="1.167771"
                                 y3="-2.385623"
                                 z3="-1.737404">
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.915502"
                                 y3="-3.760069"
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                           </atom>
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                                 id="a47"
                                 x3="-3.675561"
                                 y3="-3.934629"
                                 z3="0.02215">
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.148514"
                                 y3="-2.904913"
                                 z3="1.415291">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a39" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 23 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">318.2182999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H23NO4/c1-21-9-8-12-16-13(21)10-11-6-5-7-14(22)15(11)17(16)19(24-3)20(25-4)18(12)23-2/h5-7,13,22H,8-10H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,23,24,25,21,19,22,12,10,8,13,9,6,20,14,7,11,15,16,18,5,4,1,2,3/CRV:5.3,6.3,7.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:48OOOONCC3CC3CC3CC3C3C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s5;s7;s9s10;s8;s11s13;s1s9;s2s11;s5;s3s15s16;s13;s4s14;s19;s20s21;s1;s2;s3;s6;s8;s8;s10;s10;s12;s12;s17;s17;s17;s19;s21;s22;s4;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2784320 0.2245435 0.1317939</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l601.orbital.closedshell">
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                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                        <scalar dataType="xsd:string" dictRef="x:label">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>
                        <scalar dataType="xsd:string" dictRef="x:label">48  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="296">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296</array>
                     <array dataType="xsd:string"
                            delimiter="|"
                            dictRef="x:label"
                            size="296">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  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|48  H  1S|2S</array>
                     <matrix cols="1"
                             dataType="xsd:double"
                             dictRef="g:totaloccup"
                             rows="296">1.13227 0.85939 0.94275 0.88878 0.98198 1.16498 1.30729 0.16094 0.32940 0.47088 1.13222 0.85951 0.92413 0.93973 1.29995 1.07291 1.09117 0.43759 0.28404 0.33489 1.13227 0.85944 0.93678 0.90736 1.24301 1.03882 1.17318 0.39679 0.20357 0.39847 1.13222 0.85951 0.94052 0.89388 1.09930 1.15468 1.23084 0.27362 0.38747 0.45618 1.15954 0.83068 0.83799 0.81305 0.89594 0.88280 1.18989 0.06011 0.06988 0.38440 1.17435 0.81392 0.72401 0.64561 0.87680 0.81143 0.90603 0.07214 -0.00477 0.15601 1.17429 0.81360 0.74651 0.44185 0.92253 0.90302 0.78944 -0.05062 -0.03713 0.19518 1.17423 0.81404 0.72072 0.69452 0.89887 0.89099 0.89717 0.24845 0.17551 0.17964 1.17428 0.81369 0.74735 0.43007 0.92243 0.90571 0.79671 -0.13957 -0.08890 0.21286 1.17434 0.81417 0.72944 0.64154 0.80405 0.92332 0.89829 0.04187 0.18402 0.20132 1.17422 0.81368 0.74013 0.46671 0.90808 0.92169 0.82183 -0.09190 -0.23194 0.22632 1.17420 0.81414 0.72190 0.64144 0.91530 0.85992 0.92032 0.17917 0.09469 0.20979 1.17435 0.81371 0.75472 0.39652 0.93372 0.88441 0.78064 -0.15366 -0.14765 0.11476 1.17419 0.81377 0.73614 0.46804 0.89825 0.90426 0.85728 -0.03050 0.06058 0.16685 1.17432 0.81373 0.76418 0.35607 0.78257 0.95583 0.83850 -0.03512 0.15313 0.21003 1.17431 0.81370 0.75500 0.36642 0.92254 0.77824 0.87518 0.12899 -0.07290 0.24943 1.17428 0.81425 0.73516 0.69214 0.89529 0.85789 0.92936 0.17876 0.16253 0.20855 1.17426 0.81382 0.75338 0.33447 0.88291 0.83607 0.87438 0.11241 -0.00628 0.22685 1.17430 0.81400 0.74464 0.56279 0.92079 0.90891 0.82077 0.11708 0.20586 0.25436 1.17440 0.81379 0.77124 0.33140 0.93440 0.81872 0.80135 0.00170 0.06969 0.14242 1.17438 0.81409 0.75524 0.51112 0.94319 0.89280 0.78623 0.14553 -0.00094 0.18529 1.17431 0.81405 0.74783 0.54068 0.90272 0.91708 0.82645 0.08637 0.16472 0.22757 1.17434 0.81419 0.75407 0.67681 0.81284 0.85304 0.97781 0.12270 0.11454 0.20098 1.17435 0.81419 0.74950 0.69401 0.93895 0.95270 0.74813 0.16759 0.19272 0.08945 1.17434 0.81424 0.74976 0.68253 0.99572 0.80035 0.85090 0.21069 0.11661 0.13989 0.50702 0.27221 0.51503 0.25884 0.50645 0.24616 0.51420 0.27115 0.51450 0.28832 0.50705 0.25019 0.50722 0.25279 0.51587 0.26389 0.51545 0.28364 0.51455 0.25176 0.52129 0.23386 0.51965 0.25367 0.51451 0.22951 0.45496 0.15033 0.51184 0.23608 0.51798 0.26029 0.51970 0.26462 0.51615 0.24448 0.51551 0.24924 0.51510 0.22852 0.50947 0.21988 0.51764 0.25640 0.51918 0.26749</matrix>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.1799 -0.4155 -0.3307</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2437</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-137.1309 -134.5467 -149.2777</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.3226 -6.3308 5.9501</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">3.1875 5.7718 -8.9593 10.3226 -6.3308 5.9501</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">1.5639 -45.9529 13.1082 -5.4772 -28.8885 0.9323 -0.2654 -22.0598 6.7591 8.5374</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5161.9883 -4354.5286 -487.6177 31.2346 -99.8695 18.4357 31.6809 -88.0539 -34.0877 -1655.7976 -1077.9817 -867.6159 -57.0882 -74.6536 -1.5934</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.903837"
                                 y3="0.486519"
                                 z3="-0.404329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.111329"
                                 y3="-2.656996"
                                 z3="-0.36312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.823125"
                                 y3="-2.275953"
                                 z3="-0.638485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.861109"
                                 y3="-2.638432"
                                 z3="1.218848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.017276"
                                 y3="3.561249"
                                 z3="-0.148272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.668657"
                                 y3="2.260615"
                                 z3="0.150689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.286732"
                                 y3="1.068435"
                                 z3="0.022723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.862895"
                                 y3="1.975768"
                                 z3="-0.791389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.677135"
                                 y3="1.261418"
                                 z3="-0.100118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.296117"
                                 y3="3.670273"
                                 z3="0.532137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.300713"
                                 y3="-0.246916"
                                 z3="-0.009384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.278517"
                                 y3="2.65349"
                                 z3="-0.057453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.580928"
                                 y3="0.731374"
                                 z3="-0.301283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.786217"
                                 y3="-0.388107"
                                 z3="0.117962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.553158"
                                 y3="0.144891"
                                 z3="-0.260416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.600727"
                                 y3="-1.320748"
                                 z3="-0.215651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.885141"
                                 y3="4.713411"
                                 z3="0.177286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.007303"
                                 y3="-1.160576"
                                 z3="-0.325773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.985459"
                                 y3="0.716784"
                                 z3="-0.196246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.481908"
                                 y3="-1.51216"
                                 z3="0.688553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.648929"
                                 y3="-0.40713"
                                 z3="0.349964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.897252"
                                 y3="-1.505663"
                                 z3="0.795316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.971079"
                                 y3="-0.495913"
                                 z3="-0.150012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.092747"
                                 y3="-3.082234"
                                 z3="-1.769171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-2.942856"
                                 y3="-3.294941"
                                 z3="0.430057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="1.068731"
                                 y3="2.266125"
                                 z3="1.203501">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="2.568802"
                                 y3="2.822225"
                                 z3="-0.807362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.464893"
                                 y3="1.852505"
                                 z3="-1.818385">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="-1.682105"
                                 y3="4.694584"
                                 z3="0.379405">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.200281"
                                 y3="3.512225"
                                 z3="1.638165">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="-2.557931"
                                 y3="2.963436"
                                 z3="-1.08275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
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                           </atom>
                           <atom elementType="H"
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                           <atom elementType="H"
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                                 x3="1.194428"
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                           </atom>
                           <atom elementType="H"
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                                 y3="5.647716"
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                           </atom>
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                                 y3="-2.813827"
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                           </atom>
                           <atom elementType="H"
                                 id="a40"
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                                 z3="-0.924387">
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                           </atom>
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                                 z3="-0.171403">
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                                 x3="-4.85028"
                                 y3="-0.961978"
                                 z3="0.846699">
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                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-0.880791"
                                 y3="-3.0820"
                                 z3="-2.287368">
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                                 id="a44"
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                                 y3="-4.100419"
                                 z3="-1.718874">
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                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="0.805389"
                                 y3="-2.401087"
                                 z3="-2.267386">
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                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-1.951064"
                                 y3="-3.700466"
                                 z3="0.691431">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-3.582093"
                                 y3="-4.086532"
                                 z3="0.009305">
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                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-3.423139"
                                 y3="-2.858506"
                                 z3="1.327836">
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a39" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 23 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">318.2182999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H23NO4/c1-21-9-8-12-16-13(21)10-11-6-5-7-14(22)15(11)17(16)19(24-3)20(25-4)18(12)23-2/h5-7,13,22H,8-10H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,23,24,25,21,19,22,12,10,8,13,9,6,20,14,7,11,15,16,18,5,4,1,2,3/CRV:5.3,6.3,7.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:48OOOONCC3CC3CC3CC3C3C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s5;s7;s9s10;s8;s11s13;s1s9;s2s11;s5;s3s15s16;s13;s4s14;s19;s20s21;s1;s2;s3;s6;s8;s8;s10;s10;s12;s12;s17;s17;s17;s19;s21;s22;s4;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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6.049608 5.334290 7.977010 6.756805 7.015745 6.886352 7.653768 7.573185 8.521031 5.804428 5.328249 3.445588 0.000000 2.134567 5.097673 2.399777 7.303230 7.004282 6.757246 5.337821 7.584290 4.252183 6.342454 5.464171 4.852010 7.854607 6.910205 2.896118 4.443092 8.461005 3.041222 9.220036 7.644399 9.758482 9.051750 1.100661 5.456202 3.174937 7.331897 8.597143 7.226490 6.949193 6.621886 4.890121 4.532378 9.060992 8.896053 8.781709 9.974085 10.847823 9.666976 6.386596 0.000000 2.045310 6.412154 3.912841 8.344421 6.854902 6.921446 5.698219 8.009209 4.379196 5.868317 6.210746 4.432499 8.503885 7.705341 3.346691 5.484451 8.212184 4.092402 9.903182 8.576733 10.572212 9.972940 1.101313 6.968448 4.539611 7.425061 8.917328 7.746501 6.261739 6.083074 4.494450 3.756331 8.975701 8.594593 8.351126 10.567906 11.666721 10.658052 7.531455 1.814104 0.000000 2.135174 5.176331 2.835782 6.927607 6.718827 6.428701 5.062360 7.508688 3.988584 5.847117 5.270382 4.528030 7.707669 6.701005 2.779862 4.394997 8.096494 3.081663 9.054074 7.354502 9.528356 8.764562 1.106906 5.980951 3.042133 6.751492 8.491106 7.409817 6.500184 5.828156 4.938270 3.963077 8.832192 8.318223 8.451598 9.844315 10.613135 9.337564 6.127903 1.804214 1.805082 0.000000 5.041723 2.115522 2.672300 4.473066 7.036690 6.073586 4.787018 5.945316 4.927830 7.329072 3.823985 6.310467 5.519951 4.489499 4.161511 2.733579 8.364297 2.967955 6.517971 4.756916 6.684927 5.900634 5.290236 1.102862 3.417873 6.677518 6.996426 5.483750 8.260087 7.680865 6.388364 6.786107 8.442255 8.831456 9.095434 7.383380 7.639423 6.362747 3.553604 4.687326 6.305942 5.483950 0.000000 6.498244 2.074701 3.948216 3.549663 7.836337 6.632045 5.511886 6.294251 6.011816 8.288753 4.220731 7.492464 5.445664 4.334808 5.432943 3.348766 9.023397 4.111839 6.133566 4.048878 5.922213 4.954282 6.742974 1.100536 4.143799 7.027677 7.280327 6.030255 9.303163 8.493426 7.726517 8.016897 8.993722 9.350005 9.892165 7.086541 6.752014 5.157597 2.801168 6.227612 7.813725 6.718398 1.813141 0.000000 5.829756 2.128871 3.979332 3.650302 6.376615 5.253309 4.298245 4.738538 4.926857 7.008214 3.161285 6.320049 4.102489 3.271696 4.667951 2.711809 7.523222 3.635927 4.911577 3.512618 5.059564 4.443146 6.440539 1.104553 4.703670 5.822309 5.703006 4.327770 7.971303 7.365005 6.441537 7.024230 7.406858 7.969479 8.362837 5.748673 5.966711 4.999851 3.023511 6.050920 7.455069 6.614767 1.818583 1.810355 0.000000 4.748142 2.363373 2.135042 3.992336 7.570467 6.533746 5.095055 6.997476 5.032086 7.401495 4.181944 6.406310 6.416046 5.026714 4.006907 2.882580 8.893916 2.736587 7.452676 4.943677 7.383940 6.247460 4.483044 3.257903 1.102914 6.706832 8.075956 6.985945 8.405151 7.313200 6.922688 6.462478 9.275690 9.023106 9.653146 8.476196 8.366613 6.478804 3.071751 4.206512 5.545549 3.991100 3.225094 3.466071 4.247471 0.000000 4.602978 3.772065 2.067332 5.760941 8.453924 7.640363 6.118274 8.187826 5.678152 8.103522 5.460695 6.865250 7.828890 6.519885 4.363072 4.072924 9.870329 3.339680 8.965598 6.622755 9.022404 7.951057 3.853208 4.204289 1.101032 7.963198 9.286085 8.005291 8.991937 8.128181 7.207187 6.750840 10.319520 10.111082 10.495073 9.938622 10.027622 8.223678 4.798954 3.276125 4.786147 3.474531 3.685218 4.439693 5.222456 1.809585 0.000000 3.797454 3.723979 2.136773 5.289951 7.431594 6.658369 5.192421 7.470172 4.696952 6.912476 4.740847 5.797524 7.182624 5.891014 3.507108 3.565538 8.787433 2.760793 8.366173 6.090231 8.492570 7.463369 3.187789 4.690731 1.107770 6.815732 8.528372 7.482325 7.808962 6.754526 6.360387 5.555214 9.361608 8.890069 9.402520 9.323547 9.525040 7.807433 4.454519 3.164729 4.136995 2.421785 4.425289 5.125821 5.569137 1.811328 1.808822 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2734807 0.2171934 0.1289041</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= 289 289 289 289 289 MxSgAt= 48 MxSgA2= 48.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">SDD</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 10F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX=  0.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <module cmlx:templateRef="natoms">
                        <scalar dataType="xsd:integer" dictRef="cc:natoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">1 Symmetry operations used in ECPInt.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">ECPInt: NShTT= 19306 NPrTT= 98497 LenC2= 16971 LenP2D= 53187.</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= 296 RedAO= T EigKep= 1.02D-04 NBF= 296</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296</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= 289 289 289 289 289 MxSgAt= 48 MxSgA2= 48.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1129.70761424197</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1129.80564690433</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.098032662363</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1130.00023856282</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.194591658490</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1130.02618482771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.025946264890</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1130.05010304985</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.023918222135</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1130.05201241860</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.001909368757</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1130.05211008166</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000097663056</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1130.05213236801</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000022286355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1130.05213341330</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001045282</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1130.05206808525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000065328050</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1130.05207651514</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008429895</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1130.05207596733</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000547808</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1130.05207664639</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000679061</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1130.05207665553</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000009132</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1130.05207665604</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000515</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1130.05207665612</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000084</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1130.05207665614</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1130.05207665616</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000024</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">-1130.05207666</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.125608336975e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.309975535037e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.717842002203e+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=      285046 IEndB=      285046 NGot=   402653184 MDV=   402472691</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402472691 LenY=   402384634</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">-8.57649294e-01 -1.63484154e-01 -1.30103783e-01</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="48">8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004242617 0.002537853 -0.001703580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000989170 -0.004191074 0.005085164</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003470989 -0.007842256 -0.008671210</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021630602 -0.020176478 0.021301082</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000007116 0.001504030 0.018099461</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001111190 0.009645163 -0.009945809</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005210846 0.004779629 0.000199757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002749125 0.004210952 -0.004019236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001986349 -0.004395308 -0.000139306</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000375059 0.002489627 -0.012520898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000680232 0.006333590 0.002911785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009337825 0.009991672 0.000726571</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003506872 0.008248856 -0.002937625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002886252 0.003155490 -0.001538482</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014591203 0.014733252 0.000326286</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.013052840 0.006503694 0.007206593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002090581 -0.001984522 -0.017381104</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005002753 0.010698864 -0.000096649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004002834 0.001829650 -0.000300190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.014192255 -0.003886489 -0.000179940</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.013650500 0.001430241 -0.003724381</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002307425 -0.000882505 -0.000166946</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012193590 0.007571531 -0.006678629</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002165221 -0.010827124 0.003087492</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005052135 -0.011188249 -0.008480885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001093183 0.002210169 -0.002832270</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001310460 -0.005097083 0.002115635</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004614447 0.000739238 0.003446618</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002215009 -0.002918893 0.000072129</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002566294 -0.001730942 0.004125419</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000975239 0.001090290 0.004033651</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003543870 -0.000680634 -0.001481832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000379925 0.001323282 0.001249650</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000166426 -0.002286235 0.010349413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001459696 0.001385484 0.000415998</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001722839 0.005845131 -0.001712093</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004130497 -0.000565363 0.000199558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000132389 -0.003325138 0.001941838</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011201598 -0.001775687 -0.008113335</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004608690 -0.002263672 -0.000203826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007829479 -0.003660216 0.000605703</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004507365 -0.005699814 0.004298572</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002691251 -0.001093066 -0.006519579</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004202474 -0.004020962 -0.007710524</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005024964 0.002019842 -0.003663570</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000105049 -0.002891031 0.003448017</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003064026 -0.007678158 0.005400544</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002646864 0.000783369 0.010074961</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.021630602</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.006464186</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">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">-1130.07336155339</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1130.07377497232</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000413418933</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1130.07377310869</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001863630</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1130.07377695821</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003849522</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1130.07377507285</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000001885360</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1130.07386655683</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000091483981</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1130.07387329541</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006738578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1130.07387278792</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000507494</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1130.07387336960</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000581688</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1130.07387337249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002886</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1130.07387337325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000756</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1130.07387337335</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000107</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1130.07387337334</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000011</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">-1130.07387337</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.124577276370e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.253757732918e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.690352875314e+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=      285046 IEndB=      285046 NGot=   402653184 MDV=   402472691</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402472691 LenY=   402384634</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">
                  <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="296">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296</array>
                     <array dataType="xsd:string" dictRef="x:label" size="296">O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V</array>
                     <array dataType="xsd:double" dictRef="g:orbitalener" size="296">-18.806821 -18.792255 -18.788958 -18.748243 -13.988355 -9.965977 -9.965155 -9.963634 -9.953953 -9.952060 -9.946869 -9.946240 -9.930986 -9.921583 -9.915361 -9.915136 -9.912981 -9.909793 -9.908665 -9.906312 -9.895828 -9.892718 -9.890879 -9.887791 -9.886323 -0.983750 -0.968690 -0.951328 -0.931300 -0.845713 -0.790200 -0.766275 -0.724273 -0.712851 -0.691834 -0.669139 -0.664608 -0.653579 -0.642790 -0.621502 -0.615608 -0.599358 -0.566125 -0.559604 -0.547270 -0.521947 -0.504638 -0.495632 -0.487780 -0.475735 -0.458525 -0.452269 -0.438565 -0.432600 -0.422667 -0.420061 -0.416627 -0.410144 -0.402141 -0.399226 -0.396644 -0.393434 -0.388141 -0.382020 -0.381084 -0.372882 -0.365118 -0.349507 -0.345479 -0.341156 -0.338876 -0.332438 -0.328683 -0.326112 -0.317567 -0.311275 -0.306842 -0.295425 -0.289860 -0.283820 -0.281272 -0.274022 -0.272740 -0.258146 -0.243204 -0.230004 -0.220067 -0.204815 -0.188050 -0.173303 -0.162925 -0.054394 -0.035665 -0.015321 0.001386 0.010977 0.036599 0.051720 0.077393 0.083329 0.085374 0.097823 0.099584 0.103904 0.109420 0.113625 0.118668 0.123875 0.130457 0.131778 0.139315 0.141030 0.145409 0.149968 0.151995 0.153047 0.157918 0.161404 0.164357 0.165702 0.167213 0.171049 0.175746 0.181277 0.191094 0.191833 0.196238 0.198018 0.201832 0.204686 0.215749 0.217741 0.219029 0.222346 0.228089 0.235335 0.241330 0.242661 0.253967 0.255836 0.262703 0.266254 0.269738 0.275805 0.279626 0.286872 0.291296 0.299788 0.300658 0.306997 0.309720 0.312413 0.321742 0.322975 0.331668 0.339109 0.344850 0.346910 0.352217 0.354668 0.361097 0.367696 0.369488 0.379005 0.382606 0.386445 0.391225 0.397803 0.405206 0.407911 0.410538 0.413768 0.423964 0.432348 0.433241 0.443935 0.447037 0.454335 0.459381 0.467102 0.478984 0.486857 0.489234 0.505162 0.512603 0.531928 0.534681 0.543637 0.554442 0.558964 0.572149 0.575194 0.587468 0.596587 0.605359 0.606809 0.617037 0.627876 0.638651 0.643485 0.662386 0.682754 0.695606 0.711347 0.734188 0.741221 0.751964 0.768799 0.785460 0.807624 0.812552 0.826964 0.835257 0.842757 0.859325 0.866769 0.875885 0.887809 0.893738 0.907207 0.915283 0.923015 0.937228 0.949770 0.959198 0.963984 0.976665 0.983164 0.996043 1.007451 1.014770 1.026652 1.039401 1.048911 1.060371 1.070644 1.073835 1.085925 1.092181 1.102365 1.110663 1.118274 1.130935 1.140739 1.146614 1.155708 1.158588 1.169491 1.172339 1.183003 1.191842 1.202697 1.226668 1.232623 1.244179 1.259655 1.273280 1.274261 1.291711 1.307673 1.324485 1.344037 1.398549 1.426749 1.457242 1.489463 1.650491 1.721312 1.743561 1.789097 1.824904 22.295359 22.462549 22.507286 22.519576 22.534878 22.552219 22.565974 22.596570 22.607112 22.622868 22.643256 22.661377 22.678905 22.700517 22.715025 22.734364 22.743051 22.768401 22.807864 22.866444 31.574789 41.534289 41.554759 41.572415 41.587711</array>
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                  </module>
                  <scalar dataType="xsd:string" dictRef="g:totalkineticener">1.124577276370D+03</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT19050.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-24T11:37:56.000+02:00</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">O O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">-0.238670 -0.376139 -0.289697 -0.428228 -0.124271 -0.175515 0.101320 -0.694139 0.225361 -0.412369 0.251173 -0.530876 0.448475 -0.048872 -0.013249 0.009091 -0.648206 -0.002283 -0.523494 0.140887 -0.206939 -0.401772 -0.501321 -0.521595 -0.535041 0.220766 0.226128 0.247396 0.214647 0.197174 0.242763 0.239995 0.220243 0.200908 0.233691 0.244850 0.226688 0.255973 0.394708 0.252079 0.221731 0.215689 0.239371 0.235248 0.256377 0.270645 0.225964 0.213336</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.orbital.closedshell">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="296">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296</array>
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                               dictRef="cc:occupation"
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                                dataType="xsd:double"
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                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">22  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">23  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">24  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">25  C  1S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">2S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">3S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">4S</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">5PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PX</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PY</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">6PZ</scalar>
                           <scalar dataType="xsd:string" dictRef="x:label">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>
                           <scalar dataType="xsd:string" dictRef="x:label">48  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="296">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="x:label"
                               size="296">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   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9   C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25  C  1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26  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|48  H  1S|2S</array>
                        <matrix cols="1"
                                dataType="xsd:double"
                                dictRef="g:totaloccup"
                                rows="296">1.13230 0.85941 0.94125 0.89884 0.96188 1.17713 1.29743 0.16580 0.35018 0.47291 1.13224 0.85956 0.92140 0.94839 1.31966 1.07711 1.05381 0.48241 0.30206 0.31036 1.13233 0.85942 0.93872 0.92020 1.25916 1.03710 1.13063 0.40723 0.22535 0.38473 1.13226 0.85948 0.94175 0.89763 1.14586 1.11684 1.20640 0.31045 0.36158 0.47062 1.15941 0.83082 0.82976 0.78364 0.90915 0.89026 1.20633 0.05501 0.05917 0.38695 1.17435 0.81394 0.72428 0.63684 0.87375 0.81259 0.90930 0.05806 0.00049 0.15549 1.17434 0.81363 0.74565 0.47984 0.91221 0.89751 0.78207 -0.05778 -0.04939 0.20170 1.17423 0.81405 0.72051 0.69741 0.89570 0.88996 0.89998 0.24028 0.18082 0.18312 1.17432 0.81373 0.74669 0.45088 0.91305 0.90007 0.79112 -0.14872 -0.08149 0.21631 1.17433 0.81417 0.72950 0.63961 0.80961 0.92745 0.89320 0.03766 0.18551 0.19671 1.17428 0.81371 0.73953 0.51403 0.89978 0.90926 0.81034 -0.12805 -0.22229 0.22356 1.17422 0.81413 0.72343 0.63916 0.91142 0.85485 0.92604 0.16856 0.10096 0.20683 1.17439 0.81375 0.75276 0.41810 0.92576 0.87577 0.77922 -0.15670 -0.13909 0.12450 1.17427 0.81379 0.73608 0.51563 0.88192 0.89492 0.84666 -0.03728 0.01515 0.18164 1.17438 0.81376 0.76163 0.39454 0.76910 0.94571 0.83556 -0.02855 0.13998 0.21055 1.17437 0.81372 0.75304 0.41013 0.91425 0.75943 0.87288 0.09984 -0.08087 0.24870 1.17428 0.81428 0.73437 0.69531 0.90192 0.84909 0.92791 0.18302 0.14948 0.21199 1.17432 0.81384 0.75286 0.35978 0.87592 0.82452 0.86649 0.09975 -0.00579 0.22655 1.17434 0.81402 0.74516 0.57256 0.91458 0.90611 0.81018 0.11233 0.20403 0.25654 1.17446 0.81383 0.76752 0.37039 0.91857 0.80811 0.79500 0.00218 0.09499 0.15421 1.17441 0.81412 0.75498 0.52320 0.93836 0.88756 0.77892 0.14193 0.00297 0.20006 1.17435 0.81406 0.74882 0.54923 0.89944 0.91429 0.81451 0.07748 0.14194 0.24184 1.17437 0.81429 0.75084 0.68058 0.79804 0.86687 0.96167 0.12029 0.13656 0.19170 1.17439 0.81426 0.74839 0.69792 0.97836 0.94765 0.69284 0.19349 0.19162 0.07435 1.17439 0.81428 0.74764 0.69131 0.97970 0.82328 0.82028 0.20556 0.13290 0.13107 0.50701 0.27946 0.51701 0.25713 0.50800 0.24825 0.51674 0.26849 0.51127 0.29757 0.50984 0.24700 0.50950 0.25505 0.51563 0.25788 0.50841 0.30186 0.51380 0.25961 0.51725 0.24585 0.51651 0.25885 0.51206 0.23827 0.45154 0.14907 0.51053 0.23703 0.51398 0.25764 0.51373 0.28259 0.51000 0.23131 0.51311 0.25364 0.51125 0.24608 0.50935 0.23219 0.51412 0.25680 0.51319 0.27606</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="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="48">O O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="48">-0.257122 -0.406996 -0.294879 -0.442875 -0.110499 -0.159085 0.100215 -0.696063 0.224034 -0.407747 0.265835 -0.519596 0.431539 -0.022769 -0.016647 0.034515 -0.641639 0.011761 -0.509854 0.100742 -0.216527 -0.375957 -0.495208 -0.513272 -0.520405 0.213532 0.225865 0.243750 0.214771 0.191158 0.243160 0.235447 0.226490 0.189725 0.226589 0.236896 0.224640 0.249678 0.399382 0.252440 0.228389 0.203675 0.258697 0.233258 0.242663 0.258464 0.229082 0.210751</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-1.13270596e+00 -6.31302166e-02 -2.62243922e-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">-2.8791 -0.1605 -0.6666</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.9596</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-133.9964 -132.6281 -150.8700</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">12.3444 -8.6830 8.0237</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">5.1684 6.5368 -11.7052 12.3444 -8.6830 8.0237</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-25.9535 -45.6505 9.2964 -17.1357 -29.3612 22.6762 -2.4887 -24.2034 -2.7419 9.1177</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-5167.3468 -4364.7018 -537.7933 20.1517 -174.8388 -6.1438 45.5370 -173.6526 -15.7488 -1677.5056 -1121.3416 -888.0190 -63.2225 -108.7156 -23.6708</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">-1130.0738734</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">9.611E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">1.102E-5</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">3.8426149,4.8599194,-8.7025342,9.1777767,-6.4556089,5.9654131</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C20H23N1O4)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.132706 -0.0631302 -0.2622439</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="-3.90383695"
                        y3="0.48651884"
                        z3="-0.40432902">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000009340 -0.000003747 0.000007430</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000011336 0.000019973 -0.000012842</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000009650 -0.000009892 -0.000003503</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000007998 -0.000013659 0.000012639</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000006478 0.000016475 -0.000026543</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000024445 -0.000044782 -0.000013942</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000011251 -0.000010302 0.000004424</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000022980 0.000025107 0.000008197</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000010112 -0.000007659 -0.000000399</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000009210 -0.000005945 -0.000000526</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000020703 0.000035797 -0.000006919</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000013554 0.000003400 -0.000018127</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">-0.000009606 -0.000019736 0.000010002</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000005792 -0.000007421 0.000008959</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">-0.000004271 0.000011142 -0.000016119</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000025766 -0.000045533 -0.000005431</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000006171 0.000008190 -0.000005050</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000006607 0.000007305 0.000005820</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000007840 -0.000004200 0.000013233</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000004220 0.000026031 -0.000011934</array>
                     </property>
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               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H23NO4/c1-21-9-8-12-16-13(21)10-11-6-5-7-14(22)15(11)17(16)19(24-3)20(25-4)18(12)23-2/h5-7,13,22H,8-10H2,1-4H3">
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         </module>
      </module>
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               </parameter>
               <parameter dictRef="cc:hostname">
                  <scalar dataType="xsd:string">GINC-KIMIK2073</scalar>
               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">CBGUSER</scalar>
               </parameter>
               <parameter dictRef="cc:title">
                  <scalar dataType="xsd:string">000189603</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">24-Oct-2017</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 09</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">24-Apr-2013</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G09RevD.01</scalar>
               </parameter>
            </parameterList>
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         <module dictRef="cc:initialization" id="initialization">
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               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C20H23NO4)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
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               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">SDD</scalar>
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               <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>
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            </parameterList>
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                        y3="3.51222"
                        z3="1.63817"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.55793"
                        y3="2.96344"
                        z3="-1.08275"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.21707"
                        y3="2.63463"
                        z3="0.52568"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.79839"
                        y3="4.70783"
                        z3="-0.44016"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.19443"
                        y3="4.73793"
                        z3="1.25336"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.34066"
                        y3="5.64772"
                        z3="-0.04526"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.55752"
                        y3="1.59114"
                        z3="-0.52643"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.74104"
                        y3="-0.41916"
                        z3="0.43687"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.36955"
                        y3="-2.38711"
                        z3="1.23905"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.98978"
                        y3="-2.81383"
                        z3="0.72214"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.98672"
                        y3="-1.27793"
                        z3="-0.92439"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.89834"
                        y3="0.09791"
                        z3="-0.1714"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.85028"
                        y3="-0.96198"
                        z3="0.8467"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.88079"
                        y3="-3.0820"
                        z3="-2.28737"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.50742"
                        y3="-4.10042"
                        z3="-1.71887"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.80539"
                        y3="-2.40109"
                        z3="-2.26739"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.95106"
                        y3="-3.70047"
                        z3="0.69143"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.58209"
                        y3="-4.08653"
                        z3="0.00931"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.42314"
                        y3="-2.85851"
                        z3="1.32784"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a39" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
               </bondArray>
               <formula concise="C 20 H 23 N 1 O 4"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">318.2182999999998</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/C20H23NO4/c1-21-9-8-12-16-13(21)10-11-6-5-7-14(22)15(11)17(16)19(24-3)20(25-4)18(12)23-2/h5-7,13,22H,8-10H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,23,24,25,21,19,22,12,10,8,13,9,6,20,14,7,11,15,16,18,5,4,1,2,3/CRV:5.3,6.3,7.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:48OOOONCC3CC3CC3CC3C3C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s5;s7;s9s10;s8;s11s13;s1s9;s2s11;s5;s3s15s16;s13;s4s14;s19;s20s21;s1;s2;s3;s6;s8;s8;s10;s10;s12;s12;s17;s17;s17;s19;s21;s22;s4;s23;s23;s23;s24;s24;s24;s25;s25;s25;/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-5496.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=000189603-Freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=4</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=3GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p freq=noraman PBEPBE/SDD</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=5,98=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,18=1,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/8=1,10=1,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,30=1/3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">000189603</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="48">0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="48">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /mnt/data/applications/G09/g09/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Initialization pass.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </module>
                  <module cmlx:templateRef="l103.catchall">
                     <list cmlx:templateRef="l103.discard">
                        <scalar dataType="xsd:string" dictRef="x:discard"/>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Search for a local minimum.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000209 0.000062 0.101082 0.024997</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">-1.495983e-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">2308.7537104985</scalar>
                     <module cmlx:templateRef="symaddnuc">
                        <scalar dataType="xsd:integer" dictRef="cc:basiscount">296</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:primbasis">692</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">296</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">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">48</scalar>
                        <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">48</scalar>
                        <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                        <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                        <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     </module>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="1">
                        <atomArray>
                           <atom elementType="O"
                                 id="a1"
                                 x3="-3.903837"
                                 y3="0.486519"
                                 z3="-0.404329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-0.111329"
                                 y3="-2.656996"
                                 z3="-0.36312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-2.823125"
                                 y3="-2.275953"
                                 z3="-0.638485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="1.861109"
                                 y3="-2.638432"
                                 z3="1.218848">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="0.017276"
                                 y3="3.561249"
                                 z3="-0.148272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="0.668657"
                                 y3="2.260615"
                                 z3="0.150689">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.286732"
                                 y3="1.068435"
                                 z3="0.022723">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="1.862895"
                                 y3="1.975768"
                                 z3="-0.791389">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="-1.677135"
                                 y3="1.261418"
                                 z3="-0.100118">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="-1.296117"
                                 y3="3.670273"
                                 z3="0.532137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="0.300713"
                                 y3="-0.246916"
                                 z3="-0.009384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-2.278517"
                                 y3="2.65349"
                                 z3="-0.057453">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="2.580928"
                                 y3="0.731374"
                                 z3="-0.301283">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="1.786217"
                                 y3="-0.388107"
                                 z3="0.117962">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-2.553158"
                                 y3="0.144891"
                                 z3="-0.260416">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-0.600727"
                                 y3="-1.320748"
                                 z3="-0.215651">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="0.885141"
                                 y3="4.713411"
                                 z3="0.177286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.007303"
                                 y3="-1.160576"
                                 z3="-0.325773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="3.985459"
                                 y3="0.716784"
                                 z3="-0.196246">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="2.481908"
                                 y3="-1.51216"
                                 z3="0.688553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="4.648929"
                                 y3="-0.40713"
                                 z3="0.349964">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="3.897252"
                                 y3="-1.505663"
                                 z3="0.795316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-4.971079"
                                 y3="-0.495913"
                                 z3="-0.150012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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                           <atom elementType="C"
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                           <atom elementType="H"
                                 id="a30"
                                 x3="-1.200281"
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                           <atom elementType="H"
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                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a39" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 23 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">318.2182999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H23NO4/c1-21-9-8-12-16-13(21)10-11-6-5-7-14(22)15(11)17(16)19(24-3)20(25-4)18(12)23-2/h5-7,13,22H,8-10H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,23,24,25,21,19,22,12,10,8,13,9,6,20,14,7,11,15,16,18,5,4,1,2,3/CRV:5.3,6.3,7.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:48OOOONCC3CC3CC3CC3C3C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s5;s7;s9s10;s8;s11s13;s1s9;s2s11;s5;s3s15s16;s13;s4s14;s19;s20s21;s1;s2;s3;s6;s8;s8;s10;s10;s12;s12;s17;s17;s17;s19;s21;s22;s4;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.distmat">
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6.049608 5.334290 7.977010 6.756805 7.015744 6.886351 7.653768 7.573185 8.521031 5.804427 5.328250 3.445589 0.000000 2.134567 5.097673 2.399776 7.303230 7.004283 6.757246 5.337821 7.584290 4.252183 6.342454 5.464171 4.852010 7.854607 6.910206 2.896118 4.443092 8.461005 3.041222 9.220036 7.644398 9.758482 9.051750 1.100660 5.456202 3.174937 7.331897 8.597143 7.226490 6.949193 6.621886 4.890121 4.532378 9.060992 8.896053 8.781709 9.974085 10.847824 9.666976 6.386595 0.000000 2.045310 6.412153 3.912840 8.344420 6.854903 6.921446 5.698218 8.009208 4.379196 5.868317 6.210745 4.432499 8.503884 7.705341 3.346691 5.484451 8.212184 4.092402 9.903181 8.576732 10.572212 9.972940 1.101313 6.968447 4.539610 7.425060 8.917328 7.746501 6.261739 6.083073 4.494450 3.756331 8.975701 8.594592 8.351125 10.567905 11.666721 10.658052 7.531455 1.814104 0.000000 2.135174 5.176331 2.835782 6.927607 6.718828 6.428701 5.062360 7.508688 3.988584 5.847117 5.270381 4.528031 7.707669 6.701006 2.779862 4.394998 8.096494 3.081664 9.054074 7.354501 9.528356 8.764562 1.106906 5.980951 3.042133 6.751492 8.491106 7.409818 6.500184 5.828156 4.938270 3.963077 8.832192 8.318223 8.451598 9.844315 10.613136 9.337564 6.127903 1.804214 1.805081 0.000000 5.041723 2.115521 2.672300 4.473066 7.036691 6.073586 4.787018 5.945316 4.927830 7.329072 3.823985 6.310468 5.519950 4.489499 4.161511 2.733579 8.364297 2.967955 6.517971 4.756916 6.684927 5.900633 5.290236 1.102862 3.417873 6.677518 6.996426 5.483750 8.260087 7.680865 6.388364 6.786107 8.442256 8.831456 9.095434 7.383380 7.639424 6.362746 3.553603 4.687326 6.305941 5.483950 0.000000 6.498244 2.074701 3.948216 3.549663 7.836337 6.632045 5.511885 6.294252 6.011816 8.288753 4.220731 7.492464 5.445663 4.334808 5.432942 3.348765 9.023397 4.111838 6.133566 4.048878 5.922213 4.954281 6.742973 1.100536 4.143799 7.027676 7.280328 6.030255 9.303163 8.493426 7.726516 8.016897 8.993721 9.350005 9.892165 7.086541 6.752014 5.157598 2.801168 6.227612 7.813724 6.718398 1.813141 0.000000 5.829756 2.128871 3.979333 3.650302 6.376615 5.253308 4.298245 4.738538 4.926857 7.008214 3.161285 6.320050 4.102488 3.271696 4.667951 2.711810 7.523222 3.635927 4.911577 3.512618 5.059564 4.443146 6.440539 1.104553 4.703670 5.822308 5.703007 4.327770 7.971303 7.365005 6.441536 7.024230 7.406858 7.969478 8.362837 5.748673 5.966712 4.999851 3.023510 6.050921 7.455069 6.614768 1.818583 1.810354 0.000000 4.748142 2.363373 2.135042 3.992336 7.570467 6.533745 5.095055 6.997476 5.032085 7.401495 4.181943 6.406310 6.416045 5.026714 4.006907 2.882580 8.893915 2.736587 7.452676 4.943676 7.383940 6.247460 4.483043 3.257904 1.102914 6.706831 8.075956 6.985945 8.405151 7.313200 6.922687 6.462478 9.275690 9.023105 9.653146 8.476196 8.366614 6.478804 3.071751 4.206512 5.545548 3.991100 3.225093 3.466071 4.247472 0.000000 4.602978 3.772065 2.067332 5.760941 8.453925 7.640363 6.118273 8.187826 5.678152 8.103522 5.460694 6.865250 7.828890 6.519885 4.363072 4.072924 9.870329 3.339680 8.965598 6.622755 9.022404 7.951057 3.853208 4.204288 1.101032 7.963198 9.286085 8.005291 8.991937 8.128181 7.207187 6.750840 10.319520 10.111082 10.495073 9.938622 10.027623 8.223677 4.798954 3.276125 4.786147 3.474531 3.685217 4.439693 5.222456 1.809585 0.000000 3.797454 3.723980 2.136774 5.289952 7.431595 6.658368 5.192421 7.470172 4.696952 6.912475 4.740847 5.797524 7.182624 5.891015 3.507108 3.565538 8.787432 2.760793 8.366173 6.090231 8.492571 7.463370 3.187789 4.690731 1.107770 6.815732 8.528372 7.482325 7.808962 6.754526 6.360387 5.555214 9.361608 8.890069 9.402520 9.323546 9.525041 7.807434 4.454520 3.164729 4.136994 2.421785 4.425289 5.125821 5.569138 1.811329 1.808822 0.000000</array>
                  </module>
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C20H23NO4</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="3.609176"
                                 y3="1.266026"
                                 z3="0.137571">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="0.631913"
                                 y3="-2.656941"
                                 z3="0.250407">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="3.198662"
                                 y3="-1.671499"
                                 z3="0.375149">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-1.387239"
                                 y3="-3.075222"
                                 z3="-1.212995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a5"
                                 x3="-0.914478"
                                 y3="3.370704"
                                 z3="0.176722">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="-1.271581"
                                 y3="1.958359"
                                 z3="-0.111517">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="-0.065014"
                                 y3="1.013648"
                                 z3="-0.065099">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="-2.30983"
                                 y3="1.402315"
                                 z3="0.892329">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.250428"
                                 y3="1.516723"
                                 z3="-0.019502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="0.295558"
                                 y3="3.78063"
                                 z3="-0.576682">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a11"
                                 x3="-0.336208"
                                 y3="-0.401015"
                                 z3="-0.026957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="1.517144"
                                 y3="3.009344"
                                 z3="-0.067351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-2.756252"
                                 y3="0.031038"
                                 z3="0.418409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-1.756101"
                                 y3="-0.875241"
                                 z3="-0.07039">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.364709"
                                 y3="0.627393"
                                 z3="0.065439">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="0.795948"
                                 y3="-1.243341"
                                 z3="0.103296">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.039095"
                                 y3="4.297848"
                                 z3="-0.072872">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="2.133757"
                                 y3="-0.768443"
                                 z3="0.134552">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-4.124727"
                                 y3="-0.301668"
                                 z3="0.395229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.213022"
                                 y3="-2.123639"
                                 z3="-0.623364">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-4.548854"
                                 y3="-1.542791"
                                 z3="-0.135289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-3.596889"
                                 y3="-2.438256"
                                 z3="-0.647185">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="4.853387"
                                 y3="0.553903"
                                 z3="-0.199588">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="0.616585"
                                 y3="-3.128132"
                                 z3="1.656536">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="3.47987"
                                 y3="-2.628422"
                                 z3="-0.720148">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="-1.726685"
                                 y3="1.88079"
                                 z3="-1.138827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="-3.186714"
                                 y3="2.065985"
                                 z3="0.967604">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="-1.831668"
                                 y3="1.364943"
                                 z3="1.89147">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a29"
                                 x3="0.448232"
                                 y3="4.864676"
                                 z3="-0.424823">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a30"
                                 x3="0.169947"
                                 y3="3.613359"
                                 z3="-1.678365">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a31"
                                 x3="1.781826"
                                 y3="3.36688"
                                 z3="0.946298">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a32"
                                 x3="2.397773"
                                 y3="3.208779"
                                 z3="-0.704534">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a33"
                                 x3="-2.887476"
                                 y3="4.080102"
                                 z3="0.59656">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.411688"
                                 y3="4.259607"
                                 z3="-1.128289">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="-1.707665"
                                 y3="5.329747"
                                 z3="0.13749">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="-4.858431"
                                 y3="0.417205"
                                 z3="0.776897">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-5.613096"
                                 y3="-1.802118"
                                 z3="-0.158546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="-3.883765"
                                 y3="-3.400584"
                                 z3="-1.081387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-0.469887"
                                 y3="-3.051719"
                                 z3="-0.771854">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="5.093457"
                                 y3="-0.209956"
                                 z3="0.55562">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="5.62159"
                                 y3="1.342796"
                                 z3="-0.219627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="4.780006"
                                 y3="0.080182"
                                 z3="-1.197308">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="1.594849"
                                 y3="-2.910531"
                                 z3="2.116922">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="0.440965"
                                 y3="-4.213512"
                                 z3="1.608719">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-0.199656"
                                 y3="-2.630641"
                                 z3="2.209971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="2.591486"
                                 y3="-3.246795"
                                 z3="-0.931827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="4.306467"
                                 y3="-3.257146"
                                 z3="-0.354476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="3.792513"
                                 y3="-2.087407"
                                 z3="-1.634867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a23" order="S"/>
                           <bond atomRefs2="a1 a15" order="S"/>
                           <bond atomRefs2="a2 a24" order="S"/>
                           <bond atomRefs2="a2 a16" order="S"/>
                           <bond atomRefs2="a3 a25" order="S"/>
                           <bond atomRefs2="a3 a18" order="S"/>
                           <bond atomRefs2="a4 a20" order="S"/>
                           <bond atomRefs2="a4 a39" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a10" order="S"/>
                           <bond atomRefs2="a5 a17" order="S"/>
                           <bond atomRefs2="a6 a8" order="S"/>
                           <bond atomRefs2="a6 a7" order="S"/>
                           <bond atomRefs2="a6 a26" order="S"/>
                           <bond atomRefs2="a7 a11" order="S"/>
                           <bond atomRefs2="a7 a9" order="S"/>
                           <bond atomRefs2="a8 a13" order="S"/>
                           <bond atomRefs2="a8 a28" order="S"/>
                           <bond atomRefs2="a8 a27" order="S"/>
                           <bond atomRefs2="a9 a12" order="S"/>
                           <bond atomRefs2="a9 a15" order="S"/>
                           <bond atomRefs2="a10 a12" order="S"/>
                           <bond atomRefs2="a10 a30" order="S"/>
                           <bond atomRefs2="a10 a29" order="S"/>
                           <bond atomRefs2="a11 a14" order="S"/>
                           <bond atomRefs2="a11 a16" order="S"/>
                           <bond atomRefs2="a12 a31" order="S"/>
                           <bond atomRefs2="a12 a32" order="S"/>
                           <bond atomRefs2="a13 a14" order="S"/>
                           <bond atomRefs2="a13 a19" order="S"/>
                           <bond atomRefs2="a14 a20" order="S"/>
                           <bond atomRefs2="a15 a18" order="S"/>
                           <bond atomRefs2="a16 a18" order="S"/>
                           <bond atomRefs2="a17 a34" order="S"/>
                           <bond atomRefs2="a17 a35" order="S"/>
                           <bond atomRefs2="a17 a33" order="S"/>
                           <bond atomRefs2="a19 a21" order="S"/>
                           <bond atomRefs2="a19 a36" order="S"/>
                           <bond atomRefs2="a20 a22" order="S"/>
                           <bond atomRefs2="a21 a22" order="S"/>
                           <bond atomRefs2="a21 a37" order="S"/>
                           <bond atomRefs2="a22 a38" order="S"/>
                           <bond atomRefs2="a23 a42" order="S"/>
                           <bond atomRefs2="a23 a41" order="S"/>
                           <bond atomRefs2="a23 a40" order="S"/>
                           <bond atomRefs2="a24 a45" order="S"/>
                           <bond atomRefs2="a24 a43" order="S"/>
                           <bond atomRefs2="a24 a44" order="S"/>
                           <bond atomRefs2="a25 a48" order="S"/>
                           <bond atomRefs2="a25 a46" order="S"/>
                           <bond atomRefs2="a25 a47" order="S"/>
                        </bondArray>
                        <formula concise="C 20 H 23 N 1 O 4"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">318.2182999999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C20H23NO4/c1-21-9-8-12-16-13(21)10-11-6-5-7-14(22)15(11)17(16)19(24-3)20(25-4)18(12)23-2/h5-7,13,22H,8-10H2,1-4H3">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,23,24,25,21,19,22,12,10,8,13,9,6,20,14,7,11,15,16,18,5,4,1,2,3/CRV:5.3,6.3,7.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:48OOOONCC3CC3CC3CC3C3C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s5;s7;s9s10;s8;s11s13;s1s9;s2s11;s5;s3s15s16;s13;s4s14;s19;s20s21;s1;s2;s3;s6;s8;s8;s10;s10;s12;s12;s17;s17;s17;s19;s21;s22;s4;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2734807 0.2171934 0.1289041</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= 19306 NPrTT= 98497 LenC2= 16971 LenP2D= 53187.</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= 296 RedAO= T EigKep= 1.02D-04 NBF= 296</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296</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= 289 289 289 289 289 MxSgAt= 48 MxSgA2= 48.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">0</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1129.74500918179</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1129.82781174273</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.082802560940</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1130.01982672342</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.192014980690</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1130.04917013266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.029343409240</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1130.07132719137</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.022157058709</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1130.07348754287</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.002160351502</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1130.07360201739</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000114474519</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1130.07362545331</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000023435919</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1130.07362725469</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001801386</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1130.07379601410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000168759404</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1130.07380454011</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008526010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1130.07380172843</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000002811678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1130.07380494650</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000003218072</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1130.07380503095</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000084445</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1130.07380503182</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000877</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1130.07380503195</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000131</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1130.07380503206</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000103</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1130.07380503192</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000138</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">-1130.07380503</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">18</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.124577593627e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-7.253757965958e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">2.690352856801e+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=      285538 IEndB=      285538 NGot=   402653184 MDV=   402472199</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX=   402472199 LenY=   402384142</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=    48.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     49 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="4">Minotr: Closed shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 402652404 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= 780000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 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 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 0 Test12= 1.87D-14 1.00D-09 XBig12= 7.24D+02 1.59D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 144 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 1 Test12= 1.87D-14 1.00D-09 XBig12= 1.77D+02 2.03D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 2 Test12= 1.87D-14 1.00D-09 XBig12= 6.45D-01 4.33D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">144 vectors produced by pass 3 Test12= 1.87D-14 1.00D-09 XBig12= 2.66D-04 9.96D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">94 vectors produced by pass 4 Test12= 1.87D-14 1.00D-09 XBig12= 3.43D-08 1.71D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">7 vectors produced by pass 5 Test12= 1.87D-14 1.00D-09 XBig12= 3.89D-12 1.41D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">2 vectors produced by pass 6 Test12= 1.87D-14 1.00D-09 XBig12= 3.16D-15 3.43D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 679 with 147 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 248.37 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">332.104 10.913 272.303 -3.080 9.721 140.706</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">601.907 26.159 493.810 -1.939 47.170 255.890</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">PT10979.700S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2017-10-24T12:23:59.000+02:00</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="91">-18.80682 -18.79226 -18.78896 -18.74824 -13.98836 -9.96598 -9.96516 -9.96364 -9.95396 -9.95205 -9.94687 -9.94624 -9.93098 -9.92158 -9.91535 -9.91514 -9.91299 -9.90978 -9.90867 -9.90630 -9.89582 -9.89272 -9.89088 -9.88779 -9.88632 -0.98375 -0.96870 -0.95133 -0.93130 -0.84571 -0.79020 -0.76627 -0.72427 -0.71285 -0.69183 -0.66914 -0.66461 -0.65358 -0.64279 -0.62150 -0.61561 -0.59936 -0.56613 -0.55960 -0.54727 -0.52195 -0.50464 -0.49563 -0.48778 -0.47574 -0.45853 -0.45227 -0.43856 -0.43260 -0.42267 -0.42006 -0.41663 -0.41014 -0.40214 -0.39922 -0.39665 -0.39343 -0.38815 -0.38202 -0.38109 -0.37288 -0.36512 -0.34951 -0.34548 -0.34116 -0.33888 -0.33244 -0.32868 -0.32611 -0.31757 -0.31127 -0.30684 -0.29543 -0.28986 -0.28382 -0.28127 -0.27402 -0.27274 -0.25815 -0.24320 -0.23000 -0.22006 -0.20482 -0.18805 -0.17330 -0.16293</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="205">-0.05439 -0.03567 -0.01531 0.00138 0.01098 0.03660 0.05171 0.07739 0.08333 0.08537 0.09783 0.09959 0.10391 0.10943 0.11363 0.11868 0.12387 0.13046 0.13179 0.13932 0.14103 0.14543 0.14998 0.15199 0.15304 0.15792 0.16140 0.16436 0.16570 0.16722 0.17105 0.17574 0.18128 0.19110 0.19184 0.19624 0.19803 0.20183 0.20469 0.21575 0.21776 0.21904 0.22236 0.22811 0.23534 0.24135 0.24266 0.25396 0.25583 0.26270 0.26625 0.26974 0.27579 0.27963 0.28686 0.29125 0.29979 0.30066 0.30699 0.30971 0.31241 0.32173 0.32298 0.33165 0.33911 0.34484 0.34689 0.35222 0.35466 0.36110 0.36770 0.36946 0.37902 0.38261 0.38645 0.39122 0.39781 0.40521 0.40795 0.41053 0.41378 0.42396 0.43237 0.43323 0.44396 0.44704 0.45435 0.45942 0.46710 0.47898 0.48686 0.48926 0.50518 0.51265 0.53193 0.53470 0.54361 0.55445 0.55900 0.57214 0.57520 0.58746 0.59656 0.60534 0.60681 0.61707 0.62787 0.63868 0.64352 0.66239 0.68277 0.69563 0.71137 0.73420 0.74122 0.75197 0.76880 0.78546 0.80767 0.81257 0.82696 0.83527 0.84277 0.85933 0.86678 0.87591 0.88781 0.89373 0.90722 0.91528 0.92302 0.93726 0.94977 0.95920 0.96399 0.97667 0.98317 0.99604 1.00746 1.01478 1.02668 1.03941 1.04889 1.06036 1.07065 1.07383 1.08593 1.09218 1.10236 1.11066 1.11829 1.13092 1.14073 1.14661 1.15571 1.15858 1.16947 1.17234 1.18301 1.19184 1.20268 1.22669 1.23262 1.24418 1.25966 1.27327 1.27425 1.29170 1.30767 1.32448 1.34402 1.39854 1.42678 1.45725 1.48946 1.65047 1.72130 1.74358 1.78909 1.82491 22.29536 22.46255 22.50729 22.51956 22.53488 22.55223 22.56598 22.59657 22.60712 22.62287 22.64326 22.66138 22.67891 22.70052 22.71503 22.73437 22.74305 22.76840 22.80787 22.86644 31.57478 41.53429 41.55475 41.57241 41.58771</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="48">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="48">O O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="48">-0.257133 -0.406989 -0.294906 -0.442891 -0.110475 -0.158999 0.100171 -0.696203 0.224108 -0.407465 0.265221 -0.519744 0.431616 -0.022197 -0.016822 0.034985 -0.641674 0.011654 -0.509886 0.100648 -0.216544 -0.375991 -0.495252 -0.513282 -0.520405 0.213459 0.225883 0.243745 0.214732 0.191079 0.243183 0.235472 0.226479 0.189736 0.226616 0.236923 0.224636 0.249690 0.399381 0.252451 0.228406 0.203676 0.258697 0.233268 0.242667 0.258442 0.229095 0.210739</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 C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="25">-0.257133 -0.406989 -0.294906 -0.043510 -0.110475 0.054460 0.100171 -0.226575 0.224108 -0.001653 0.265221 -0.041088 0.431616 -0.022197 -0.016822 0.034985 0.001157 0.011654 -0.272964 0.100648 0.008092 -0.126302 0.189281 0.221350 0.177872</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.13188443e+00 1.93967645e-01 1.94538884e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.32104362e+02 1.09129721e+01 2.72302677e+02 -3.08020789e+00 9.72109102e+00 1.40706310e+02</array>
                  </module>
               </property>
               <property dictRef="cc:frequencies">
                  <module cmlx:templateRef="l716.forcematrix">
                     <module cmlx:templateRef="lowfreq">
                        <array cmlx:templateRef="lowfreq"
                               dataType="xsd:double"
                               dictRef="g:1716.lowfreq"
                               size="9">-9.8029 -7.7092 -6.3404 -0.0005 -0.0004 0.0002 27.4386 45.5406 48.5666</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations">
                        <array dataType="xsd:integer" dictRef="x:serial" size="138">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="138">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="138">27.3246 45.4640 48.5090 70.5204 83.1419 97.4730 107.9528 124.5136 131.6886 156.4190 165.5133 174.7434 187.4500 200.9957 207.1064 224.7378 231.4960 238.4447 252.3217 276.0845 298.9955 301.2121 312.6598 337.2927 344.0612 361.2396 381.9931 411.6195 426.8042 434.8594 464.3386 477.7113 503.7074 506.6277 531.2806 543.1538 557.0032 574.5753 600.4177 604.4735 659.7050 681.3798 719.1453 733.9936 750.3943 771.6944 788.0200 798.7149 818.0226 834.4549 883.4651 886.6308 899.2599 905.9244 926.7388 963.0921 969.1980 972.4046 987.4019 1014.0290 1031.3416 1044.5639 1070.5792 1073.3312 1084.9276 1097.2487 1108.0135 1110.4388 1113.0363 1118.3420 1134.0728 1150.4899 1154.4304 1157.7108 1159.6469 1164.8595 1169.1184 1203.0386 1220.8756 1226.0892 1228.9315 1250.6369 1270.6591 1285.8432 1296.9170 1312.3005 1331.3481 1338.0384 1356.4193 1365.6921 1377.1088 1388.7209 1402.0219 1411.4371 1430.5009 1432.9318 1435.7626 1442.2500 1450.2741 1454.3505 1454.9767 1458.2829 1458.4860 1459.2744 1468.6420 1472.0304 1473.8798 1479.0193 1481.6247 1482.7085 1484.1116 1556.4618 1578.7003 1594.7803 1615.5819 2786.1996 2841.9595 2861.2845 2967.9928 2978.4141 2983.9466 2987.5411 2991.6714 3033.7193 3035.9281 3038.2208 3049.0488 3069.8064 3074.8888 3088.6784 3090.0272 3098.4144 3120.8061 3124.6123 3126.4572 3130.2404 3145.4098 3170.6116</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="138">3.3178 3.6603 2.9792 3.4220 4.3565 3.6928 3.9639 3.6685 1.4544 1.6895 1.0795 1.5632 3.7943 2.8670 1.8682 1.3866 3.9272 2.8827 2.6874 4.5234 5.0928 3.5515 5.6710 4.4487 3.0750 4.2888 6.2793 5.0474 4.3049 3.9954 3.8301 4.9940 3.2655 5.6392 4.0465 6.8190 4.0878 4.0981 4.4739 4.7010 5.9465 5.6187 3.7487 5.6562 4.1743 3.5903 1.6349 5.6573 5.0784 3.0324 1.4708 4.3041 1.8367 2.0168 2.9293 2.7756 1.3813 5.8624 2.5684 3.3220 2.7542 3.6157 2.4242 2.5819 2.0253 2.8956 1.2606 1.2473 1.4330 1.2627 2.1517 1.9655 1.4164 1.4454 1.6045 1.4914 1.1950 1.5939 1.8659 2.2294 1.9261 1.7994 2.1117 4.1897 1.7981 1.5997 1.9062 1.8664 3.2801 2.1687 2.0144 2.0757 1.8223 2.2184 1.3430 1.3776 1.3493 1.3813 1.8230 1.4374 1.1194 1.1902 1.1603 1.0736 1.0794 1.0580 1.0497 1.0789 1.2187 1.0894 1.6573 8.7036 6.6693 9.0004 5.9448 1.0778 1.0694 1.0589 1.0341 1.0346 1.0649 1.0300 1.0630 1.0778 1.0827 1.0663 1.0978 1.0962 1.0981 1.0966 1.0991 1.1058 1.1042 1.0867 1.1056 1.1047 1.0931 1.0974</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="138">0.0015 0.0045 0.0041 0.0100 0.0177 0.0207 0.0272 0.0335 0.0149 0.0244 0.0174 0.0281 0.0786 0.0682 0.0472 0.0413 0.1240 0.0966 0.1008 0.2031 0.2682 0.1898 0.3266 0.2982 0.2145 0.3297 0.5398 0.5039 0.4620 0.4452 0.4866 0.6715 0.4882 0.8528 0.6729 1.1853 0.7472 0.7971 0.9503 1.0120 1.5248 1.5370 1.1423 1.7954 1.3849 1.2597 0.5982 2.1264 2.0022 1.2440 0.6764 1.9935 0.8751 0.9752 1.4823 1.5168 0.7645 3.2660 1.4754 2.0125 1.7260 2.3244 1.6370 1.7525 1.4046 2.0540 0.9118 0.9062 1.0460 0.9305 1.6305 1.5328 1.1122 1.1414 1.2713 1.1923 0.9623 1.3591 1.6387 1.9746 1.7139 1.6582 2.0088 4.0814 1.7819 1.6231 1.9907 1.9687 3.5557 2.3831 2.2507 2.3586 2.1105 2.6039 1.6192 1.6665 1.6388 1.6929 2.2591 1.7913 1.3962 1.4913 1.4542 1.3470 1.3718 1.3507 1.3435 1.3905 1.5762 1.4111 2.1507 12.4230 9.7933 13.4870 9.1421 4.9298 5.0890 5.1079 5.3671 5.4072 5.5863 5.4167 5.6057 5.8443 5.8792 5.7991 6.0132 6.0866 6.1172 6.1636 6.1831 6.2548 6.3363 6.2510 6.3676 6.3775 6.3721 6.5000</array>
                        <array dataType="xsd:double" dictRef="cc:irintensity" size="138">2.8026 1.9701 3.3343 1.9767 0.8561 6.2588 3.3061 0.4585 1.8098 2.2885 0.1222 0.8048 1.9547 1.6809 1.4478 0.7694 0.6345 2.2536 1.6663 7.3326 6.8973 3.5165 7.3839 7.9055 2.9586 7.1949 5.7480 0.9578 0.9517 4.1987 4.2525 1.8060 3.6622 6.3448 1.0992 3.1300 6.1380 5.1522 0.3349 5.8926 7.0146 5.6451 6.4580 29.6412 24.2724 1.8226 41.8840 1.6276 23.3803 13.9513 2.9646 6.2027 7.8438 63.7540 5.2902 30.8133 5.9445 133.1749 12.4653 21.4032 23.9595 81.2048 31.1803 18.0390 32.9603 23.8268 9.1842 2.2118 15.8733 3.1034 17.1948 3.3764 13.0527 0.1888 12.4932 15.7888 1.4366 13.3460 67.7663 9.3165 3.9743 48.9807 31.2900 5.1632 2.2513 20.9769 94.9718 59.7187 12.7559 96.8230 28.4353 84.8443 54.9575 3.5520 34.4769 17.8289 0.5391 26.6745 54.6084 11.4054 12.1558 24.3459 19.2935 5.4709 5.3386 7.5101 21.9195 20.0849 7.5457 32.7588 7.9745 39.2409 50.1213 16.0518 36.3845 40.9837 57.5958 177.5990 82.4010 101.1694 17.1265 80.6422 14.7088 17.0691 85.1674 526.3190 18.7322 36.1311 28.5592 43.2123 32.3269 18.0924 19.6739 6.0903 18.1634 14.3716 23.1707 21.8205</array>
                        <array dataType="xsd:integer" dictRef="cc:atomicNumber" size="48">8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1</array>
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                             units="nonsi:hartree">-1129.660437</scalar>
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                             units="nonsi:hartree">-1129.659492</scalar>
                     <scalar dataType="xsd:string"
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                             units="nonsi:hartree">-1129.735722</scalar>
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               </property>
               <property>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">10</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.895</scalar>
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                        <list>
                           <scalar dataType="xsd:integer" dictRef="g:nvib">11</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.885</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.857</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">14</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.838</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:s.vob">2.124</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">15</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.830</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">16</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.649</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.803</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">17</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.653</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.793</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">19</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.759</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">21</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">22</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.693</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.701</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">1.193</scalar>
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                        <list>
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                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.735</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.552</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">28</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.445</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">29</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.394</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">31</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.754</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">32</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.834</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:cv.vib">1.299</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">33</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.859</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.642</scalar>
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                           <scalar dataType="xsd:integer" dictRef="g:nvib">35</scalar>
                           <scalar dataType="xsd:double" dictRef="cc:ethermo.vib">0.886</scalar>
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                           <scalar dataType="xsd:double" dictRef="cc:s.vob">0.442</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">16.109919</scalar>
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               </property>
               <property dictRef="cc:forces">
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               <property dictRef="cc:multipole">
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                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.8770 0.4930 0.4945</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.9605</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-129.9545 -138.1082 -150.1525</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-12.2124 -8.2477 -9.0430</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.4506 1.2969 -10.7474 -12.2124 -8.2477 -9.0430</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">80.2598 2.8333 10.3465 29.2913 -13.1428 -19.2247 26.4372 -8.4774 13.1085 5.1134</array>
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                        y3="0.716784"
                        z3="-0.196246"/>
                  <atom elementType="C"
                        id="a20"
                        x3="2.481908"
                        y3="-1.51216"
                        z3="0.688553"/>
                  <atom elementType="C"
                        id="a21"
                        x3="4.648929"
                        y3="-0.40713"
                        z3="0.349964"/>
                  <atom elementType="C"
                        id="a22"
                        x3="3.897252"
                        y3="-1.505663"
                        z3="0.795316"/>
                  <atom elementType="C"
                        id="a23"
                        x3="-4.971079"
                        y3="-0.495913"
                        z3="-0.150012"/>
                  <atom elementType="C"
                        id="a24"
                        x3="0.092747"
                        y3="-3.082234"
                        z3="-1.769171"/>
                  <atom elementType="C"
                        id="a25"
                        x3="-2.942856"
                        y3="-3.294941"
                        z3="0.430057"/>
                  <atom elementType="H"
                        id="a26"
                        x3="1.068731"
                        y3="2.266125"
                        z3="1.203501"/>
                  <atom elementType="H"
                        id="a27"
                        x3="2.568802"
                        y3="2.822225"
                        z3="-0.807362"/>
                  <atom elementType="H"
                        id="a28"
                        x3="1.464893"
                        y3="1.852505"
                        z3="-1.818385"/>
                  <atom elementType="H"
                        id="a29"
                        x3="-1.682105"
                        y3="4.694584"
                        z3="0.379405"/>
                  <atom elementType="H"
                        id="a30"
                        x3="-1.200281"
                        y3="3.512225"
                        z3="1.638165"/>
                  <atom elementType="H"
                        id="a31"
                        x3="-2.557931"
                        y3="2.963436"
                        z3="-1.08275"/>
                  <atom elementType="H"
                        id="a32"
                        x3="-3.21707"
                        y3="2.634625"
                        z3="0.525682"/>
                  <atom elementType="H"
                        id="a33"
                        x3="1.798392"
                        y3="4.707833"
                        z3="-0.440164"/>
                  <atom elementType="H"
                        id="a34"
                        x3="1.194428"
                        y3="4.737931"
                        z3="1.25336"/>
                  <atom elementType="H"
                        id="a35"
                        x3="0.34066"
                        y3="5.647716"
                        z3="-0.045261"/>
                  <atom elementType="H"
                        id="a36"
                        x3="4.557517"
                        y3="1.591138"
                        z3="-0.526434"/>
                  <atom elementType="H"
                        id="a37"
                        x3="5.741039"
                        y3="-0.41916"
                        z3="0.436865"/>
                  <atom elementType="H"
                        id="a38"
                        x3="4.369545"
                        y3="-2.387107"
                        z3="1.239052"/>
                  <atom elementType="H"
                        id="a39"
                        x3="0.989783"
                        y3="-2.813827"
                        z3="0.722139"/>
                  <atom elementType="H"
                        id="a40"
                        x3="-4.986719"
                        y3="-1.277931"
                        z3="-0.924387"/>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.898335"
                        y3="0.097912"
                        z3="-0.171403"/>
                  <atom elementType="H"
                        id="a42"
                        x3="-4.85028"
                        y3="-0.961978"
                        z3="0.846699"/>
                  <atom elementType="H"
                        id="a43"
                        x3="-0.880791"
                        y3="-3.0820"
                        z3="-2.287368"/>
                  <atom elementType="H"
                        id="a44"
                        x3="0.507415"
                        y3="-4.100419"
                        z3="-1.718874"/>
                  <atom elementType="H"
                        id="a45"
                        x3="0.805389"
                        y3="-2.401087"
                        z3="-2.267386"/>
                  <atom elementType="H"
                        id="a46"
                        x3="-1.951064"
                        y3="-3.700466"
                        z3="0.691431"/>
                  <atom elementType="H"
                        id="a47"
                        x3="-3.582093"
                        y3="-4.086532"
                        z3="0.009305"/>
                  <atom elementType="H"
                        id="a48"
                        x3="-3.423139"
                        y3="-2.858506"
                        z3="1.327836"/>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a15" order="S"/>
                  <bond atomRefs2="a2 a24" order="S"/>
                  <bond atomRefs2="a2 a16" order="S"/>
                  <bond atomRefs2="a3 a25" order="S"/>
                  <bond atomRefs2="a3 a18" order="S"/>
                  <bond atomRefs2="a4 a20" order="S"/>
                  <bond atomRefs2="a4 a39" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a10" order="S"/>
                  <bond atomRefs2="a5 a17" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a7" order="S"/>
                  <bond atomRefs2="a6 a26" order="S"/>
                  <bond atomRefs2="a7 a11" order="S"/>
                  <bond atomRefs2="a7 a9" order="S"/>
                  <bond atomRefs2="a8 a13" order="S"/>
                  <bond atomRefs2="a8 a28" order="S"/>
                  <bond atomRefs2="a8 a27" order="S"/>
                  <bond atomRefs2="a9 a12" order="S"/>
                  <bond atomRefs2="a9 a15" order="S"/>
                  <bond atomRefs2="a10 a12" order="S"/>
                  <bond atomRefs2="a10 a30" order="S"/>
                  <bond atomRefs2="a10 a29" order="S"/>
                  <bond atomRefs2="a11 a14" order="S"/>
                  <bond atomRefs2="a11 a16" order="S"/>
                  <bond atomRefs2="a12 a31" order="S"/>
                  <bond atomRefs2="a12 a32" order="S"/>
                  <bond atomRefs2="a13 a14" order="S"/>
                  <bond atomRefs2="a13 a19" order="S"/>
                  <bond atomRefs2="a14 a20" order="S"/>
                  <bond atomRefs2="a15 a18" order="S"/>
                  <bond atomRefs2="a16 a18" order="S"/>
                  <bond atomRefs2="a17 a34" order="S"/>
                  <bond atomRefs2="a17 a35" order="S"/>
                  <bond atomRefs2="a17 a33" order="S"/>
                  <bond atomRefs2="a19 a21" order="S"/>
                  <bond atomRefs2="a19 a36" order="S"/>
                  <bond atomRefs2="a20 a22" order="S"/>
                  <bond atomRefs2="a21 a22" order="S"/>
                  <bond atomRefs2="a21 a37" order="S"/>
                  <bond atomRefs2="a22 a38" order="S"/>
                  <bond atomRefs2="a23 a42" order="S"/>
                  <bond atomRefs2="a23 a41" order="S"/>
                  <bond atomRefs2="a23 a40" order="S"/>
                  <bond atomRefs2="a24 a45" order="S"/>
                  <bond atomRefs2="a24 a43" order="S"/>
                  <bond atomRefs2="a24 a44" order="S"/>
                  <bond atomRefs2="a25 a48" order="S"/>
                  <bond atomRefs2="a25 a46" order="S"/>
                  <bond atomRefs2="a25 a47" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">318.2182999999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C20H23NO4/c1-21-9-8-12-16-13(21)10-11-6-5-7-14(22)15(11)17(16)19(24-3)20(25-4)18(12)23-2/h5-7,13,22H,8-10H2,1-4H3">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:17,23,24,25,21,19,22,12,10,8,13,9,6,20,14,7,11,15,16,18,5,4,1,2,3/CRV:5.3,6.3,7.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3/rA:48OOOONCC3CC3CC3CC3C3C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s6;s7;s5;s7;s9s10;s8;s11s13;s1s9;s2s11;s5;s3s15s16;s13;s4s14;s19;s20s21;s1;s2;s3;s6;s8;s8;s10;s10;s12;s12;s17;s17;s17;s19;s21;s22;s4;s23;s23;s23;s24;s24;s24;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
